172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.108600 0.000000 0.000000 }, { 7.308441 14.355267 0.000000 }, { 4.865419 2.982631 27.374663 }] Sm 9.268512 1.093129 1.261972 2.039180 Sm 20.670496 8.082848 12.425360 2.039179 Sm 19.013948 16.244769 26.112691 2.039180 Sm 7.611964 9.255050 14.949303 2.039179 H 11.661721 1.537970 5.551582 0.125740 H 13.408959 2.281223 6.944952 0.124367 H 15.616542 3.198055 3.659992 0.132477 H 13.827000 2.553293 2.340534 0.123544 H 11.729270 12.141678 2.463720 0.119905 H 10.587721 11.491253 4.333409 0.127939 H 13.422700 13.140296 6.635618 0.131424 H 14.566619 13.912648 4.672855 0.129716 H 19.302251 11.495067 1.535719 0.139873 H 20.231484 9.408337 1.171636 0.121791 H 21.963493 11.307504 26.309789 0.122676 H 21.051410 13.400798 26.523311 0.097374 H 19.188280 6.151950 8.135750 0.125737 H 17.733208 4.932102 6.742379 0.124366 H 15.914591 3.380767 10.027339 0.132475 H 17.301086 4.683000 11.346798 0.123544 H 9.708080 10.902635 11.223612 0.119905 H 10.805629 11.624836 9.353922 0.127939 H 8.049851 9.846597 7.051713 0.131423 H 6.842572 9.177602 9.014477 0.129715 H 6.848465 3.860566 12.151613 0.139876 H 8.286474 2.085729 12.515696 0.121788 H 10.673632 4.386520 14.752206 0.122681 H 9.221991 6.149050 14.538684 0.097370 H 16.620739 15.799928 21.823081 0.125740 H 14.873501 15.056675 20.429711 0.124367 H 12.665918 14.139843 23.714671 0.132477 H 14.455460 14.784605 25.034129 0.123544 H 16.553190 5.196220 24.910943 0.119905 H 17.694739 5.846645 23.041254 0.127939 H 14.859760 4.197602 20.739045 0.131424 H 13.715841 3.425250 22.701808 0.129716 H 8.980209 5.842831 25.838944 0.139873 H 8.050976 7.929561 26.203027 0.121792 H 6.318967 6.030394 1.064874 0.122676 H 7.231050 3.937100 0.851352 0.097374 H 9.094180 11.185948 19.238913 0.125737 H 10.549252 12.405796 20.632284 0.124366 H 12.367869 13.957131 17.347324 0.132475 H 10.981374 12.654898 16.027865 0.123544 H 18.574380 6.435263 16.151051 0.119905 H 17.476831 5.713062 18.020741 0.127939 H 20.232609 7.491301 20.322950 0.131423 H 21.439888 8.160296 18.360186 0.129715 H 21.433995 13.477332 15.223050 0.139876 H 19.995986 15.252169 14.858967 0.121788 H 17.608828 12.951378 12.622457 0.122681 H 19.060469 11.188848 12.835979 0.097370 C 11.491911 1.433872 3.003274 0.578512 C 12.712408 1.737694 3.800972 -0.008624 C 12.475629 1.807817 5.191605 -0.096270 C 13.504054 2.300019 6.019962 -0.159030 C 14.654028 2.807484 5.450843 0.201374 C 14.832598 2.865602 4.036942 -0.155840 C 13.799595 2.408118 3.259775 -0.079766 C 13.910843 13.492865 2.107302 0.656096 C 13.224985 13.100066 3.358597 -0.022119 C 12.066022 12.371816 3.300563 -0.085631 C 11.381229 11.967820 4.410879 -0.146006 C 11.879965 12.271583 5.609890 0.218547 C 13.085435 12.973043 5.787004 -0.156457 C 13.778135 13.423361 4.609072 -0.090406 C 17.170160 12.548163 0.519845 0.643630 C 17.670007 11.187682 0.343005 -0.013398 C 18.876988 10.874919 0.986309 -0.089875 C 19.416760 9.625814 0.782915 -0.144515 C 23.588790 11.622479 27.336338 0.214610 C 22.422044 11.950033 26.799795 -0.143996 C 21.858426 13.198345 26.935300 -0.111912 C 19.358090 6.256048 10.684057 0.578515 C 18.533600 5.306239 9.886360 -0.008625 C 18.578535 5.549060 8.495727 -0.096267 C 17.673312 4.855885 7.667369 -0.159026 C 16.699342 4.061315 8.236489 0.201372 C 16.566533 3.928550 9.650390 -0.155841 C 17.442893 4.641556 10.427557 -0.079758 C 7.514188 9.571546 11.580030 0.656094 C 8.175405 10.004540 10.328734 -0.022118 C 9.350208 10.706950 10.386768 -0.085631 C 10.020921 11.133915 9.276452 -0.146006 C 9.523945 10.827280 8.077442 0.218544 C 8.351916 10.071270 7.900328 -0.156457 C 7.636336 9.658276 9.078259 -0.090407 C 6.877318 6.238378 13.167487 0.643635 C 7.862938 5.175690 13.344327 -0.013401 C 7.594054 3.958181 12.701022 -0.089873 C 8.462308 2.910444 12.904416 -0.144515 C 9.655545 3.081030 13.725656 0.214611 C 9.892994 4.269393 14.262199 -0.143995 C 9.036266 5.338021 14.126695 -0.111916 C 16.790549 15.904026 24.371389 0.578512 C 15.570052 15.600204 23.573691 -0.008624 C 15.806831 15.530081 22.183058 -0.096269 C 14.778406 15.037879 21.354701 -0.159030 C 13.628432 14.530414 21.923820 0.201374 C 13.449862 14.472296 23.337721 -0.155840 C 14.482865 14.929780 24.114888 -0.079766 C 14.371617 3.845033 25.267361 0.656096 C 15.057475 4.237832 24.016066 -0.022119 C 16.216438 4.966082 24.074100 -0.085630 C 16.901231 5.370078 22.963784 -0.146006 C 16.402495 5.066315 21.764773 0.218547 C 15.197025 4.364855 21.587659 -0.156457 C 14.504325 3.914537 22.765591 -0.090406 C 11.112300 4.789735 26.854818 0.643630 C 10.612453 6.150216 27.031658 -0.013398 C 9.405472 6.462979 26.388354 -0.089875 C 8.865700 7.712084 26.591748 -0.144515 C 4.693670 5.715419 0.038325 0.214607 C 5.860416 5.387865 0.574868 -0.143997 C 6.424034 4.139553 0.439363 -0.111912 C 8.924370 11.081850 16.690606 0.578515 C 9.748860 12.031659 17.488303 -0.008625 C 9.703925 11.788838 18.878936 -0.096267 C 10.609148 12.482013 19.707294 -0.159026 C 11.583118 13.276583 19.138174 0.201372 C 11.715927 13.409348 17.724273 -0.155841 C 10.839567 12.696342 16.947106 -0.079758 C 20.768272 7.766352 15.794633 0.656094 C 20.107055 7.333358 17.045929 -0.022118 C 18.932252 6.630948 16.987895 -0.085631 C 18.261539 6.203983 18.098211 -0.146006 C 18.758515 6.510618 19.297221 0.218544 C 19.930544 7.266628 19.474335 -0.156457 C 20.646124 7.679622 18.296404 -0.090407 C 21.405142 11.099520 14.207176 0.643635 C 20.419522 12.162208 14.030336 -0.013401 C 20.688406 13.379717 14.673641 -0.089873 C 19.820152 14.427454 14.470247 -0.144515 C 18.626915 14.256868 13.649007 0.214608 C 18.389466 13.068505 13.112464 -0.143995 C 19.246194 11.999877 13.247968 -0.111916 N 15.700891 3.413688 6.164774 -0.184538 N 11.316387 11.858945 6.818755 -0.193504 N 24.004091 10.366195 27.238337 -0.174748 N 15.684160 3.403432 7.522557 -0.184498 N 10.147365 11.142303 6.868577 -0.193500 N 10.586668 2.140959 13.823657 -0.174751 N 12.581569 13.924210 21.209889 -0.184538 N 16.966073 5.478953 20.555908 -0.193504 N 4.278369 6.971703 0.136326 -0.174720 N 12.598300 13.934466 19.852106 -0.184498 N 18.135095 6.195595 20.506086 -0.193500 N 17.695792 15.196939 13.551006 -0.174722 O 10.432641 0.980629 3.449481 -0.627290 O 11.640503 1.674668 1.728436 -0.682550 O 13.431688 13.238828 0.957566 -0.657554 O 15.019916 14.095336 2.356137 -0.679777 O 21.016759 15.836851 27.296371 -0.754665 O 17.835971 13.354088 1.264436 -0.590339 O 20.242589 6.994387 10.237850 -0.627286 O 19.076087 6.232878 11.958895 -0.682556 O 7.957966 9.883291 12.729766 -0.657554 O 6.474108 8.856529 11.331194 -0.679776 O 7.066811 7.285162 13.765623 -0.754660 O 5.857037 6.010683 12.422896 -0.590347 O 17.849819 16.357269 23.925182 -0.627290 O 16.641957 15.663230 25.646227 -0.682550 O 14.850772 4.099070 26.417097 -0.657554 O 13.262544 3.242562 25.018526 -0.679777 O 7.265701 1.501047 0.078292 -0.754665 O 10.446489 3.983810 26.110227 -0.590339 O 8.039871 10.343511 17.136813 -0.627286 O 9.206373 11.105020 15.415768 -0.682556 O 20.324494 7.454607 14.644897 -0.657554 O 21.808352 8.481369 16.043469 -0.679776 O 21.215649 10.052736 13.609040 -0.754660 O 22.425423 11.327215 14.951767 -0.590347 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 9.268512 1.093129 1.261972 2.039180 138.611137 0.30126881E+04 0.10261081E+06 17.771596 14.719158 2.430416 2.451350 0.999686 81.223471 194.136303 0.666844 0.269676 -1.328578 0.000018 -0.025265 -0.010124 0.027218 -0.041362 -0.077020 0.018436 -0.181508 -0.027526 -0.136675 0.020672 0.116003 22.494289 27.596241 -0.509639 5.708377 17.347380 -0.872493 22.539246 -0.000002 2 Sm 20.670496 8.082848 12.425360 2.039179 138.610494 0.30126714E+04 0.10261009E+06 17.771532 14.719109 2.430398 2.451348 0.999686 81.223349 194.135769 0.666846 0.269676 -1.328579 0.022510 -0.011479 0.010126 0.027222 -0.097723 -0.018515 -0.077004 0.039887 -0.027523 -0.136679 0.020672 0.116007 22.494205 19.044849 3.843926 1.812315 25.898616 5.482851 22.539151 -0.000002 3 Sm 19.013948 16.244769 26.112691 2.039180 138.611138 0.30126880E+04 0.10261081E+06 17.771596 14.719158 2.430416 2.451350 0.999686 81.223471 194.136300 0.666844 