100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.734600 0.000000 0.000000 }, { 4.367249 10.366527 0.000000 }, { 4.367197 0.000014 17.176402 }] Sc 5.459084 2.591636 4.662706 1.857643 Sc 9.826389 2.591635 3.925495 1.857193 Sc 12.009962 7.774905 12.513696 1.858263 Sc 7.642657 7.774906 13.250907 1.857576 C 10.779309 7.054840 4.283108 -0.090556 C 7.828766 3.726564 6.295151 0.664673 C 8.372920 4.534947 7.531852 -0.048959 C 7.304672 4.866677 8.414719 -0.104853 C 9.683982 4.776280 7.620483 -0.077445 C 13.240713 8.494958 4.283108 -0.091507 C 3.089383 1.456710 6.295151 0.668190 C 2.545214 0.648329 7.531852 -0.047492 C 3.613452 0.316601 8.414719 -0.106549 C 9.968751 0.406996 7.620483 -0.084846 C 4.506120 7.054840 4.305093 -0.094924 C 7.456696 3.726561 2.293050 0.669286 C 6.912534 4.534942 1.056349 -0.050809 C 7.980779 4.866670 0.173482 -0.103164 C 5.601470 4.776274 0.967718 -0.077158 C 10.779302 8.494958 4.305093 -0.093927 C 3.461501 1.456706 2.293050 0.669013 C 4.005678 0.648323 1.056349 -0.051900 C 2.937443 0.316594 0.173482 -0.101694 C 5.316743 0.406991 0.967718 -0.076781 C 6.689737 3.311701 12.893294 -0.090746 C 9.640280 6.639977 10.881251 0.664403 C 9.096126 5.831594 9.644550 -0.048560 C 10.164374 5.499864 8.761683 -0.104842 C 7.785064 5.590261 9.555919 -0.077308 C 4.228333 1.871583 12.893294 -0.091623 C 14.379663 8.909831 10.881251 0.668007 C 14.923832 9.718212 9.644550 -0.041304 C 13.855594 10.049940 8.761683 -0.100768 C 7.500295 9.959545 9.555919 -0.076592 C 12.962926 3.311701 12.871309 -0.095119 C 10.012350 6.639980 14.883352 0.669140 C 10.556512 5.831599 16.120053 -0.049166 C 9.488267 5.499871 17.002920 -0.102328 C 11.867576 5.590267 16.208684 -0.077170 C 6.689744 1.871583 12.871309 -0.093809 C 14.007545 8.909835 14.883352 0.668774 C 13.463368 9.718218 16.120053 -0.051629 C 14.531603 10.049947 17.002920 -0.101724 C 12.152303 9.959550 16.208684 -0.076648 C 3.275425 4.900468 4.294100 0.672406 C 12.010018 6.443422 4.294100 -0.038675 C 7.642748 0.282802 4.294100 0.672351 C 12.010004 9.106375 4.294100 -0.041843 C 14.193621 5.466073 12.882302 0.672077 C 5.459028 3.923119 12.882302 -0.038851 C 9.826298 10.083739 12.882302 0.672050 C 5.459042 1.260166 12.882302 -0.041613 O 4.318774 4.313930 4.651026 -0.656772 O 6.655100 3.428838 6.172512 -0.608641 O 8.692625 3.420544 5.423964 -0.690344 O 6.599395 0.869341 4.651026 -0.657374 O 4.263051 1.754436 6.172512 -0.611544 O 2.225535 1.762729 5.423964 -0.690789 O 10.966682 4.313930 3.937175 -0.656925 O 8.630365 3.428834 2.415689 -0.610330 O 6.592840 3.420542 3.164237 -0.692179 O 8.686095 0.869340 3.937175 -0.655715 O 2.287831 1.754433 2.415689 -0.611167 O 4.325346 1.762727 3.164237 -0.691733 O 13.150272 6.052611 12.525376 -0.656612 O 10.813946 6.937703 11.003890 -0.608001 O 8.776421 6.945997 11.752438 -0.690322 O 10.869651 9.497200 12.525376 -0.656739 O 13.205995 8.612105 11.003890 -0.612643 O 15.243511 8.603812 11.752438 -0.692254 O 6.502364 6.052611 13.239227 -0.657122 O 8.838681 6.937707 14.760713 -0.610612 O 10.876206 6.945999 14.012165 -0.692359 O 8.782951 9.497201 13.239227 -0.655950 O 15.181215 8.612108 14.760713 -0.611246 O 13.143700 8.603814 14.012165 -0.691405 H 9.792172 6.485199 4.258030 