150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.742800 0.000000 0.000000 }, { 5.231087 9.992124 0.000000 }, { 0.864998 2.091057 26.073988 }] Yb 7.369619 6.525604 14.610559 1.339957 Yb 5.811230 3.052575 23.457203 1.304514 Yb 6.147044 5.012360 19.342206 1.420977 Yb 9.469266 5.557577 11.463429 1.339954 Yb 11.027655 9.030606 2.616785 1.304505 Yb 10.691841 7.070821 6.731782 1.420965 H 11.160504 4.040585 16.979381 0.119299 H 12.031611 6.257296 13.733169 0.117166 H 6.011144 2.290617 14.969077 0.125762 H 6.768480 1.798401 11.086660 0.116874 H 8.584112 7.832323 20.277740 0.113825 H 8.644826 9.936729 16.864655 0.119334 H 2.666830 3.884097 17.482609 0.121240 H 3.511242 6.191108 14.340693 0.108157 H 1.424867 1.629171 0.803079 0.126578 H 6.782084 10.673150 24.402645 0.116275 H 7.860438 2.871563 0.907375 0.115776 H 7.614730 7.620651 24.204483 0.118473 H 10.403030 3.528885 23.531774 0.111132 H 9.994361 4.837968 19.795372 0.117347 H 1.931788 3.752943 23.372723 0.107703 H 12.277113 4.947141 19.586780 0.114591 H 9.737699 9.526370 21.341559 0.124924 H 4.636444 1.612673 17.928474 0.120419 H 5.678381 8.042596 9.094607 0.119299 H 4.807274 5.825885 12.340819 0.117166 H 10.827741 9.792564 11.104911 0.125761 H 10.070405 10.284780 14.987328 0.116874 H 8.254773 4.250858 5.796248 0.113825 H 8.194059 2.146452 9.209333 0.119334 H 14.172055 8.199084 8.591379 0.121241 H 13.327643 5.892073 11.733295 0.108157 H 15.414018 10.454010 25.270909 0.126585 H 10.056801 1.410031 1.671343 0.116278 H 8.978447 9.211618 25.166613 0.115775 H 9.224155 4.462530 1.869505 0.118475 H 6.435855 8.554296 2.542214 0.111131 H 6.844524 7.245213 6.278616 0.117346 H 14.907097 8.330238 2.701265 0.107703 H 4.561772 7.136040 6.487208 0.114593 H 7.101186 2.556811 4.732429 0.124927 H 12.202441 10.470508 8.145514 0.120418 C 9.917227 5.356920 15.002973 0.573492 C 11.356471 5.179219 15.328898 -0.009762 C 11.784869 4.466930 16.439649 -0.097001 C 12.296967 5.808593 14.504960 -0.117981 C 7.247832 3.563033 13.005705 0.590600 C 5.923195 1.791438 14.189464 -0.101668 C 6.376416 1.499836 11.874094 -0.103922 C 7.788378 7.593310 17.745956 0.621340 C 8.510844 8.706401 18.468206 -0.033052 C 8.835962 8.590638 19.803194 -0.101495 C 8.881432 9.845581 17.758993 -0.106964 C 4.761693 5.084165 16.361427 0.620093 C 3.303115 5.051382 15.965103 -0.019951 C 2.384910 4.383898 16.749930 -0.100975 C 2.882199 5.747312 14.862173 -0.098995 C 3.514294 2.365599 24.937162 0.540504 C 2.157084 2.200953 25.562938 -0.013239 C 0.856948 0.965745 0.479761 -0.093676 C 6.508554 11.241531 25.085784 -0.101062 C 7.151869 5.077183 24.858940 0.540604 C 8.038286 6.130624 25.497753 -0.016291 C 7.910601 3.724592 0.542339 -0.094306 C 8.115733 7.406300 24.958021 -0.099054 C 8.456518 3.986150 21.795247 0.620155 C 9.943080 4.143818 21.680521 -0.016637 C 10.775353 3.824406 22.731303 -0.094147 C 10.531707 4.585717 20.512406 -0.105249 C 3.490500 4.374710 21.307663 0.614257 C 12.727000 4.302858 21.445855 -0.013481 C 12.142294 3.932369 22.632222 -0.094234 C 11.901483 4.657615 20.387251 -0.103566 C 5.496482 1.817992 20.426362 0.614255 C 9.934576 10.708528 19.735402 -0.021324 C 9.535899 9.599696 20.436792 -0.096709 C 9.605840 10.846064 18.397806 -0.106580 C 6.483782 2.241075 13.005705 -0.010138 C 6.921658 6.726261 11.071015 0.573491 C 5.482414 6.903962 10.745090 -0.009761 C 5.054016 7.616251 9.634339 -0.096999 C 4.541918 6.274588 11.569028 -0.117979 C 9.591053 8.520148 13.068283 0.590599 C 10.915690 10.291743 11.884524 -0.101664 C 10.462469 10.583345 14.199894 -0.103919 C 9.050507 4.489871 8.328032 0.621340 C 8.328041 3.376780 7.605782 -0.033051 C 8.002923 3.492543 6.270794 -0.101496 C 7.957453 2.237600 8.314995 -0.106966 C 12.077192 6.999016 9.712561 0.620093 C 13.535770 7.031799 10.108885 -0.019951 C 14.453975 7.699283 9.324058 -0.100974 C 3.213886 6.335869 11.211815 -0.098996 C 13.324591 9.717582 1.136826 0.540509 C 14.681801 9.882228 0.511050 -0.013239 C 15.981937 11.117436 25.594227 -0.093676 C 10.330331 0.841650 0.988204 -0.101060 C 9.687016 7.005998 1.215048 0.540604 C 8.800599 5.952557 0.576235 -0.016292 C 8.928284 8.358589 25.531649 -0.094303 C 8.723152 4.676881 1.115967 -0.099049 C 8.382367 8.097031 4.278741 0.620154 C 6.895805 7.939363 4.393467 -0.016635 C 6.063532 8.258775 3.342685 -0.094148 C 6.307178 7.497464 5.561582 -0.105251 C 13.348385 7.708471 4.766325 0.614254 C 4.111885 7.780323 4.628133 -0.013478 C 4.696591 8.150812 3.441766 -0.094236 C 4.937402 7.425566 5.686737 -0.103566 C 11.342403 10.265189 5.647626 0.614255 C 6.904309 1.374653 6.338586 -0.021323 C 7.302986 2.483485 5.637196 -0.096711 C 7.233045 1.237117 7.676182 -0.106583 C 10.355103 9.842106 13.068283 -0.010139 O 9.564606 5.603152 13.812174 -0.598367 O 9.060200 5.362579 15.920777 -0.488205 O 7.513227 7.771649 16.530908 -0.520322 O 5.522531 5.801306 15.660037 -0.575002 O 7.036602 4.322609 13.954798 -0.489228 O 8.028561 3.776016 12.035753 -0.525705 O 9.115565 11.600912 24.035002 -0.477277 O 4.255207 3.319656 25.333487 -0.463506 O 6.424820 5.381258 23.878558 -0.471044 O 7.142265 3.921955 25.343134 -0.451518 O 8.011109 3.259340 22.700014 -0.522254 O 10.923952 11.694727 21.641410 -0.525216 O 4.185080 4.132308 22.321941 -0.547723 O 7.521197 6.562716 18.413711 -0.616915 O 5.112082 4.444611 17.357454 -0.582715 O 3.961961 4.642931 20.191696 -0.580707 O 5.940135 2.739507 19.706720 -0.535673 O 7.742036 4.612573 20.984346 -0.572798 O 7.274279 6.480029 12.261814 -0.598368 O 7.778685 6.720602 10.153211 -0.488205 O 9.325658 4.311532 9.543080 -0.520320 O 11.316354 6.281875 10.413951 -0.575003 O 9.802283 7.760572 12.119190 -0.489225 O 8.810324 8.307165 14.038235 -0.525706 O 7.723320 0.482269 2.038986 -0.477279 O 12.583678 8.763525 0.740501 -0.463510 O 10.414065 6.701923 2.195430 -0.471047 O 9.696620 8.161226 0.730854 -0.451515 O 8.827776 8.823841 3.373974 -0.522252 O 5.914933 0.388454 4.432578 -0.525215 O 12.653805 7.950873 3.752047 -0.547720 O 9.317688 5.520465 7.660277 -0.616912 O 11.726803 7.638570 8.716534 -0.582713 O 12.876924 7.440250 5.882292 -0.580706 O 10.898750 9.343674 6.367268 -0.535671 O 9.096849 7.470608 5.089642 -0.572795 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 7.369619 6.525604 14.610559 1.339957 190.914999 0.41699641E+04 0.15616429E+06 23.984931 19.213012 0.171258 1.810133 0.999593 79.548814 208.443501 0.492682 0.331963 -1.244255 -0.046110 0.033388 0.002232 0.056973 -0.104963 0.063597 -0.033795 -0.021154 -0.324979 -0.131559 -0.044384 0.175943 29.221710 31.112002 6.641753 -2.445892 24.114167 3.458284 32.438962 0.006630 2 Yb 5.811230 3.052575 23.457203 1.304514 188.694167 0.44165832E+04 0.16762015E+06 23.970092 19.802000 0.192641 1.811877 0.999701 80.426514 211.439081 0.484734 0.332938 -1.244627 0.024684 -0.061258 0.004874 0.066224 -0.151104 0.052079 -0.114968 -0.194554 -0.253858 -0.143157 -0.123934 0.267091 29.345995 38.218021 8.415999 0.187952 20.238050 2.359560 29.581914 0.005934 3 Yb 6.147044 5.012360 19.342206 1.420977 173.196372 0.36155296E+04 0.13041794E+06 22.422532 17.858081 0.141938 1.824188 0.999201 76.342922 195.158822 0.513348 0.330772 -1.247652 0.013271 0.017183 -0.010423 0.024083 -0.177524 -0.041650 0.175872 -0.097122 -0.268509 -0.218649 -0.082224 0.300874 27.116012 28.549100 8.162891 0.515636 24.917606 -7.662667 27.881331 -0.004562 4 Yb 9.469266 5.557577 11.463429 1.339954 190.915520 0.41699776E+04 0.15616494E+06 23.984980 19.213049 0.171256 1.810132 0.999593 79.548890 208.443853 0.492681 0.331963 -1.244255 0.046110 -0.033388 -0.002233 0.056972 -0.104964 0.063596 -0.033796 -0.021157 -0.324981 -0.131559 -0.044385 0.175944 29.221772 31.112093 6.641765 -2.445911 24.114206 3.458281 32.439016 0.006621 5 Yb 11.027655 9.030606 2.616785 1.304505 188.695643 0.44166229E+04 0.16762206E+06 23.970232 19.802103 0.192648 1.811877 0.999701 80.426737 211.440060 0.484732 0.332938 -1.244627 -0.024686 0.061260 -0.004874 0.066226 -0.151107 0.052080 -0.114970 -0.194557 -0.253863 -0.143159 -0.123937 0.267096 29.346183 38.218294 8.416076 0.187940 