0.269676 -1.328578 -0.000018 0.025265 0.010124 0.027218 -0.041362 -0.077020 0.018436 -0.181508 -0.027526 -0.136675 0.020672 0.116003 22.494290 27.596243 -0.509640 5.708378 17.347380 -0.872493 22.539247 -0.000002 4 Sm 7.611964 9.255050 14.949303 2.039179 138.610504 0.30126716E+04 0.10261010E+06 17.771533 14.719109 2.430398 2.451348 0.999686 81.223349 194.135772 0.666846 0.269676 -1.328579 -0.022510 0.011479 -0.010126 0.027222 -0.097723 -0.018515 -0.077004 0.039887 -0.027523 -0.136679 0.020672 0.116007 22.494208 19.044851 3.843926 1.812315 25.898620 5.482852 22.539153 -0.000002 5 H 11.661721 1.537970 5.551582 0.125740 1.123870 0.80366335E+01 0.77406478E+02 1.661275 1.564488 -0.912135 2.456543 0.998981 3.153449 8.185455 0.556803 1.142093 -0.744283 -0.036805 -0.009485 0.018071 0.042085 0.006085 -0.009256 0.000483 0.017427 0.030437 -0.016160 -0.000875 0.017035 1.705370 2.124539 0.305551 -0.144624 1.420930 -0.036637 1.570642 -0.000000 6 H 13.408959 2.281223 6.944952 0.124367 1.399216 0.10590814E+02 0.11019403E+03 1.986301 1.844834 -1.291558 2.271188 0.995353 3.526739 9.772993 0.488496 1.205082 -0.728363 -0.010045 -0.006144 0.035285 0.037198 0.005199 -0.018656 -0.008405 0.011107 0.012602 -0.015676 -0.009640 0.025316 2.055102 1.773526 0.124206 0.083292 1.583810 0.069659 2.807970 -0.000002 7 H 15.616542 3.198055 3.659992 0.132477 1.319676 0.97049490E+01 0.98755133E+02 1.918423 1.774019 -1.077916 2.383965 0.997161 3.345894 9.156994 0.494977 1.216059 -0.727012 0.031984 0.008801 -0.022580 0.040129 0.004122 -0.012287 -0.007126 0.018828 0.028741 -0.016208 -0.005281 0.021489 1.979694 2.430600 0.394332 -0.296074 1.653689 -0.106200 1.854795 0.000000 8 H 13.827000 2.553293 2.340534 0.123544 1.122520 0.79803083E+01 0.76751326E+02 1.663475 1.560605 -0.857126 2.479201 0.999246 3.150873 8.180565 0.556471 1.144452 -0.743683 -0.000078 0.010721 -0.040268 0.041671 0.009605 -0.005230 -0.006949 0.007951 0.033012 -0.016240 -0.000639 0.016879 1.720486 1.507424 0.090051 0.097941 1.354235 -0.054275 2.299799 0.000001 9 H 11.729270 12.141678 2.463720 0.119905 1.086226 0.77004574E+01 0.73367588E+02 1.621708 1.527955 -0.852870 2.479756 0.999333 3.136347 8.092358 0.565434 1.136936 -0.745256 -0.018020 -0.009822 -0.034535 0.040173 0.011572 0.007736 0.003857 0.011093 0.015895 -0.015523 -0.001168 0.016691 1.670872 1.463216 0.113605 0.136104 1.349391 0.094084 2.200009 0.000001 10 H 10.587721 11.491253 4.333409 0.127939 1.385794 0.10306166E+02 0.10636491E+03 1.965906 1.813576 -1.271762 2.283002 0.995591 3.465937 9.524696 0.495906 1.196756 -0.730584 -0.028276 -0.015709 -0.010554 0.034025 0.004605 0.017303 0.011364 0.008485 0.015301 -0.016757 -0.008254 0.025011 2.046118 2.464387 0.570835 -0.131910 1.839007 -0.082569 1.834959 -0.000001 11 H 13.422700 13.140296 6.635618 0.131424 1.352813 0.10102996E+02 0.10373196E+03 1.940793 1.803414 -1.112225 2.365088 0.996892 3.381770 9.264100 0.494165 1.207179 -0.729131 0.020775 0.010688 0.034032 0.041280 0.010012 0.014289 0.008153 0.013042 0.011341 -0.013859 -0.009806 0.023665 1.992410 1.818390 0.168821 0.261634 1.602089 0.128340 2.556752 -0.000001 12 H 14.566619 13.912648 4.672855 0.129716 1.071313 0.75220496E+01 0.71720067E+02 1.649435 1.543361 -0.842414 2.492042 0.999518 3.157992 8.328534 0.540968 1.187490 -0.732353 0.039679 0.021810 0.004545 0.045505 0.011656 0.006959 0.004539 0.015040 0.005673 -0.014846 -0.002516 0.017363 1.718713 2.068961 0.452859 -0.087345 1.570471 -0.043694 1.516708 0.000000 13 H 19.302251 11.495067 1.535719 0.139873 1.010485 0.70453652E+01 0.65594632E+02 1.542111 1.460079 -0.858412 2.492149 0.999473 2.992879 7.612392 0.579777 1.134699 -0.746258 0.021323 0.026172 0.025910 0.042555 0.002952 0.013228 0.007118 0.008046 -0.005216 -0.013669 -0.003781 0.017449 1.583265 1.438298 0.123192 0.197814 1.812199 0.335911 1.499300 0.000002 14 H 20.231484 9.408337 1.171636 0.121791 1.387462 0.10461623E+02 0.10828308E+03 1.958037 1.819974 -1.286280 2.274263 0.995244 3.497538 9.599091 0.498405 1.187306 -0.732649 0.032865 0.000877 0.020197 0.038585 0.013103 0.018253 