0.119627 H 6.238049 4.554126 8.161539 0.135499 H 10.387648 4.409615 6.802027 0.113248 H 5.493251 9.064598 4.258030 0.120901 H 4.680078 0.629151 8.161539 0.135259 H 9.265051 0.773659 6.801855 0.113129 H 5.493263 6.485199 4.330171 0.120762 H 9.047492 4.554119 0.426662 0.134393 H 4.897764 4.409611 1.786346 0.112849 H 9.792158 9.064598 4.330171 0.121003 H 1.870727 0.629145 0.426662 0.134372 H 6.020440 0.773655 1.786346 0.112743 H 7.676874 3.881342 12.918372 0.119569 H 11.230997 5.812415 9.014863 0.135678 H 7.081398 5.956926 10.374375 0.113543 H 11.975795 1.301943 12.918372 0.120860 H 12.744248 9.816797 8.862336 0.135469 H 8.231378 9.607187 10.356512 0.114537 H 11.975783 3.881342 12.846231 0.120748 H 8.421554 5.812422 16.749740 0.134496 H 12.598665 5.942624 15.408091 0.113492 H 7.676888 1.301943 12.846231 0.121101 H 15.598319 9.737396 16.749740 0.134406 H 11.448606 9.592886 15.390056 0.112934 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 Sc 5.459084 2.591636 4.662706 1.857643 92.791621 0.14005784E+04 0.41642836E+05 16.814985 12.349818 0.101716 1.954378 0.999663 39.731378 106.404357 0.504462 0.408362 -1.132872 -0.001118 -0.000327 0.000396 0.001230 0.013720 0.000536 0.000481 -0.152125 0.127855 -0.098601 0.042599 0.056001 21.121199 24.478289 -0.515323 0.006825 19.504398 0.000658 19.380909 0.000013 2 Sc 9.826389 2.591635 3.925495 1.857193 92.794881 0.14012680E+04 0.41668377E+05 16.813661 12.351505 0.098206 1.953411 0.999659 39.734470 106.418312 0.504511 0.408272 -1.132937 0.001008 0.000296 -0.001106 0.001525 -0.012800 -0.000223 -0.000033 -0.152492 0.125817 -0.098283 0.041939 0.056344 21.115827 24.474530 0.511971 -0.006501 19.501491 0.007751 19.371460 0.000013 3 Sc 12.009962 7.774905 12.513696 1.858263 92.734551 0.14004896E+04 0.41640835E+05 16.808243 12.348822 0.101669 1.954562 0.999660 39.723830 106.395793 0.504503 0.408322 -1.132865 0.001172 0.000429 -0.000610 0.001389 0.013564 0.000932 0.000549 -0.152549 0.128216 -0.098846 0.042715 0.056131 21.105929 24.490437 -0.521431 0.018159 19.489839 0.032427 19.337511 0.000013 4 Sc 7.642657 7.774906 13.250907 1.857576 92.811522 0.14008123E+04 0.41652903E+05 16.818874 12.351686 0.096540 1.952998 0.999655 39.731915 106.421223 0.504356 0.408417 -1.132797 -0.001095 -0.000192 0.000918 0.001442 -0.012917 -0.000137 0.000104 -0.152104 0.125252 -0.098017 0.041750 0.056267 21.129099 24.495365 0.513295 -0.005495 19.510338 0.010044 19.381595 0.000013 5 C 10.779309 7.054840 4.283108 -0.090556 37.324907 0.50356433E+03 0.12224599E+05 9.587642 7.409863 0.125292 1.999472 0.999570 29.985420 86.272103 0.617063 0.408881 -1.074072 0.029337 0.009384 -0.005601 0.031307 0.021994 0.000752 0.004932 0.016921 0.031151 -0.029095 0.009429 0.019666 10.893908 10.616198 -0.239255 -0.061930 17.099487 -0.224297 4.966039 0.000006 6 C 7.828766 3.726564 6.295151 0.664673 23.117688 0.23146654E+03 0.47213353E+04 7.592426 5.479042 -0.132051 2.029384 0.999062 21.711843 61.173495 0.617415 0.486354 -1.007873 -0.023178 -0.042531 -0.067630 0.083186 -0.034051 -0.007344 -0.089222 -0.112223 -0.083212 -0.092477 -0.034293 0.126771 9.107127 10.498346 1.344468 0.981129 6.493310 3.665741 10.329725 -0.000028 7 C 8.372920 4.534947 7.531852 -0.048959 