20.238179 2.359567 29.582076 0.005924 6 Yb 10.691841 7.070821 6.731782 1.420965 173.197933 0.36155693E+04 0.13041977E+06 22.422693 17.858204 0.141931 1.824185 0.999201 76.343104 195.159761 0.513345 0.330773 -1.247651 -0.013271 -0.017184 0.010423 0.024084 -0.177526 -0.041651 0.175873 -0.097121 -0.268508 -0.218651 -0.082226 0.300876 27.116211 28.549314 8.162943 0.515623 24.917760 -7.662738 27.881559 -0.004604 7 H 11.160504 4.040585 16.979381 0.119299 1.155601 0.84884264E+01 0.83396376E+02 1.734440 1.641456 -0.868015 2.473782 0.999040 3.270253 8.747749 0.523750 1.190316 -0.732098 -0.025468 -0.019462 0.024506 0.040348 0.006342 -0.001754 -0.012452 0.006977 0.005768 -0.015053 0.000942 0.014111 1.757644 1.904861 0.213809 -0.313485 1.536906 -0.273869 1.831166 0.000109 8 H 12.031611 6.257296 13.733169 0.117166 1.046073 0.74480929E+01 0.72340344E+02 1.741356 1.623998 -1.090079 2.363911 0.996435 3.611241 10.293586 0.474912 1.327875 -0.697405 -0.008913 0.021032 -0.030525 0.038126 0.000390 -0.000428 -0.011422 0.004753 0.008536 -0.012372 0.000922 0.011450 1.800566 1.703107 -0.183446 0.241526 1.576279 -0.436960 2.122311 0.000090 9 H 6.011144 2.290617 14.969077 0.125762 1.070564 0.76485840E+01 0.73983297E+02 1.711159 1.605140 -0.861621 2.479687 0.999265 3.325445 9.133232 0.501276 1.263212 -0.713792 0.003796 0.019727 0.034733 0.040124 0.006769 -0.002388 0.005887 -0.003032 0.036248 -0.014178 0.000218 0.013960 1.753470 1.378223 0.111388 -0.009673 1.844176 0.432144 2.038010 0.000597 10 H 6.768480 1.798401 11.086660 0.116874 1.014989 0.70646547E+01 0.67294287E+02 1.668418 1.552034 -0.998798 2.407004 0.997779 3.449940 9.542156 0.502893 1.278624 -0.708432 0.015593 0.009776 -0.031965 0.036884 0.003834 -0.007198 0.003308 -0.009362 0.030785 -0.013776 0.000887 0.012889 1.717895 1.467686 0.204204 -0.396931 1.558793 -0.241360 2.127205 0.000456 11 H 8.584112 7.832323 20.277740 0.113825 1.112853 0.79367738E+01 0.77343692E+02 1.733744 1.616145 -1.025026 2.391212 0.997939 3.441255 9.430472 0.509305 1.234092 -0.719269 -0.006058 -0.030203 0.022532 0.038166 0.004973 0.000862 -0.008531 -0.011193 0.036044 -0.014152 -0.002286 0.016438 1.787486 1.421676 0.254886 -0.073168 2.222992 -0.368185 1.717790 0.000322 12 H 8.644826 9.936729 16.864655 0.119334 1.156166 0.83647783E+01 0.82670723E+02 1.789602 1.668651 -1.060402 2.380308 0.997175 3.458656 9.574890 0.496479 1.248268 -0.716535 -0.010713 0.005719 -0.036902 0.038849 0.002814 0.005254 -0.009133 -0.009310 0.025725 -0.012929 -0.001924 0.014854 1.837604 1.448874 0.068596 0.160240 1.586450 -0.038176 2.477488 0.000563 13 H 2.666830 3.884097 17.482609 0.121240 1.078773 0.76004764E+01 0.73877536E+02 1.752326 1.621568 -1.075545 2.374278 0.996989 3.521845 9.902928 0.485706 1.297360 -0.704485 0.010646 -0.022828 0.030398 0.039478 0.001045 -0.001139 -0.013899 0.001755 0.006102 -0.013967 -0.000305 0.014273 1.826470 1.646285 -0.213552 0.247001 1.683560 -0.461052 2.149564 0.000079 14 H 3.511242 6.191108 14.340693 0.108157 1.176178 0.85897909E+01 0.85497079E+02 1.804944 1.685378 -1.182571 2.312232 0.995688 3.579447 9.958560 0.496243 1.240061 -0.717405 0.020741 0.019698 -0.020635 0.035270 0.002161 -0.003870 -0.009484 -0.001325 0.007381 -0.008785 -0.003137 0.011922 1.853303 2.071139 0.249185 -0.374717 1.547968 -0.310017 1.940802 0.000509 15 H 1.424867 1.629171 0.803079 0.126578 1.064241 0.77173916E+01 0.73576709E+02 1.599981 1.533302 -0.875157 2.472455 0.999281 3.107862 8.024097 0.562368 1.142394 -0.744290 0.022886 0.028740 0.015740 0.039969 0.007241 0.000248 0.013716 -0.006220 -0.005828 -0.014634 -0.002300 0.016935 1.608468 1.703417 0.310346 0.093020 1.685729 0.173481 1.436259 0.000998 16 H 6.782084 10.673150 24.402645 0.116275 1.111627 0.80923990E+01 0.78793312E+02 1.707367 1.614943 -0.819768 2.491491 0.999501 3.284664 8.831441 0.520506 1.208561 -0.727174 0.008879 -0.025340 -0.030163 0.040382 0.003738 -0.001357 0.015927 -0.004988 -0.001254 -0.015784 -0.001541 0.017325 1.750098 1.608901 -0.237845 -0.272751 