0.003807 0.007670 0.000889 -0.019436 -0.006119 0.025555 2.034328 2.415734 -0.418180 0.359190 1.983735 -0.057588 1.703514 0.000001 15 H 21.963493 11.307504 26.309789 0.122676 1.305626 0.97085386E+01 0.98431027E+02 1.874948 1.750213 -1.022637 2.400359 0.997748 3.343358 9.022156 0.510586 1.183202 -0.734757 -0.022118 -0.021354 -0.018623 0.035945 0.005761 0.012080 0.007017 0.016196 -0.007724 -0.012641 -0.007061 0.019702 1.921472 1.851936 0.204830 0.298234 2.157860 0.363081 1.754619 -0.000001 16 H 21.051410 13.400798 26.523311 0.097374 1.325889 0.97612164E+01 0.99135722E+02 1.876379 1.737141 -1.094734 2.338735 0.997424 3.529024 9.542904 0.520215 1.159304 -0.738242 -0.029200 -0.001264 -0.016459 0.033543 0.005876 0.012635 0.009886 0.002156 -0.012861 -0.015292 -0.003819 0.019112 1.980618 2.403981 -0.445142 0.402439 1.881080 -0.111016 1.656793 0.000001 17 H 19.188280 6.151950 8.135750 0.125737 1.123902 0.80369295E+01 0.77410187E+02 1.661323 1.564530 -0.912153 2.456531 0.998980 3.153482 8.185636 0.556787 1.142112 -0.744279 0.025150 0.028496 -0.018071 0.042085 0.010626 -0.003768 -0.008468 -0.000411 0.030436 -0.016160 -0.000875 0.017035 1.705421 1.812896 0.464263 -0.098270 1.732680 -0.112266 1.570687 -0.000000 18 H 17.733208 4.932102 6.742379 0.124366 1.399184 0.10590472E+02 0.11018925E+03 1.986243 1.844783 -1.291499 2.271213 0.995355 3.526691 9.772708 0.488512 1.205055 -0.728369 0.010032 0.006164 -0.035285 0.037198 0.007549 -0.015953 -0.012811 0.001875 0.012603 -0.015675 -0.009640 0.025315 2.055041 1.723249 0.149770 0.099859 1.633993 0.042619 2.807881 -0.000002 19 H 15.914591 3.380767 10.027339 0.132475 1.319737 0.97055132E+01 0.98762553E+02 1.918504 1.774087 -1.077938 2.383952 0.997161 3.345968 9.157348 0.494960 1.216081 -0.727007 -0.022354 -0.024510 0.022580 0.040128 0.010036 -0.011925 -0.007717 -0.004408 0.028741 -0.016207 -0.005282 0.021489 1.979780 2.132577 0.546148 -0.228984 1.951894 -0.215680 1.854870 0.000000 20 H 17.301086 4.683000 11.346798 0.123544 1.122540 0.79804922E+01 0.76753696E+02 1.663514 1.560638 -0.857104 2.479211 0.999247 3.150878 8.180665 0.556455 1.144475 -0.743677 -0.009519 0.004934 0.040268 0.041671 0.008866 -0.008566 -0.001508 0.010858 0.033013 -0.016241 -0.000639 0.016879 1.720527 1.458617 0.114919 -0.003931 1.403102 0.111911 2.299863 0.000001 21 H 9.708080 10.902635 11.223612 0.119905 1.086239 0.77005793E+01 0.73369162E+02 1.621732 1.527977 -0.852876 2.479754 0.999333 3.136370 8.092484 0.565424 1.136950 -0.745253 0.016929 0.011602 0.034535 0.040173 0.011293 0.006947 0.005144 0.012193 0.015895 -0.015524 -0.001168 0.016691 1.670898 1.464707 0.112860 0.145595 1.347940 0.078605 2.200048 0.000001 22 H 10.805629 11.624836 9.353922 0.127939 1.385811 0.10306332E+02 0.10636725E+03 1.965939 1.813603 -1.271751 2.283007 0.995591 3.465960 9.524844 0.495896 1.196773 -0.730580 0.026829 0.018071 0.010554 0.034025 0.006140 0.017977 0.010263 0.002457 0.015302 -0.016757 -0.008254 0.025011 2.046153 2.429376 0.588698 -0.133433 1.874093 -0.080094 1.834990 -0.000001 23 H 8.049851 9.846597 7.051713 0.131423 1.352864 0.10103484E+02 0.10373853E+03 1.940874 1.803482 -1.112209 2.365094 0.996893 3.381806 9.264361 0.494144 1.207213 -0.729124 -0.018951 -0.013664 -0.034032 0.041280 0.011163 0.013749 0.009033 0.008522 0.011341 -0.013859 -0.009806 0.023665 1.992496 1.783197 0.186787 0.233090 1.637414 0.174942 2.556878 -0.000001 24 H 6.842572 9.177602 9.014477 0.129715 1.071322 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0.10373192E+03 1.940793 1.803414 -1.112224 2.365088 0.996892 3.381769 9.264099 0.494165 1.207180 -0.729131 -0.020775 -0.010688 -0.034032 0.041280 0.010012 0.014289 0.008153 0.013043 0.011341 -0.013859 -0.009806 0.023665 1.992411 1.818391 0.168821 0.261634 1.602089 0.128340 2.556753 -0.000001 36 H 13.715841 3.425250 22.701808 0.129716 1.071313 0.75220514E+01 0.71720092E+02 1.649436 1.543361 -0.842414 2.492042 0.999518 3.157992 8.328536 0.540968 1.187490 -0.732353 -0.039679 -0.021810 -0.004545 0.045505 0.011656 0.006959 0.004539 0.015040 0.005673 -0.014846 -0.002516 0.017363 1.718714 2.068962 0.452859 -0.087345 1.570472 -0.043694 1.516708 0.000000 37 H 8.980209 5.842831 25.838944 0.139873 1.010486 0.70453699E+01 0.65594687E+02 1.542111 1.460080 -0.858413 2.492149 0.999473 2.992880 7.612395 0.579777 1.134699 -0.746258 -0.021323 -0.026172 -0.025910 0.042555 0.002952 0.013228 0.007118 0.008046 -0.005216 -0.013669 -0.003781 0.017449 1.583266 1.438299 0.123192 0.197814 1.812199 0.335911 1.499300 0.000002 38 H 8.050976 7.929561 26.203027 0.121792 1.387448 0.10461495E+02 0.10828140E+03 1.958023 1.819962 -1.286270 2.274268 0.995244 3.497522 9.599027 0.498407 1.187304 -0.732649 -0.032865 -0.000877 -0.020197 0.038585 0.013103 0.018253 0.003807 0.007669 0.000889 -0.019435 -0.006119 0.025555 2.034313 2.415715 -0.418176 0.359186 1.983721 -0.057588 1.703503 0.000001 39 H 6.318967 6.030394 1.064874 0.122676 1.305635 0.97086206E+01 0.98432089E+02 1.874958 1.750221 -1.022644 2.400356 0.997748 3.343369 9.022203 0.510584 1.183204 -0.734757 0.022118 0.021354 0.018623 0.035945 0.005762 0.012080 0.007017 0.016196 -0.007724 -0.012641 -0.007061 0.019702 1.921482 1.851946 0.204832 0.298236 2.157872 0.363084 1.754628 -0.000001 40 H 7.231050 3.937100 0.851352 0.097374 1.325887 0.97611943E+01 0.99135436E+02 1.876376 1.737138 -1.094733 2.338736 0.997424 3.529021 9.542891 0.520215 1.159303 -0.738242 0.029200 0.001264 0.016459 0.033543 0.005876 0.012635 0.009886 0.002156 -0.012861 -0.015292 -0.003819 0.019112 1.980615 2.403977 -0.445141 0.402438 1.881077 -0.111016 1.656790 0.000001 41 H 9.094180 11.185948 19.238913 0.125737 1.123901 0.80369261E+01 0.77410140E+02 1.661322 1.564529 -0.912153 2.456531 0.998980 3.153482 8.185633 0.556788 1.142111 -0.744279 -0.025150 -0.028496 0.018071 0.042085 0.010626 -0.003768 -0.008468 -0.000411 0.030436 -0.016160 -0.000875 0.017035 1.705420 1.812895 0.464262 -0.098270 1.732679 -0.112266 1.570686 -0.000000 42 H 10.549252 12.405796 20.632284 0.124366 1.399183 0.10590468E+02 0.11018919E+03 1.986243 1.844783 -1.291498 2.271214 0.995355 3.526690 9.772706 0.488512 1.205055 -0.728369 -0.010032 -0.006164 0.035285 0.037198 0.007549 -0.015953 -0.012811 0.001875 0.012603 -0.015675 -0.009640 0.025315 2.055041 1.723249 0.149770 0.099859 1.633993 0.042619 2.807881 -0.000002 43 H 12.367869 13.957131 17.347324 0.132475 1.319738 0.97055175E+01 0.98762612E+02 1.918505 1.774088 -1.077938 2.383951 0.997161 3.345968 9.157350 0.494959 1.216082 -0.727007 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1.813605 -1.271751 2.283006 0.995591 3.465962 9.524854 0.495895 1.196773 -0.730580 -0.026829 -0.018071 -0.010554 0.034025 0.006140 0.017977 0.010263 0.002457 0.015302 -0.016757 -0.008254 0.025011 2.046156 2.429380 0.588699 -0.133433 1.874096 -0.080094 1.834992 -0.000001 47 H 20.232609 7.491301 20.322950 0.131423 1.352864 0.10103481E+02 0.10373850E+03 1.940874 1.803483 -1.112209 2.365095 0.996893 3.381805 9.264359 0.494143 1.207214 -0.729123 0.018951 0.013664 0.034032 0.041280 0.011163 0.013749 0.009033 0.008522 0.011341 -0.013859 -0.009806 0.023665 1.992496 1.783197 0.186787 0.233090 1.637414 0.174942 2.556878 -0.000001 48 H 21.439888 8.160296 18.360186 0.129715 1.071321 0.75221282E+01 0.71721037E+02 1.649447 1.543372 -0.842463 2.492018 0.999518 3.158005 8.328594 0.540964 1.187494 -0.732352 0.037438 0.025465 0.004545 0.045505 0.012938 0.007202 0.004142 0.010003 0.005674 -0.014847 -0.002516 0.017363 1.718727 2.039293 0.467977 -0.078569 1.600167 -0.058016 1.516719 0.000000 49 H 21.433995 13.477332 15.223050 0.139876 1.010503 0.70455305E+01 0.65596706E+02 1.542145 1.460109 -0.858403 2.492158 0.999472 2.992901 7.612536 0.579762 1.134719 -0.746253 0.032998 0.007128 0.025910 0.042555 0.004989 0.012344 0.008559 0.000041 -0.005215 -0.013668 -0.003781 0.017449 1.583301 1.834896 -0.078702 0.389110 1.415677 0.023881 1.499332 0.000002 50 H 19.995986 15.252169 14.858967 0.121788 1.387463 0.10461638E+02 0.10828333E+03 1.958046 1.819981 -1.286207 2.274293 0.995246 3.497536 9.599110 0.498401 1.187313 -0.732647 0.015691 0.028891 0.020196 