37.574082 0.47440242E+03 0.11346499E+05 9.796000 7.280077 -0.073100 1.967860 0.998973 28.458428 81.279146 0.611272 0.418944 -1.067532 0.027578 0.037953 0.056903 0.073749 -0.006617 0.004310 -0.000528 -0.060545 0.069327 -0.042813 0.019200 0.023613 11.697064 12.020929 1.701558 1.097106 8.522120 5.794887 14.548142 0.000050 8 C 7.304672 4.866677 8.414719 -0.104853 37.884721 0.51376379E+03 0.12495219E+05 9.595495 7.423798 0.160669 2.008338 0.999634 30.030240 85.590071 0.626045 0.402272 -1.081879 0.024602 0.006183 0.006124 0.026096 0.001558 0.003437 -0.012226 0.000123 -0.042699 -0.020317 0.007696 0.012621 10.897028 10.691468 1.435705 0.920793 8.139447 5.235325 13.860168 0.000000 9 C 9.683982 4.776280 7.620483 -0.077445 36.808515 0.49469396E+03 0.11996552E+05 9.606003 7.420437 0.124046 2.006068 0.999537 29.890015 86.907528 0.605108 0.417401 -1.064938 -0.022453 0.007686 0.024604 0.034185 -0.017959 -0.018060 -0.006274 -0.025179 0.012561 -0.033545 0.012811 0.020735 10.907710 10.857925 1.254360 0.400300 8.190352 5.102945 13.674852 0.000008 10 C 13.240713 8.494958 4.283108 -0.091507 37.337796 0.50385881E+03 0.12233376E+05 9.588149 7.410734 0.127614 1.999970 0.999559 29.999320 86.314174 0.617197 0.408738 -1.074179 -0.031428 -0.010357 -0.005893 0.033611 0.021686 -0.001873 -0.004780 0.016836 0.034073 -0.029149 0.009379 0.019770 10.894624 10.614137 -0.243026 0.060600 17.103085 0.223666 4.966648 0.000004 11 C 3.089383 1.456710 6.295151 0.668190 23.053424 0.23094267E+03 0.47084155E+04 7.581924 5.475484 -0.131222 2.029936 0.999040 21.684603 61.100628 0.617111 0.486824 -1.007536 0.024719 0.042599 -0.067146 0.083272 -0.033234 0.006797 0.089380 -0.109145 -0.084827 -0.092160 -0.033588 0.125749 9.085771 10.490773 1.338845 -0.974779 6.475362 -3.647202 10.291178 -0.000028 12 C 2.545214 0.648329 7.531852 -0.047492 37.432145 0.47360362E+03 0.11323841E+05 9.775242 7.277715 -0.073118 1.968476 0.998979 28.433774 81.224540 0.610831 0.419379 -1.067141 -0.028763 -0.037711 0.059517 0.076103 -0.007254 -0.003855 0.002416 -0.060101 0.068693 -0.042554 0.017900 0.024655 11.649455 12.023457 1.686188 -1.070902 8.478302 -5.742157 14.446605 0.000044 13 C 3.613452 0.316601 8.414719 -0.106549 37.862723 0.51445967E+03 0.12516230E+05 9.591360 7.428075 0.166013 2.009974 0.999658 30.049772 85.656414 0.625967 0.402191 -1.081947 -0.023900 -0.006027 0.005624 0.025282 0.002013 -0.003348 0.014153 -0.000851 -0.043925 -0.022016 0.007402 0.014614 10.888734 10.699492 1.421296 -0.897334 8.128076 -5.225021 13.838635 0.000008 14 C 9.968751 0.406996 7.620483 -0.084846 36.566362 0.49780384E+03 0.12090687E+05 9.560420 7.439246 0.141796 2.009983 0.999571 29.997648 87.283148 0.604898 0.416899 -1.065277 0.021768 -0.005777 0.018996 0.029463 -0.018713 0.017697 0.009551 -0.028031 0.011212 -0.035537 0.013984 0.021553 10.812866 10.888062 1.270445 -0.415982 8.105622 -4.991978 13.444913 0.000017 15 C 4.506120 7.054840 4.305093 -0.094924 37.474746 0.50610140E+03 0.12302098E+05 9.612811 7.428678 0.124374 1.998156 0.999556 30.064819 86.567180 0.616237 0.408900 -1.074019 -0.028856 0.009479 0.004998 0.030782 -0.022750 0.001585 -0.004895 0.016466 0.035729 -0.030377 0.010079 0.020298 10.923719 10.638066 0.250997 -0.062897 17.155074 0.225240 4.978016 0.000006 16 C 7.456696 3.726561 2.293050 0.669286 23.044980 0.23066045E+03 0.47009255E+04 7.578676 5.470864 -0.137624 2.028520 0.999010 21.669055 61.032880 0.617626 0.486598 -1.007718 0.023615 -0.041484 0.066889 0.082175 0.033795 -0.008118 0.089259 -0.109628 -0.081851 -0.092824 -0.032808 0.125632 9.087272 10.481031 -1.341600 0.980304 6.479561 -3.654335 10.301225 -0.000028 17 C 6.912534 4.534942 1.056349 -0.050809 37.613963 0.47524025E+03 0.11371461E+05 9.802171 7.286487 -0.074503 1.967336 0.998951 28.482578 81.363589 0.611010 0.418942 -1.067542 -0.029389 0.037504 -0.059126 0.075935 0.007994 0.004163 0.001105 -0.061299 0.070613 -0.043681 0.019316 0.024365 11.698737 12.037267 -1.703794 1.100525 8.522712 -5.790626 14.536232 0.000050 18 C 7.980779 4.866670 0.173482 -0.103164 37.769514 0.51309400E+03 0.12475266E+05 9.578356 7.420466 0.162053 2.009016 0.999636 30.007696 85.522368 0.625974 0.402436 -1.081734 -0.023767 0.005682 -0.004971 0.024937 -0.001660 0.003484 0.012470 0.001508 -0.043177 -0.020743 0.008469 0.012274 10.868596 10.670513 -1.424088 0.905694 8.118814 -5.217538 13.816461 -0.000001 19 C 5.601470 4.776274 0.967718 -0.077158 36.740276 0.49350562E+03 0.11959278E+05 9.590104 7.407998 0.124123 2.006708 0.999566 29.854772 86.744483 0.606111 0.417005 -1.065303 0.022083 0.007928 -0.022783 0.032705 0.018788 -0.016970 0.005862 -0.025320 0.014483 -0.033342 0.012271 0.021070 10.886994 10.847707 -1.253720 0.402628 8.176322 -5.089733 13.636952 0.000009 20 C 10.779302 8.494958 4.305093 -0.093927 37.431159 0.50541259E+03 0.12280867E+05 9.604268 7.422643 0.122477 1.997839 0.999557 30.045978 86.490083 0.616625 0.408792 -1.074116 0.030779 -0.009045 0.005811 0.032603 -0.021766 -0.000384 0.005459 0.018234 0.034797 -0.029853 0.010531 0.019322 10.913441 10.632253 0.254866 0.063121 17.133236 -0.225505 4.974833 0.000003 21 C 3.461501 1.456706 2.293050 0.669013 23.040551 0.23054776E+03 0.46981939E+04 7.578444 5.469802 -0.130118 2.030784 0.999038 21.667052 61.030312 0.617622 0.486646 -1.007662 -0.024905 0.041720 0.066334 0.082225 0.032530 0.007136 -0.089124 -0.110171 -0.082193 -0.091543 -0.034007 0.125550 9.088795 10.480253 -1.342437 -0.980397 6.482415 3.657607 10.303716 -0.000028 22 C 4.005678 0.648323 1.056349 -0.051900 37.687321 0.47602937E+03 0.11395852E+05 9.817328 7.294014 -0.073943 1.967100 0.998994 28.508187 81.474731 0.610467 0.419113 -1.067360 0.030492 -0.038208 -0.057294 0.075314 0.006992 -0.004452 -0.001502 -0.062171 0.069377 -0.043697 0.019334 0.024363 11.722958 12.048726 -1.708404 -1.106288 8.544365 5.812535 14.575784 0.000054 23 C 2.937443 0.316594 0.173482 -0.101694 37.792446 0.51220074E+03 0.12447498E+05 9.580360 7.412434 0.162842 2.009583 0.999659 29.983738 85.419293 0.626544 0.402265 -1.081903 0.025511 -0.004923 -0.004192 0.026318 -0.001938 -0.002831 -0.011981 0.002322 -0.045214 -0.020813 0.008949 0.011865 10.878108 10.679662 -1.438068 -0.927151 8.129092 5.226683 13.825570 -0.000006 24 C 5.316743 0.406991 0.967718 -0.076781 36.756757 0.49379502E+03 0.11968608E+05 9.595183 7.411849 0.122953 2.006210 0.999557 29.861783 86.786590 0.605719 0.417194 -1.065132 -0.020695 -0.007163 -0.023815 0.032353 0.017904 