1.795772 0.342926 1.845620 0.000661 17 H 7.860438 2.871563 0.907375 0.115776 1.070454 0.74739093E+01 0.72427687E+02 1.740015 1.603663 -1.267555 2.277533 0.994864 3.637683 10.252309 0.489824 1.290356 -0.704614 -0.002810 -0.032973 0.016677 0.037057 0.002439 0.007125 -0.004817 -0.007274 0.009001 -0.010905 0.002181 0.008725 1.820429 1.415732 0.021658 0.058455 2.477814 -0.344830 1.567740 0.001071 18 H 7.614730 7.620651 24.204483 0.118473 1.074334 0.77904022E+01 0.74882884E+02 1.643597 1.565122 -0.866043 2.470454 0.999241 3.223603 8.517621 0.540400 1.179146 -0.734131 -0.020602 0.011805 -0.032187 0.039998 -0.000354 0.009855 -0.010079 -0.008329 0.011670 -0.014053 -0.001885 0.015938 1.664443 1.545459 -0.054664 0.370400 1.549627 -0.107451 1.898242 0.000825 19 H 10.403030 3.528885 23.531774 0.111132 1.040074 0.75878349E+01 0.74231458E+02 1.748340 1.649467 -1.217650 2.302248 0.994647 3.716459 10.721454 0.465624 1.344623 -0.693438 -0.014587 -0.011914 0.032361 0.037442 0.001280 -0.002287 -0.004298 0.013935 0.032390 -0.013188 0.001038 0.012150 1.795500 1.720298 0.060065 -0.296313 1.452609 -0.324045 2.213594 0.000285 20 H 9.994361 4.837968 19.795372 0.117347 1.074337 0.76881843E+01 0.74707898E+02 1.728058 1.617214 -1.004669 2.404652 0.997880 3.469860 9.654968 0.494107 1.275682 -0.709702 -0.018883 0.012310 -0.029739 0.037316 0.002352 0.003763 -0.009141 0.010120 0.028891 -0.014377 0.000601 0.013776 1.776624 1.863355 -0.187298 0.377583 1.448067 -0.259346 2.018449 0.000133 21 H 1.931788 3.752943 23.372723 0.107703 1.161468 0.84400235E+01 0.84514528E+02 1.852470 1.715863 -1.349309 2.232612 0.993418 3.825718 11.045774 0.467590 1.308136 -0.700540 0.020601 -0.001377 0.028116 0.034882 0.000365 0.004709 0.001112 0.009863 0.017748 -0.007978 -0.001146 0.009124 1.925608 1.994499 -0.186869 0.477182 1.494072 -0.347112 2.288252 0.000243 22 H 12.277113 4.947141 19.586780 0.114591 1.174934 0.84733292E+01 0.84002317E+02 1.804142 1.674073 -1.095178 2.358731 0.996520 3.516278 9.745037 0.498131 1.240297 -0.717783 0.012631 0.012793 -0.031097 0.035920 -0.000464 0.000273 -0.008240 0.007115 0.021625 -0.010918 -0.000056 0.010973 1.867300 1.756138 0.073744 -0.395893 1.438798 -0.270207 2.406963 0.000288 23 H 9.737699 9.526370 21.341559 0.124924 1.077347 0.76597062E+01 0.73549968E+02 1.669307 1.568566 -0.848969 2.484287 0.999390 3.225558 8.607526 0.529555 1.204549 -0.727905 0.006286 -0.005160 0.039083 0.039920 0.004937 0.003034 -0.007972 -0.009143 0.039010 -0.014648 -0.001837 0.016485 1.710634 1.347937 0.050698 0.180031 1.494491 -0.008393 2.289473 0.000771 24 H 4.636444 1.612673 17.928474 0.120419 1.011029 0.70917833E+01 0.67801642E+02 1.683054 1.570773 -1.001651 2.407491 0.998125 3.464846 9.686716 0.491042 1.304676 -0.702954 0.010915 0.030949 -0.021667 0.039325 0.005044 0.000727 -0.007214 -0.008307 0.030568 -0.012337 -0.001512 0.013849 1.737664 1.385837 0.228422 -0.080391 2.123192 -0.345170 1.703964 0.000628 25 H 5.678381 8.042596 9.094607 0.119299 1.155606 0.84884697E+01 0.83396956E+02 1.734450 1.641464 -0.868015 2.473783 0.999040 3.270258 8.747787 0.523746 1.190322 -0.732097 0.025469 0.019461 -0.024506 0.040348 0.006341 -0.001754 -0.012452 0.006978 0.005768 -0.015053 0.000942 0.014111 1.757654 1.904872 0.213811 -0.313488 1.536913 -0.273871 1.831176 0.000098 26 H 4.807274 5.825885 12.340819 0.117166 1.046073 0.74480924E+01 0.72340340E+02 1.741356 1.623998 -1.090077 2.363912 0.996435 3.611241 10.293587 0.474912 1.327875 -0.697405 0.008913 -0.021032 0.030525 0.038126 0.000390 -0.000428 -0.011422 0.004753 0.008536 -0.012372 0.000923 0.011450 1.800566 1.703108 -0.183447 0.241527 1.576279 -0.436960 2.122311 0.000090 27 H 10.827741 9.792564 11.104911 0.125761 1.070566 0.76486061E+01 0.73983600E+02 1.711166 1.605146 -0.861619 2.479688 0.999265 3.325450 9.133266 0.501274 1.263217 -0.713791 -0.003797 -0.019727 -0.034733 0.040124 0.006770 -0.002388 0.005887 -0.003032 0.036248 -0.014178 0.000218 0.013960 1.753477 1.378228 0.111389 -0.009673 1.844184 0.432147 