0.038585 0.010808 0.011674 0.014539 0.016679 0.000887 -0.019435 -0.006119 0.025554 2.034338 1.734513 -0.071359 0.111645 2.664980 0.346224 1.703520 0.000001 51 H 17.608828 12.951378 12.622457 0.122681 1.305602 0.97083170E+01 0.98428232E+02 1.874928 1.750195 -1.022563 2.400403 0.997748 3.343314 9.022016 0.510587 1.183206 -0.734757 -0.029066 -0.010022 -0.018623 0.035946 0.009938 0.011734 0.007582 -0.000208 -0.007725 -0.012641 -0.007062 0.019702 1.921450 2.260494 -0.003183 0.458863 1.749256 0.101042 1.754601 -0.000001 52 H 19.060469 11.188848 12.835979 0.097370 1.325889 0.97612055E+01 0.99135384E+02 1.876360 1.737124 -1.094737 2.338728 0.997424 3.529038 9.542868 0.520225 1.159283 -0.738247 -0.014374 -0.025448 -0.016459 0.033543 0.004328 0.014543 0.006774 0.008236 -0.012861 -0.015293 -0.003819 0.019112 1.980596 1.628744 -0.050465 0.083652 2.656267 0.408996 1.656777 0.000001 53 C 11.491911 1.433872 3.003274 0.578512 27.487612 0.27316577E+03 0.57809120E+04 8.478089 5.862570 -0.118995 2.002651 0.999657 23.143093 65.430613 0.613416 0.471825 -1.020210 -0.022099 -0.042270 -0.026019 0.054333 -0.034374 -0.057798 0.025275 -0.179980 -0.080973 -0.115675 -0.003564 0.119238 11.534892 15.591268 4.493611 5.471669 6.722706 1.979271 12.290702 0.000000 54 C 12.712408 1.737694 3.800972 -0.008624 38.959900 0.42232775E+03 0.97796566E+04 10.035768 6.826444 0.006201 2.014293 0.999126 26.819598 74.571427 0.639236 0.413781 -1.074346 0.049270 0.000746 0.008030 0.049926 0.003968 -0.002739 0.005803 -0.021558 0.061891 -0.022133 -0.000110 0.022243 14.125358 18.524640 5.954441 6.939010 8.115601 3.212981 15.735834 0.000000 55 C 12.475629 1.807817 5.191605 -0.096270 34.476420 0.42036599E+03 0.97877970E+04 9.247395 6.841530 0.126390 2.012994 0.999725 28.895768 82.334659 0.629997 0.417552 -1.064805 0.013623 0.013117 0.006245 0.019916 0.007374 -0.014469 -0.010123 0.010633 -0.005290 -0.014925 -0.007695 0.022620 11.687132 13.700322 3.980367 4.900612 6.832139 2.697225 14.528935 -0.000002 56 C 13.504054 2.300019 6.019962 -0.159030 35.932771 0.43770679E+03 0.10360686E+05 9.624652 7.064143 -0.024586 1.964559 0.999370 30.057722 88.163824 0.605249 0.427530 -1.051834 -0.020863 -0.009749 -0.004802 0.023524 -0.014766 -0.015616 -0.008215 -0.016931 0.003812 -0.028205 0.011735 0.016470 12.227847 15.372282 4.979435 4.881884 7.606454 2.531200 13.704806 -0.000004 57 C 14.654028 2.807484 5.450843 0.201374 39.564730 0.39443290E+03 0.90882546E+04 10.509973 6.854427 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0.12690755E+05 12.623504 7.349320 0.311148 2.089665 0.999747 28.583485 77.539817 0.659275 0.385069 -1.109072 0.138460 0.087214 0.226436 0.279376 -0.055202 -0.167839 -0.112436 -0.050250 -0.443897 -0.284830 0.134381 0.150449 20.879348 22.524524 9.196738 -16.540394 12.944961 -9.960742 27.168559 -0.000004 142 N 10.586668 2.140959 13.823657 -0.174751 60.800960 0.47734186E+03 0.11264034E+05 12.940535 7.008241 0.317003 2.099715 0.999755 27.984858 75.590063 0.672701 0.385851 -1.106207 -0.238559 -0.101366 -0.078451 0.270814 -0.128911 -0.098109 -0.030705 -0.308498 0.368209 -0.288069 0.137784 0.150285 22.575055 18.867923 -18.563172 0.367026 41.158396 -0.114323 7.698847 -0.000002 143 N 12.581569 13.924210 21.209889 -0.184538 54.275765 0.51758652E+03 0.12441810E+05 12.056366 7.294597 0.294562 2.087259 0.999691 28.445572 77.111201 0.660929 0.385524 -1.108360 0.191559 0.110634 -0.155528 0.270414 -0.120391 0.160870 0.103827 -0.138025 0.057595 -0.273440 0.125987 0.147453 18.955273 19.340241 7.248848 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0.11816001E+05 8.470640 6.867986 0.409019 2.153903 0.998210 28.623158 74.997949 0.732012 0.353919 -1.141261 0.070676 -0.054263 0.049618 0.101988 0.021275 -0.044298 0.015690 -0.032713 -0.194052 -0.088148 0.028610 0.059538 10.184654 15.177060 4.244984 1.172089 7.429017 0.619896 7.947886 0.000001 150 O 11.640503 1.674668 1.728436 -0.682550 37.204452 0.57477259E+03 0.14048056E+05 8.823946 7.341849 0.358129 2.120430 0.998220 29.943715 79.329360 0.712590 0.351679 -1.145027 0.115793 -0.044895 0.015445 0.125148 -0.002174 -0.036039 0.003210 -0.097222 0.224874 -0.093807 0.010972 0.082835 10.513545 9.423729 1.562075 3.499702 6.601321 0.781986 15.515585 0.000002 151 O 13.431688 13.238828 0.957566 -0.657554 41.184247 0.61756817E+03 0.15391251E+05 9.567583 7.748835 0.176041 2.076445 0.997473 29.465717 79.227063 0.674059 0.364602 -1.132989 -0.036886 0.030965 0.075114 0.089227 -0.058613 0.045557 0.007800 -0.022399 -0.003093 -0.080404 0.011057 0.069347 11.548882 7.700115 0.355994 0.316333 6.872610 -0.729491 20.073922 0.000001 152 O 15.019916 14.095336 2.356137 -0.679777 42.912124 0.65994620E+03 0.16709505E+05 9.839350 8.005419 0.120056 2.053552 0.997167 29.878532 80.767871 0.664294 0.364159 -1.134221 -0.040008 -0.077931 0.043853 0.097964 -0.030580 0.037698 0.005903 0.005890 -0.193439 -0.079415 0.011636 0.067779 12.002386 16.990762 4.917624 -3.362252 9.239409 -1.815939 9.776987 0.000001 153 O 21.016759 15.836851 27.296371 -0.754665 54.951523 0.80712717E+03 0.21559297E+05 11.650563 8.917035 -0.021673 1.966171 0.998489 32.406396 90.914693 0.620702 0.369428 -1.126571 0.095150 -0.036895 0.045517 0.111743 0.017976 -0.066614 -0.067059 0.102840 0.163078 -0.107311 -0.020379 0.127689 15.350272 20.153464 -8.382695 4.639309 15.161473 -3.219495 10.735878 0.000001 154 O 17.835971 13.354088 1.264436 -0.590339 35.280716 0.52698775E+03 0.12571454E+05 8.524500 7.059126 0.471801 2.197846 0.997650 27.690822 71.873122 0.724083 0.354595 -1.145593 0.048940 -0.048314 0.006784 0.069104 0.072080 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0.997473 29.465682 79.226956 0.674059 0.364602 -1.132989 -0.010860 0.046920 -0.075112 0.089226 -0.043546 0.027621 0.037060 -0.081591 -0.003085 -0.080404 0.011063 0.069341 11.548888 7.330810 0.544009 -0.506579 7.241911 0.612868 20.073942 0.000001 158 O 6.474108 8.856529 11.331194 -0.679776 42.912258 0.65994875E+03 0.16709588E+05 9.839376 8.005437 0.120061 2.053553 0.997167 29.878564 80.768028 0.664293 0.364159 -1.134221 0.087600 0.000298 -0.043853 0.097964 -0.015612 0.022360 0.030918 -0.052910 -0.193440 -0.079414 0.011638 0.067776 12.002425 14.811548 6.027132 -3.143754 11.418705 -2.172419 9.777023 0.000001 159 O 7.066811 7.285162 13.765623 -0.754660 54.951175 0.80712038E+03 0.21559072E+05 11.650526 8.917004 -0.021656 1.966178 0.998489 32.406252 90.914224 0.620702 0.369429 -1.126570 -0.010290 -0.101532 -0.045516 0.111742 0.052148 -0.089979 -0.028938 -0.031405 0.163062 -0.107295 -0.020387 0.127683 15.350229 9.410493 -2.913325 -0.764226 25.904359 5.595002 10.735836 0.000001 160 O 5.857037 6.010683 12.422896 -0.590347 35.280901 0.52699105E+03 0.12571551E+05 8.524521 7.059141 0.471817 2.197849 0.997649 27.690914 71.873381 0.724084 0.354594 -1.145593 0.020849 -0.065529 -0.006786 0.069100 0.052710 0.021094 -0.014661 0.101591 0.130059 -0.098248 0.035390 0.062858 10.018469 13.360416 -1.531582 4.542892 8.152843 0.037857 8.542148 0.000002 161 O 17.849819 16.357269 23.925182 -0.627290 34.876499 0.49978882E+03 0.11816006E+05 8.470642 6.867987 0.409019 2.153903 0.998210 28.623161 74.997961 0.732012 0.353919 -1.141261 -0.070676 0.054263 -0.049618 0.101988 0.021275 -0.044298 0.015690 -0.032713 -0.194051 -0.088148 0.028610 0.059538 10.184657 15.177064 4.244985 1.172089 7.429018 0.619896 7.947888 0.000001 162 O 16.641957 15.663230 25.646227 -0.682550 37.204452 0.57477259E+03 0.14048056E+05 8.823947 7.341849 0.358129 2.120430 0.998220 29.943714 79.329358 0.712590 0.351679 -1.145027 -0.115793 0.044895 -0.015445 0.125148 -0.002174 -0.036039 0.003210 -0.097222 0.224874 -0.093807 0.010972 0.082835 10.513545 9.423729 1.562075 3.499702 6.601321 0.781986 15.515585 0.000002 163 O 14.850772 4.099070 26.417097 -0.657554 41.184239 0.61756803E+03 0.15391247E+05 9.567581 7.748834 0.176042 2.076445 0.997473 29.465715 79.227053 0.674059 0.364602 -1.132989 0.036886 -0.030965 -0.075114 0.089227 -0.058613 0.045557 0.007800 -0.022399 -0.003093 -0.080404 0.011057 0.069347 11.548880 7.700114 0.355994 0.316333 6.872609 -0.729491 20.073918 0.000001 164 O 13.262544 