0.017889 -0.005893 -0.024160 0.012239 -0.032983 0.012273 0.020709 10.893883 10.847500 -1.253514 -0.402172 8.184307 5.097270 13.649843 0.000005 25 C 6.689737 3.311701 12.893294 -0.090746 37.333222 0.50372292E+03 0.12229488E+05 9.588993 7.410928 0.124933 1.999268 0.999570 29.991551 86.295177 0.617028 0.408870 -1.074072 -0.029345 -0.009367 0.005406 0.031274 0.022045 0.000772 0.004977 0.016902 0.030830 -0.029091 0.009323 0.019767 10.894465 10.617550 -0.241195 -0.063148 17.098172 -0.225817 4.967673 0.000007 26 C 9.640280 6.639977 10.881251 0.664403 23.119820 0.23147544E+03 0.47215540E+04 7.592701 5.478869 -0.131134 2.029685 0.999061 21.712997 61.176643 0.617473 0.486304 -1.007900 0.023095 0.042551 0.067500 0.083067 -0.033911 -0.007359 -0.089150 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0.74514684E+03 0.19472098E+05 10.825627 8.535578 -0.055277 1.992583 0.996846 30.478099 84.035841 0.639264 0.366653 -1.130900 -0.062014 0.042091 -0.069775 0.102401 -0.029777 0.016960 0.070477 -0.062048 -0.049590 -0.081046 -0.008286 0.089333 12.494277 13.753758 -2.437422 5.196664 8.980553 -3.933782 14.748520 0.000003 71 O 6.502364 6.052611 13.239227 -0.657122 46.380842 0.65146919E+03 0.16466159E+05 10.332864 7.965084 -0.015189 2.020326 0.996929 29.430422 79.875039 0.663574 0.365189 -1.131732 -0.053886 -0.065419 0.005931 0.084962 0.017221 -0.015455 0.013990 0.089289 0.216022 -0.085618 0.009412 0.076205 12.187326 15.410715 6.584419 1.105621 14.222657 1.023376 6.928605 0.000003 72 O 8.838681 6.937707 14.760713 -0.610612 42.967377 0.56719777E+03 0.13832915E+05 9.799880 7.402959 0.086945 2.075798 0.996754 28.018335 74.427151 0.693138 0.362333 -1.135209 0.050484 -0.022032 0.042398 0.069510 0.007386 0.002571 0.067488 -0.030406 -0.147785 -0.085595 0.008562 0.077033 11.741851 17.723946 -3.639717 4.423167 7.721308 -2.477349 9.780300 0.000003 73 O 10.876206 6.945999 14.012165 -0.692359 49.950188 0.74461691E+03 0.19454316E+05 10.821062 8.533373 -0.058160 1.992178 0.996868 30.463487 83.980377 0.639268 0.366724 -1.130872 -0.060142 -0.041554 0.069950 0.101177 0.029252 -0.016747 0.070741 -0.062643 -0.048626 -0.080743 -0.008913 0.089656 12.482072 13.732943 2.439703 -5.196637 8.974460 -3.930547 14.738813 0.000003 74 O 8.782951 9.497201 13.239227 -0.655950 46.272705 0.64954154E+03 0.16404829E+05 10.317003 7.952832 -0.013093 2.021574 0.996973 29.393213 79.736274 0.664161 0.365147 -1.131796 0.054350 0.065508 0.005240 0.085281 0.017582 0.014842 -0.014117 0.088616 0.216472 -0.085523 0.009425 0.076098 12.169279 15.384482 6.578492 -1.111825 14.208351 -1.025541 6.915006 0.000003 75 O 15.181215 8.612108 14.760713 -0.611246 43.006822 0.56780714E+03 0.13851524E+05 9.805475 7.406790 0.088360 2.075767 0.996776 28.031357 74.472336 0.692977 0.362319 -1.135218 -0.049783 0.022709 0.042641 0.069371 0.007312 -0.002774 -0.067904 -0.031082 -0.148058 -0.085922 0.008269 0.077653 11.747945 17.729772 -3.644054 -4.427798 7.728106 2.481466 9.785958 0.000003 76 O 13.143700 8.603814 14.012165 -0.691405 49.983243 0.74509813E+03 0.19471285E+05 10.828933 8.538349 -0.061688 1.991024 0.996716 30.467014 84.017233 0.638792 0.366915 -1.130652 0.061629 0.042148 0.070766 0.102871 0.028786 0.016408 -0.070659 -0.061847 -0.049818 -0.080347 -0.008939 0.089285 12.496602 13.747506 2.431414 5.191050 8.983897 3.952470 14.758403 0.000003 77 H 9.792172 6.485199 4.258030 0.119627 1.671068 0.13904150E+02 0.15448593E+03 2.200200 2.078682 -1.155650 2.281598 0.997307 3.988408 11.332380 0.473041 1.165368 -0.736248 -0.054661 -0.028033 -0.003039 0.061506 0.007950 0.000876 -0.000609 0.025017 -0.073530 -0.024550 -0.002535 0.027085 2.237897 2.668960 0.576708 0.003963 2.318668 -0.023326 1.726062 -0.000020 78 H 6.238049 4.554126 8.161539 0.135499 1.611257 0.13140232E+02 0.14328200E+03 2.107003 1.990535 -1.196911 2.264839 0.997793 3.828337 10.613380 0.496763 1.130754 -0.745278 -0.055542 -0.018095 -0.015439 0.060421 0.006468 -0.000141 0.006462 0.040916 -0.026212 -0.020564 -0.005282 0.025846 2.138386 2.705936 0.310195 0.248879 1.784429 0.196842 1.924794 -0.000020 79 H 10.387648 4.409615 6.802027 0.113248 1.546369 0.12488664E+02 0.13732081E+03 2.208983 2.056491 -1.324096 2.205989 0.994176 4.307279 12.845831 0.438649 1.269898 -0.708867 0.036780 -0.019458 -0.039817 0.057591 -0.003698 -0.012340 0.008566 0.032063 -0.008432 -0.019333 -0.005232 0.024564 2.289881 2.278675 -0.234018 -0.638833 1.958481 0.399074 2.632485 -0.000020 80 H 5.493251 9.064598 4.258030 0.120901 1.666890 0.13864477E+02 0.15395244E+03 2.197711 2.076670 -1.159061 2.280804 0.997404 3.982384 11.316014 0.472890 1.166440 -0.735996 0.053822 0.027709 -0.002430 0.060585 0.008020 -0.001071 0.000434 0.025487 -0.072791 -0.024303 -0.002901 0.027205 2.235163 2.665363 0.575531 -0.004241 2.315853 0.023269 1.724274 -0.000020 81 H 4.680078 0.629151 8.161539 0.135259 1.608802 0.13117045E+02 0.14299819E+03 2.106264 1.989764 -1.197878 2.264258 0.997771 3.832791 10.632387 0.496379 1.131875 -0.744926 0.055270 0.018391 -0.015755 0.060342 0.006524 0.000275 -0.006069 0.040445 -0.025734 -0.020121 -0.005431 0.025551 2.138163 2.707322 0.309458 -0.248670 1.783164 -0.197312 1.924003 -0.000020 82 H 9.265051 0.773659 6.801855 0.113129 1.537881 0.12444528E+02 0.13679740E+03 2.205270 2.056219 -1.338424 2.200009 0.993806 4.321129 12.910895 0.437336 1.274064 -0.707857 -0.036303 0.020154 -0.040001 0.057655 -0.003569 0.012196 -0.008250 0.032381 -0.008084 -0.019198 -0.005257 0.024455 2.283787 2.274425 -0.230184 0.631316 1.954206 -0.397218 2.622731 -0.000020 83 H 5.493263 6.485199 4.330171 0.120762 1.666011 0.13856252E+02 0.15383942E+03 2.196854 2.075996 -1.158826 2.281021 0.997334 3.982728 11.316466 0.472983 1.166376 -0.736001 0.054116 -0.027695 0.002745 0.060853 -0.008025 0.000918 0.000383 0.025335 -0.073192 -0.024427 -0.002779 0.027205 2.234152 2.663569 -0.574350 0.003825 2.314888 0.023334 1.723997 -0.000020 84 H 9.047492 4.554119 0.426662 0.134393 1.612340 0.13155431E+02 0.14347325E+03 2.106976 1.990961 -1.199236 2.263885 0.997817 3.830664 10.616921 0.497037 1.129930 -0.745497 0.056142 -0.018642 0.015738 0.061214 -0.006283 -0.000302 -0.006237 0.040800 -0.026089 -0.020320 -0.005386 0.025705 2.138087 2.705162 -0.310227 0.249147 1.784284 -0.197423 1.924816 -0.000020 85 H 4.897764 4.409611 1.786346 0.112849 1.552717 0.12552177E+02 0.13820863E+03 2.215731 2.062208 -1.326533 2.204556 0.994057 4.318123 12.891365 0.437837 1.270508 -0.708708 -0.036896 -0.019422 0.039895 0.057707 0.003528 -0.012278 -0.008719 0.032262 -0.008631 -0.019550 -0.005023 0.024573 2.296841 2.285852 0.235181 -0.641578 1.964024 -0.400846 2.640646 -0.000020 86 H 9.792158 9.064598 4.330171 0.121003 1.666278 0.13859035E+02 0.15387917E+03 2.197200 2.076293 -1.163640 2.278946 0.997288 3.982320 11.315905 0.472916 1.166475 -0.735980 -0.053756 0.027776 0.002694 0.060568 -0.007944 -0.000944 -0.000449 0.025552 -0.073548 -0.024550 -0.002764 0.027314 2.234538 2.664549 -0.574338 -0.003545 2.314723 -0.023374 1.724342 -0.000020 87 H 1.870727 0.629145 0.426662 0.134372 1.616727 0.13193478E+02 0.14398747E+03 2.110395 1.993460 -1.198467 2.263740 0.997875 3.834907 10.631227 0.496883 1.129502 -0.745592 -0.056122 0.018378 0.015675 0.061099 -0.006375 0.000380 0.006423 0.040703 -0.026530 -0.020445 -0.005314 0.025759 2.141876 2.711408 -0.311441 -0.250056 1.786981 0.197595 1.927240 -0.000020 88 H 6.020440 0.773655 1.786346 0.112743 1.548526 0.12510290E+02 0.13763099E+03 2.212025 2.059039 -1.327247 2.204882 0.994095 4.311197 12.864830 0.438091 1.270846 -0.708668 0.036563 0.019302 0.040185 0.057657 0.003640 0.012251 0.008717 0.032496 -0.008919 -0.019604 -0.005088 0.024693 2.292983 2.281888 0.234689 0.640105 1.961075 0.399907 2.635985 -0.000020 89 H 7.676874 3.881342 12.918372 0.119569 1.671668 0.13910319E+02 0.15457052E+03 2.200613 2.079051 -1.156036 2.281346 0.997306 3.989294 11.335225 0.473034 1.165264 -0.736270 0.054655 0.028036 0.003015 0.061500 0.007949 0.000880 -0.000606 0.025024 -0.073569 -0.024563 -0.002531 0.027094 2.238266 2.669414 0.576598 0.003659 2.318564 -0.023485 1.726818 -0.000020 90 H 11.230997 5.812415 9.014863 0.135678 1.611687 0.13147653E+02 0.14339605E+03 2.108235 1.991789 -1.197396 2.264787 0.997789 3.828959 10.619450 0.496304 1.131539 -0.745082 0.055558 0.018153 0.015504 0.060470 0.006472 -0.000100 0.006455 0.040943 -0.026342 -0.020557 -0.005327 0.025884 2.139465 2.707114 0.309970 0.249005 1.784847 0.197016 1.926434 -0.000020 91 H 7.081398 5.956926 10.374375 0.113543 1.544645 0.12469175E+02 0.13706004E+03 2.207929 2.055342 -1.324446 2.206163 0.994158 4.304539 12.837641 0.438603 1.270462 -0.708752 -0.036830 0.019495 0.039874 0.057676 -0.003743 -0.012358 0.008574 0.032068 -0.008466 -0.019335 -0.005263 0.024598 2.288986 2.277699 -0.233735 -0.638647 1.957052 0.398519 2.632208 -0.000020 92 H 11.975795 1.301943 12.918372 0.120860 1.668277 0.13876673E+02 0.15412163E+03 2.198868 2.077516 -1.160006 2.280300 0.997401 3.983936 11.321636 0.472817 1.166366 -0.736008 -0.053832 -0.027729 0.002435 0.060603 0.008028 -0.001081 0.000405 0.025524 -0.072933 -0.024350 -0.002899 0.027249 2.236421 2.666993 0.575750 -0.004301 2.316557 0.022655 1.725715 -0.000020 93 H 12.744248 9.816797 8.862336 0.135469 1.583928 0.12968780E+02 0.14095441E+03 2.088220 1.982733 -1.183125 2.278292 0.997372 3.780090 10.463969 0.495754 1.136739 -0.744266 -0.062082 -0.009596 -0.002115 0.062855 0.004589 0.004186 -0.007961 0.043117 -0.023101 -0.022865 -0.003370 0.026234 2.109095 2.755999 0.259219 -0.140236 1.736082 -0.130112 1.835203 -0.000019 94 H 8.231378 9.607187 10.356512 0.114537 1.537523 0.12408613E+02 0.13619754E+03 2.201036 2.050608 -1.309641 2.215036 