2.038018 0.000592 28 H 10.070405 10.284780 14.987328 0.116874 1.014989 0.70646582E+01 0.67294341E+02 1.668420 1.552036 -0.998795 2.407006 0.997779 3.449942 9.542169 0.502892 1.278626 -0.708431 -0.015593 -0.009776 0.031964 0.036884 0.003834 -0.007199 0.003308 -0.009362 0.030785 -0.013776 0.000887 0.012889 1.717897 1.467687 0.204204 -0.396933 1.558794 -0.241360 2.127209 0.000458 29 H 8.254773 4.250858 5.796248 0.113825 1.112854 0.79367794E+01 0.77343714E+02 1.733741 1.616141 -1.025032 2.391209 0.997939 3.441253 9.430446 0.509307 1.234087 -0.719270 0.006058 0.030203 -0.022532 0.038166 0.004973 0.000862 -0.008531 -0.011193 0.036044 -0.014151 -0.002286 0.016437 1.787482 1.421673 0.254885 -0.073168 2.222987 -0.368185 1.717786 0.000315 30 H 8.194059 2.146452 9.209333 0.119334 1.156164 0.83647591E+01 0.82670453E+02 1.789597 1.668647 -1.060406 2.380306 0.997175 3.458650 9.574856 0.496481 1.248265 -0.716536 0.010713 -0.005719 0.036902 0.038849 0.002814 0.005254 -0.009133 -0.009310 0.025725 -0.012929 -0.001924 0.014854 1.837599 1.448871 0.068596 0.160240 1.586446 -0.038176 2.477481 0.000559 31 H 14.172055 8.199084 8.591379 0.121241 1.078777 0.76005063E+01 0.73877876E+02 1.752327 1.621569 -1.075549 2.374276 0.996988 3.521849 9.902933 0.485708 1.297357 -0.704486 -0.010646 0.022827 -0.030398 0.039478 0.001045 -0.001139 -0.013899 0.001755 0.006102 -0.013967 -0.000305 0.014273 1.826471 1.646286 -0.213552 0.247001 1.683561 -0.461053 2.149566 0.000076 32 H 13.327643 5.892073 11.733295 0.108157 1.176181 0.85898201E+01 0.85497510E+02 1.804953 1.685386 -1.182572 2.312232 0.995688 3.579456 9.958619 0.496239 1.240069 -0.717403 -0.020741 -0.019698 0.020635 0.035270 0.002161 -0.003870 -0.009484 -0.001325 0.007381 -0.008785 -0.003137 0.011922 1.853312 2.071150 0.249186 -0.374720 1.547975 -0.310020 1.940812 0.000506 33 H 15.414018 10.454010 25.270909 0.126585 1.064226 0.77172392E+01 0.73574758E+02 1.599949 1.533273 -0.875164 2.472450 0.999281 3.107845 8.023978 0.562381 1.142374 -0.744294 -0.022885 -0.028740 -0.015741 0.039969 0.007241 0.000249 0.013716 -0.006222 -0.005827 -0.014634 -0.002302 0.016936 1.608436 1.703381 0.310336 0.093017 1.685694 0.173475 1.436232 0.001005 34 H 10.056801 1.410031 1.671343 0.116278 1.111631 0.80924418E+01 0.78793838E+02 1.707370 1.614947 -0.819777 2.491486 0.999501 3.284673 8.831473 0.520506 1.208559 -0.727174 -0.008879 0.025340 0.030163 0.040382 0.003738 -0.001357 0.015927 -0.004989 -0.001253 -0.015783 -0.001542 0.017325 1.750101 1.608905 -0.237846 -0.272752 1.795775 0.342926 1.845623 0.000656 35 H 8.978447 9.211618 25.166613 0.115775 1.070450 0.74738734E+01 0.72427250E+02 1.740012 1.603660 -1.267549 2.277537 0.994864 3.637673 10.252274 0.489824 1.290357 -0.704613 0.002810 0.032973 -0.016678 0.037057 0.002439 0.007125 -0.004817 -0.007274 0.009002 -0.010906 0.002180 0.008725 1.820425 1.415729 0.021658 0.058454 2.477808 -0.344830 1.567737 0.001071 36 H 9.224155 4.462530 1.869505 0.118475 1.074340 0.77904628E+01 0.74883635E+02 1.643605 1.565129 -0.866044 2.470453 0.999241 3.223615 8.517671 0.540399 1.179148 -0.734131 0.020602 -0.011805 0.032187 0.039998 -0.000354 0.009856 -0.010079 -0.008329 0.011670 -0.014053 -0.001885 0.015938 1.664451 1.545467 -0.054665 0.370403 1.549634 -0.107452 1.898252 0.000820 37 H 6.435855 8.554296 2.542214 0.111131 1.040073 0.75878303E+01 0.74231415E+02 1.748341 1.649468 -1.217651 2.302248 0.994647 3.716460 10.721463 0.465623 1.344625 -0.693437 0.014588 0.011914 -0.032361 0.037443 0.001280 -0.002287 -0.004298 0.013935 0.032390 -0.013188 0.001038 0.012150 1.795501 1.720299 0.060065 -0.296313 1.452610 -0.324045 2.213594 0.000282 38 H 6.844524 7.245213 6.278616 0.117346 1.074335 0.76881654E+01 0.74707679E+02 1.728057 1.617213 -1.004668 2.404652 0.997880 3.469858 9.654965 0.494107 1.275684 -0.709701 0.018883 -0.012310 0.029739 0.037316 0.002352 0.003763 -0.009141 0.010120 0.028891 -0.014377 0.000601 0.013776 1.776623 1.863354 -0.187298 0.377583 1.448067 -0.259346 2.018448 0.000127 39 H 