3.242562 25.018526 -0.679777 42.912125 0.65994620E+03 0.16709505E+05 9.839350 8.005419 0.120056 2.053552 0.997167 29.878532 80.767871 0.664294 0.364159 -1.134221 0.040008 0.077931 -0.043853 0.097964 -0.030580 0.037698 0.005903 0.005890 -0.193439 -0.079415 0.011636 0.067779 12.002386 16.990762 4.917624 -3.362252 9.239410 -1.815939 9.776988 0.000001 165 O 7.265701 1.501047 0.078292 -0.754665 54.951520 0.80712715E+03 0.21559297E+05 11.650562 8.917035 -0.021673 1.966171 0.998489 32.406396 90.914692 0.620702 0.369428 -1.126571 -0.095150 0.036895 -0.045517 0.111743 0.017976 -0.066614 -0.067059 0.102840 0.163078 -0.107311 -0.020379 0.127689 15.350270 20.153462 -8.382694 4.639308 15.161472 -3.219495 10.735877 0.000001 166 O 10.446489 3.983810 26.110227 -0.590339 35.280717 0.52698775E+03 0.12571454E+05 8.524500 7.059126 0.471801 2.197846 0.997650 27.690822 71.873122 0.724083 0.354595 -1.145593 -0.048940 0.048314 -0.006784 0.069104 0.072080 -0.003497 0.025446 0.025496 0.130052 -0.098243 0.035392 0.062851 10.018441 7.986276 1.204453 2.094838 13.526912 4.031238 8.542136 0.000002 167 O 8.039871 10.343511 17.136813 -0.627286 34.876322 0.49978597E+03 0.11815920E+05 8.470607 6.867962 0.409040 2.153910 0.998210 28.623103 74.997706 0.732014 0.353918 -1.141261 -0.016290 0.087605 0.049618 0.101990 -0.000722 -0.006112 -0.046601 0.053669 -0.194054 -0.088154 0.028609 0.059545 10.184607 12.456460 5.630017 1.084175 10.149516 0.763248 7.947847 0.000001 168 O 9.206373 11.105020 15.415768 -0.682556 37.204913 0.57478122E+03 0.14048324E+05 8.824034 7.341917 0.358183 2.120446 0.998221 29.943831 79.329914 0.712585 0.351680 -1.145025 0.012529 0.123560 0.015443 0.125150 -0.040593 -0.013490 -0.033575 0.053708 0.224884 -0.093821 0.010983 0.082838 10.513657 8.445532 2.060174 2.284720 7.579700 2.764035 15.515739 0.000002 169 O 20.324494 7.454607 14.644897 -0.657554 41.184220 0.61756713E+03 0.15391219E+05 9.567581 7.748829 0.176027 2.076441 0.997473 29.465680 79.226947 0.674059 0.364602 -1.132989 0.010860 -0.046920 0.075112 0.089226 -0.043546 0.027621 0.037060 -0.081591 -0.003085 -0.080404 0.011063 0.069341 11.548886 7.330809 0.544009 -0.506579 7.241910 0.612868 20.073939 0.000001 170 O 21.808352 8.481369 16.043469 -0.679776 42.912259 0.65994876E+03 0.16709588E+05 9.839376 8.005437 0.120061 2.053553 0.997167 29.878564 80.768029 0.664293 0.364159 -1.134221 -0.087600 -0.000298 0.043853 0.097964 -0.015612 0.022360 0.030918 -0.052910 -0.193440 -0.079414 0.011638 0.067776 12.002426 14.811549 6.027132 -3.143754 11.418704 -2.172419 9.777024 0.000001 171 O 21.215649 10.052736 13.609040 -0.754660 54.951169 0.80712030E+03 0.21559070E+05 11.650525 8.917004 -0.021656 1.966178 0.998489 32.406251 90.914219 0.620702 0.369429 -1.126571 0.010290 0.101532 0.045516 0.111742 0.052148 -0.089979 -0.028938 -0.031405 0.163062 -0.107295 -0.020387 0.127683 15.350227 9.410492 -2.913325 -0.764226 25.904354 5.595001 10.735835 0.000001 172 O 22.425423 11.327215 14.951767 -0.590347 35.280898 0.52699099E+03 0.12571549E+05 8.524521 7.059141 0.471817 2.197849 0.997649 27.690913 71.873377 0.724084 0.354594 -1.145593 -0.020849 0.065529 0.006786 0.069100 0.052710 0.021094 -0.014661 0.101591 0.130059 -0.098248 0.035390 0.062858 10.018469 13.360416 -1.531582 4.542892 8.152842 0.037857 8.542148 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000015 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= 1038430 The rms potential error without charges in kcal/mol is= 4.73694 The rms potential error with partial charges in kcal/mol is= 1.38060 The RRMSE value at monopole order= 0.29145 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37541 The RRMSE value at monopole order with cloud penetration is= 0.29036 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59731 The RRMSE value at dipole order= 0.12610 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58197 The RRMSE value at dipole order with cloud penetration= 0.12286 ****************************************************** 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.