0.993764 4.276558 12.735545 0.439124 1.270789 -0.708867 0.041246 -0.017950 0.038279 0.059065 -0.003403 0.011988 -0.008830 0.033887 -0.009342 -0.020206 -0.004777 0.024983 2.279877 2.292960 -0.235210 0.645923 1.943785 -0.382030 2.602886 -0.000019 95 H 11.975783 3.881342 12.846231 0.120748 1.666451 0.13861208E+02 0.15390750E+03 2.197149 2.076292 -1.159354 2.280738 0.997335 3.983442 11.318806 0.472978 1.166291 -0.736017 -0.054119 0.027708 -0.002764 0.060863 -0.008028 0.000905 0.000378 0.025345 -0.073216 -0.024434 -0.002781 0.027215 2.234382 2.664064 -0.574296 0.004141 2.314395 0.022978 1.724687 -0.000020 96 H 8.421554 5.812422 16.749740 0.134496 1.613983 0.13163661E+02 0.14358773E+03 2.108591 1.991679 -1.199164 2.263849 0.997836 3.831422 10.620487 0.496904 1.130038 -0.745467 -0.056301 0.018582 -0.015638 0.061315 -0.006269 -0.000346 -0.006250 0.040858 -0.026091 -0.020355 -0.005373 0.025728 2.140293 2.709367 -0.311171 0.250097 1.785667 -0.197416 1.925843 -0.000020 97 H 12.598665 5.942624 15.408091 0.113492 1.541636 0.12460130E+02 0.13689095E+03 2.203796 2.053981 -1.309025 2.214710 0.993769 4.284268 12.760281 0.439089 1.269702 -0.709090 0.040515 0.017773 -0.038409 0.058589 0.003339 -0.011967 -0.008748 0.033562 -0.009278 -0.020025 -0.004783 0.024808 2.281574 2.295648 0.235211 -0.646327 1.945490 -0.381242 2.603583 -0.000020 98 H 7.676888 1.301943 12.846231 0.121101 1.665542 0.13852598E+02 0.15379547E+03 2.196967 2.076148 -1.163051 2.279336 0.997291 3.981394 11.314178 0.472800 1.166854 -0.735893 0.053761 -0.027831 -0.002802 0.060602 -0.007987 -0.000955 -0.000415 0.025553 -0.073514 -0.024537 -0.002795 0.027332 2.234110 2.663705 -0.573852 -0.003468 2.314445 -0.024032 1.724181 -0.000020 99 H 15.598319 9.737396 16.749740 0.134406 1.617078 0.13197061E+02 0.14403744E+03 2.110753 1.993768 -1.198921 2.263525 0.997875 3.835324 10.633044 0.496826 1.129544 -0.745579 0.056123 -0.018356 -0.015721 0.061106 -0.006374 0.000374 0.006401 0.040716 -0.026558 -0.020429 -0.005340 0.025769 2.142269 2.711867 -0.311453 -0.250121 1.787343 0.197661 1.927596 -0.000020 100 H 11.448606 9.592886 15.390056 0.112934 1.547865 0.12504096E+02 0.13755075E+03 2.211742 2.058798 -1.328185 2.204620 0.994085 4.310458 12.863564 0.438015 1.271179 -0.708597 -0.036572 -0.019309 -0.040223 0.057691 0.003663 0.012258 0.008714 0.032472 -0.008992 -0.019587 -0.005113 0.024700 2.292668 2.281659 0.234588 0.640092 1.960567 0.399748 2.635777 -0.000020 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is 0.000003 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= 14130 The rms potential error without charges in kcal/mol is= 1.74298 The rms potential error with partial charges in kcal/mol is= 0.54792 The RRMSE value at monopole order= 0.31436 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54976 The RRMSE value at monopole order with cloud penetration is= 0.31542 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35092 The RRMSE value at dipole order= 0.20134 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35050 The RRMSE value at dipole order with cloud penetration= 0.20109 ****************************************************** 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.