14.907097 8.330238 2.701265 0.107703 1.161467 0.84400155E+01 0.84514464E+02 1.852472 1.715865 -1.349308 2.232613 0.993418 3.825720 11.045796 0.467589 1.308140 -0.700540 -0.020601 0.001377 -0.028116 0.034883 0.000365 0.004709 0.001112 0.009863 0.017748 -0.007978 -0.001146 0.009124 1.925610 1.994502 -0.186869 0.477182 1.494074 -0.347113 2.288254 0.000241 40 H 4.561772 7.136040 6.487208 0.114593 1.174934 0.84733244E+01 0.84002243E+02 1.804139 1.674070 -1.095178 2.358730 0.996520 3.516277 9.745027 0.498132 1.240295 -0.717783 -0.012631 -0.012793 0.031097 0.035920 -0.000464 0.000273 -0.008239 0.007114 0.021625 -0.010917 -0.000056 0.010973 1.867297 1.756135 0.073744 -0.395892 1.438796 -0.270207 2.406960 0.000282 41 H 7.101186 2.556811 4.732429 0.124927 1.077346 0.76596951E+01 0.73549794E+02 1.669301 1.568560 -0.848972 2.484285 0.999390 3.225556 8.607501 0.529558 1.204543 -0.727907 -0.006287 0.005160 -0.039083 0.039920 0.004937 0.003034 -0.007972 -0.009143 0.039008 -0.014648 -0.001837 0.016485 1.710627 1.347932 0.050698 0.180029 1.494486 -0.008393 2.289463 0.000765 42 H 12.202441 10.470508 8.145514 0.120418 1.011027 0.70917625E+01 0.67801375E+02 1.683050 1.570770 -1.001653 2.407490 0.998125 3.464839 9.686683 0.491043 1.304674 -0.702954 -0.010916 -0.030949 0.021667 0.039325 0.005044 0.000727 -0.007214 -0.008307 0.030567 -0.012337 -0.001512 0.013849 1.737660 1.385834 0.228421 -0.080391 2.123187 -0.345169 1.703960 0.000624 43 C 9.917227 5.356920 15.002973 0.573492 24.619116 0.25298145E+03 0.52518101E+04 7.798436 5.629509 -0.066460 2.035334 0.999341 22.443470 62.838329 0.628061 0.469768 -1.021361 -0.057087 0.004408 -0.021469 0.061149 0.041522 0.000288 0.011052 -0.191449 -0.126848 -0.083296 -0.042890 0.126186 9.512389 14.409110 -1.418035 1.962259 4.600079 -0.917838 9.527979 -0.005787 44 C 11.356471 5.179219 15.328898 -0.009762 37.497890 0.42659012E+03 0.98883754E+04 9.656951 6.816619 0.004227 2.008486 0.999228 26.803628 74.201087 0.646894 0.408468 -1.079437 0.045474 0.002935 0.016186 0.048358 -0.000190 -0.003676 0.013876 -0.004321 0.012041 -0.012563 -0.003941 0.016503 12.038824 18.973612 -1.797539 3.314386 6.825317 -3.354482 10.317543 0.017686 45 C 11.784869 4.466930 16.439649 -0.097001 32.217361 0.40011209E+03 0.92202975E+04 8.800061 6.683784 0.132303 2.022159 0.999735 28.604682 81.615320 0.634817 0.418692 -1.061957 0.020889 0.013931 -0.006299 0.025887 0.012002 -0.022329 -0.003203 -0.025803 0.015085 -0.031492 0.006027 0.025466 10.126839 14.031006 -1.324628 2.541094 6.451440 -3.159535 9.898072 0.010231 46 C 12.296967 5.808593 14.504960 -0.117981 33.881430 0.43167788E+03 0.10152255E+05 9.154047 6.975485 0.130877 2.017179 0.999749 29.294999 84.818617 0.616145 0.422688 -1.057987 0.010530 -0.001334 0.024167 0.026395 -0.010477 -0.000325 -0.005565 -0.035261 0.031944 -0.025921 0.007236 0.018685 10.547556 16.143196 -0.400793 1.304743 6.195347 -2.726415 9.304124 0.003973 47 C 7.247832 3.563033 13.005705 0.590600 23.718036 0.24859628E+03 0.51341048E+04 7.607850 5.595549 -0.041327 2.048641 0.999334 22.107340 61.573963 0.627934 0.472304 -1.020813 0.037187 0.059869 0.001305 0.070491 -0.052468 0.065618 -0.037164 0.062264 0.033148 -0.066534 -0.045348 0.111882 9.119641 7.176741 3.429203 -1.804216 12.222256 1.119709 7.959927 -0.003601 48 C 5.923195 1.791438 14.189464 -0.101668 32.489496 0.40971948E+03 0.95019031E+04 8.879456 6.779616 0.141326 2.023929 0.999744 28.749327 82.403417 0.627809 0.420683 -1.060247 -0.006275 -0.019812 -0.015786 0.026097 -0.010988 0.005730 0.017466 0.016167 0.044051 -0.028643 0.005934 0.022709 10.223649 7.128365 4.418195 -1.636558 13.889906 -0.031512 9.652677 0.017565 49 C 6.376416 1.499836 11.874094 -0.103922 33.309214 0.41166880E+03 0.95712287E+04 9.062028 6.828876 0.073004 2.001633 0.999719 28.924905 83.374514 0.620161 0.424797 -1.056258 -0.009386 -0.016953 0.017332 0.025998 -0.009729 -0.010733 -0.009338 0.018021 0.045446 -0.025070 0.003649 0.021421 10.487033 6.898615 4.280723 -1.089808 14.454099 1.294843 10.108386 0.005682 50 C 7.788378 7.593310 17.745956 0.621340 25.110667 0.25318822E+03 0.52569170E+04 7.923051 5.672747 -0.206520 1.990133 0.999005 22.211329 62.183168 0.618933 0.476623 -1.017719 -0.021367 -0.067832 -0.034237 0.078929 -0.062184 -0.029847 0.001726 0.093477 -0.127980 -0.064520 -0.039767 0.104287 9.564403 6.154785 3.393048 1.522921 11.354074 0.974429 11.184350 -0.002729 51 C 8.510844 8.706401 18.468206 -0.033052 37.222225 0.43573275E+03 0.10159711E+05 9.599833 6.888580 0.034926 2.014159 0.999363 27.209394 75.684709 0.643242 0.408386 -1.078884 0.033370 0.036597 0.021551 0.054012 -0.008968 0.000557 -0.003390 -0.003567 -0.015200 -0.007869 -0.004324 0.012194 11.765537 7.381473 4.893590 2.694763 15.245468 2.392387 12.669668 0.009653 52 C 8.835962 8.590638 19.803194 -0.101495 33.153651 0.41627401E+03 0.97011566E+04 9.003698 6.849500 0.028473 1.982124 0.999668 29.121445 83.924277 0.621859 0.422639 -1.058051 0.015434 0.021414 -0.006663 0.027224 -0.007396 -0.012480 -0.017485 -0.021462 0.017823 -0.026518 0.001841 0.024678 10.320261 6.560670 3.549505 2.333630 12.612736 1.666305 11.787378 0.005022 53 C 8.881432 9.845581 17.758993 -0.106964 33.571853 0.42456190E+03 0.99464546E+04 9.096638 6.922766 0.055117 1.990879 0.999682 29.274637 84.678595 0.617631 0.423301 -1.057289 0.010261 0.000661 0.024836 0.026881 -0.015659 0.003167 -0.008115 0.011050 0.052683 -0.025934 0.004108 0.021826 10.437266 6.590528 3.909582 1.611382 13.700258 1.029988 11.021011 0.004136 54 C 4.761693 5.084165 16.361427 0.620093 24.497096 0.24198494E+03 0.49692396E+04 7.758832 5.533285 -0.087776 2.034564 0.999345 21.950892 61.175114 0.628630 0.474470 -1.018571 0.073139 -0.007014 0.012214 0.074483 -0.025981 -0.031258 0.063826 -0.110476 -0.009513 -0.068837 -0.037906 0.106743 9.336108 12.594135 0.850705 0.699125 6.092309 -2.747335 9.321880 -0.002160 55 C 3.303115 5.051382 15.965103 -0.019951 36.371784 0.42345910E+03 0.98060387E+04 9.455913 6.798191 0.056982 2.025729 0.999324 26.851777 74.503241 0.646275 0.409267 -1.077997 -0.049708 0.000861 -0.010966 0.050911 -0.006671 -0.005923 0.004624 -0.026987 0.000311 -0.016534 -0.000566 0.017100 11.494908 17.507588 -0.013336 2.101667 6.695080 -3.198781 10.282056 0.019262 56 C 2.384910 4.383898 16.749930 -0.100975 33.393376 0.42185265E+03 0.98673391E+04 9.079053 6.914864 0.027944 1.987960 0.999639 29.011772 83.856241 0.616069 0.425048 -1.056184 -0.014031 0.010932 -0.017011 0.024613 -0.008569 -0.000573 -0.002247 -0.039456 0.028153 -0.026230 0.008868 0.017362 10.410381 14.869856 -0.261301 0.944738 6.699084 -3.070025 9.662203 0.000356 57 C 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-0.011557 0.055521 0.070637 -0.049950 0.012854 0.037095 9.205360 9.050385 2.965948 -3.748364 8.592498 -1.815370 9.973197 0.153111 139 O 7.723320 0.482269 2.038986 -0.477279 30.455512 0.46754803E+03 0.10835898E+05 7.714566 6.680185 0.596809 2.264808 0.997456 26.165634 67.166043 0.738389 0.357917 -1.141749 0.031438 0.005013 -0.018685 0.036913 -0.023161 0.011285 0.013115 -0.027941 0.055661 -0.040830 0.014185 0.026645 8.535748 7.906479 -0.793496 -3.052688 7.750566 1.173118 9.950199 0.174648 140 O 12.583678 8.763525 0.740501 -0.463510 28.319159 0.42517595E+03 0.96241097E+04 7.318789 6.324310 0.567882 2.249760 0.997990 26.046420 66.109489 0.767053 0.352768 -1.145714 0.034617 0.005054 -0.021594 0.041112 0.012233 0.012730 0.018558 -0.047105 -0.078288 -0.034987 -0.010852 0.045839 8.085317 10.250232 3.482053 -0.108590 7.716384 0.264450 6.289336 0.242065 141 O 10.414065 6.701923 2.195430 -0.471047 28.418619 0.43514186E+03 0.99222164E+04 7.364972 6.429348 0.383115 2.186403 0.997316 26.357486 67.484278 0.754039 0.356233 -1.141155 -0.013711 -0.029676 -0.026654 0.042179 -0.013075 0.003427 -0.024292 0.044859 0.060055 -0.044103 0.011206 0.032897 8.113859 8.503520 0.859451 3.622110 6.417559 0.696708 9.420500 0.209300 142 O 9.696620 8.161226 0.730854 -0.451515 30.172248 0.46237527E+03 0.10680837E+05 7.659984 6.650293 0.670855 2.293056 0.997890 25.902137 66.270645 0.739226 0.358689 -1.141712 -0.018437 -0.036985 -0.022587 0.047096 -0.021935 -0.003034 -0.019691 -0.016098 -0.051030 -0.031596 -0.004479 0.036075 8.432384 6.740539 1.351742 0.944005 11.321857 -1.637760 7.234756 0.230462 143 O 8.827776 8.823841 3.373974 -0.522252 31.751925 0.47518701E+03 0.11080821E+05 7.970421 6.746250 0.428131 2.200021 0.997881 26.790346 69.454549 0.731319 0.359163 -1.138372 -0.030880 -0.013236 0.017569 0.037914 0.020975 -0.010409 -0.003879 -0.082720 0.083065 -0.061181 0.024130 0.037050 8.915279 10.617858 2.238995 -3.019275 6.748599 -2.148298 9.379380 0.130254 144 O 5.914933 0.388454 4.432578 -0.525215 31.866901 0.45611163E+03 0.10524969E+05 7.952062 6.580130 0.393307 2.191332 0.997551 26.587911 68.512609 0.745637 0.355983 -1.141193 0.000210 0.025784 0.043856 0.050875 -0.026114 -0.009038 -0.018884 0.050934 0.075434 -0.054538 0.023771 0.030767 8.986075 5.992959 0.801789 1.683308 6.681660 1.939865 14.283605 0.132878 145 O 12.653805 7.950873 3.752047 -0.547720 38.600453 0.56070098E+03 0.13650175E+05 9.158218 7.420683 0.110966 2.086593 0.995832 27.828756 74.124153 0.683143 0.368288 -1.129347 0.046578 -0.031146 0.027320 0.062338 -0.007298 0.021716 0.014555 -0.073804 0.053561 -0.054109 0.015151 0.038958 10.518501 12.789855 -1.576895 5.151223 6.143831 -1.839394 12.621816 0.129944 146 O 9.317688 5.520465 7.660277 -0.616912 41.270392 0.56418756E+03 0.13670943E+05 9.356502 7.256213 0.616431 2.237096 0.997890 28.003244 72.915945 0.722276 0.349968 -1.150992 -0.065452 -0.040677 0.049718 0.091709 -0.034962 -0.024760 -0.032180 0.019090 -0.065416 -0.064213 0.017068 0.047145 10.999712 8.246577 4.561166 -1.709949 15.063966 -4.288674 9.688592 0.072680 147 O 11.726803 7.638570 8.716534 -0.582713 38.940985 0.53176066E+03 0.12718113E+05 9.046324 7.096728 0.563649 2.234351 0.997407 27.428414 71.360478 0.721055 0.355166 -1.144756 0.025159 0.020003 0.059384 0.067525 -0.025301 -0.010471 0.000766 -0.101302 0.082905 -0.071449 0.027985 0.043464 10.509056 8.193811 -0.847141 3.121930 7.949040 -3.899120 15.384315 0.064068 148 O 12.876924 7.440250 5.882292 -0.580706 35.116250 0.49995791E+03 0.11781945E+05 8.440157 6.859556 0.619390 2.244426 0.998525 27.487375 71.132778 0.736432 0.352931 -1.145844 0.048605 0.038203 -0.022998 0.065961 0.006843 -0.016989 0.012798 -0.093397 0.079500 -0.064030 0.020535 0.043495 9.681099 10.265562 0.770162 -4.421717 5.710029 -1.699951 13.067707 0.092571 149 O 10.898750 9.343674 6.367268 -0.535671 33.973447 0.49516188E+03 0.11673204E+05 8.343369 6.903472 0.292707 2.147337 0.996884 27.263232 71.208603 0.719853 0.360927 -1.136285 0.015390 0.062591 -0.014071 0.065973 -0.015020 -0.007890 -0.032936 0.042305 0.021892 -0.049653 0.021527 0.028126 9.374270 7.341881 3.310544 -0.965033 12.668043 -2.807200 8.112886 0.175627 150 O 9.096849 7.470608 5.089642 -0.572795 39.128302 0.56458189E+03 0.13705198E+05 9.090703 7.320706 0.550329 2.217490 0.998027 27.837944 72.938057 0.708823 0.355967 -1.144245 -0.052547 0.022076 -0.054965 0.079182 -0.014084 0.013190 0.005642 -0.081070 0.014562 -0.048961 0.008140 0.040821 10.412034 12.815534 -1.872651 4.858719 7.386301 -2.760466 11.034267 0.160007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.861672 The total net atomic charge of the unit cell is -0.000007 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= 175785 The rms potential error without charges in kcal/mol is= 4.59041 The rms potential error with partial charges in kcal/mol is= 0.58623 The RRMSE value at monopole order= 0.12771 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58461 The RRMSE value at monopole order with cloud penetration is= 0.12735 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46276 The RRMSE value at dipole order= 0.10081 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45171 The RRMSE value at dipole order with cloud penetration= 0.09840 ****************************************************** 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.