68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.875000 0.000000 0.000000 }, { 0.000000 13.843000 0.000000 }, { 0.000000 0.000000 21.934000 }] Cd 6.656250 9.489377 19.067226 0.963496 Cd 2.218750 2.567877 13.833774 0.963494 Cd 2.218750 4.353624 2.866774 0.963496 Cd 6.656250 11.275124 8.100226 0.963494 Cd 2.218750 7.836522 15.950405 0.532492 Cd 2.218750 9.463075 0.517642 0.518414 Cd 6.656250 0.915022 16.950595 0.532493 Cd 6.656250 2.541575 10.449358 0.518413 Cd 6.656250 6.006478 5.983595 0.532479 Cd 6.656250 4.379925 21.416358 0.518402 Cd 2.218750 12.927978 4.983405 0.532480 Cd 2.218750 11.301425 11.484642 0.518399 C 0.443750 9.814687 21.254046 -0.002018 C 0.417125 8.485759 16.976916 0.003111 C 8.431250 2.893187 11.646954 -0.002018 C 8.457875 1.564259 15.924084 0.003110 C 4.881250 4.028313 0.679954 -0.002016 C 4.854625 5.357241 4.957084 0.003112 C 3.993750 10.949813 10.287046 -0.002016 C 4.020375 12.278741 6.009916 0.003112 C 8.431250 4.028313 0.679954 -0.002015 C 8.457875 5.357241 4.957084 0.003112 C 0.443750 10.949813 10.287046 -0.002016 C 0.417125 12.278741 6.009916 0.003112 C 3.993750 9.814687 21.254046 -0.002017 C 4.020375 8.485759 16.976916 0.003111 C 4.881250 2.893187 11.646954 -0.002018 C 4.854625 1.564259 15.924084 0.003110 C 6.656250 6.340094 20.486356 0.003270 C 6.656250 12.707874 17.722672 -0.006744 C 2.218750 13.261594 12.414644 0.003269 C 2.218750 5.786374 15.178328 -0.006744 C 2.218750 7.502906 1.447644 0.003268 C 2.218750 1.135126 4.211328 -0.006744 C 6.656250 0.581406 9.519356 0.003268 C 6.656250 8.056626 6.755672 -0.006744 C 2.218750 10.839069 2.434674 -0.145639 C 2.218750 9.233281 14.235166 -0.130374 C 6.656250 3.917569 8.532326 -0.145638 C 6.656250 2.311781 18.665834 -0.130372 C 6.656250 3.003931 19.499326 -0.145534 C 6.656250 4.609719 7.698834 -0.130267 C 2.218750 9.925431 13.401674 -0.145531 C 2.218750 11.531219 3.268166 -0.130264 N 8.466750 9.939274 20.556545 -0.294437 N 8.378000 8.859520 17.481398 -0.285657 N 0.408250 3.017774 12.344455 -0.294436 N 0.497000 1.938020 15.419602 -0.285656 N 4.029250 3.903726 1.377455 -0.294437 N 3.940500 4.983480 4.452602 -0.285657 N 4.845750 10.825226 9.589545 -0.294436 N 4.934500 11.904980 6.514398 -0.285658 N 0.408250 3.903726 1.377455 -0.294437 N 0.497000 4.983480 4.452602 -0.285657 N 8.466750 10.825226 9.589545 -0.294436 N 8.378000 11.904980 6.514398 -0.285657 N 4.845750 9.939274 20.556545 -0.294437 N 4.934500 8.859520 17.481398 -0.285657 N 4.029250 3.017774 12.344455 -0.294436 N 3.940500 1.938020 15.419602 -0.285656 N 6.656250 7.309104 19.916072 -0.290087 N 6.656250 11.725021 18.205220 -0.286925 N 2.218750 0.387604 12.984928 -0.290085 N 2.218750 4.803521 14.695780 -0.286924 N 2.218750 6.533896 2.017928 -0.290086 N 2.218750 2.117979 3.728780 -0.286924 N 6.656250 13.455396 8.949072 -0.290085 N 6.656250 9.039479 7.238220 -0.286923 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 Cd 6.656250 9.489377 19.067226 0.963496 233.053279 0.46835858E+04 0.18043997E+06 27.740866 20.906496 1.381662 2.115851 0.999062 77.673219 205.956985 0.454294 0.349957 -1.228810 -0.000000 0.004651 0.000239 0.004658 0.000000 0.000000 0.010280 -0.010614 0.045041 -0.012814 -0.007000 0.019814 33.909729 38.302309 0.000000 0.000001 32.636149 -4.481578 30.790730 0.065580 2 Cd 2.218750 2.567877 13.833774 0.963494 233.053622 0.46835942E+04 0.18044037E+06 27.740888 20.906511 1.381666 2.115852 0.999062 77.673296 205.957231 0.454293 0.349957 -1.228810 -0.000000 0.004651 -0.000240 0.004658 -0.000000 0.000000 -0.010280 -0.010614 0.045043 -0.012814 -0.007001 0.019815 33.909757 38.302359 0.000000 -0.000001 32.636156 4.481571 30.790757 0.065578 3 Cd 2.218750 4.353624 2.866774 0.963496 233.053234 0.46835847E+04 0.18043991E+06 27.740862 20.906492 1.381662 2.115852 0.999062 77.673217 205.956965 0.454294 0.349957 -1.228810 0.000000 -0.004651 -0.000239 0.004658 0.000000 0.000000 0.010279 -0.010614 0.045042 -0.012814 -0.007000 0.019814 33.909727 38.302338 -0.000000 0.000000 32.636113 -4.481562 30.790730 0.065578 4 Cd 6.656250 11.275124 8.100226 0.963494 233.053451 0.46835902E+04 0.18044018E+06 27.740875 20.906502 1.381666 2.115852 0.999062 77.673269 205.957128 0.454294 0.349957 -1.228810 -0.000000 -0.004652 0.000240 0.004658 0.000000 0.000000 -0.010280 -0.010613 0.045042 -0.012813 -0.007001 0.019815 33.909743 38.302353 -0.000000 0.000001 32.636134 4.481567 30.790741 0.065580 5 Cd 2.218750 7.836522 15.950405 0.532492 237.708028 0.52834033E+04 0.21153187E+06 28.040063 22.105715 1.192230 2.002589 0.997751 90.346458 250.961923 0.441080 0.346838 -1.221330 0.000000 -0.021734 0.004685 0.022233 -0.000000 0.000000 -0.095433 -0.010249 0.313689 -0.093208 -0.057406 0.150614 32.745772 31.966569 0.000000 0.000000 35.422805 2.506212 30.847943 0.210410 6 Cd 2.218750 9.463075 0.517642 0.518414 241.796569 0.55879459E+04 0.22678833E+06 28.450414 22.801840 1.214774 2.002480 0.998056 91.115157 254.482939 0.432532 0.348914 -1.220009 0.000000 0.026086 0.010663 0.028181 -0.000000 0.000000 0.087582 -0.128613 0.057658 -0.073916 -0.052402 0.126318 32.709932 32.460830 -0.000000 0.000001 29.401526 -0.978720 36.267440 0.155241 7 Cd 6.656250 0.915022 16.950595 0.532493 237.708382 0.52834116E+04 0.21153230E+06 28.040099 22.105739 1.192226 2.002587 0.997751 90.346478 250.962090 0.441080 0.346838 -1.221330 0.000000 -0.021734 -0.004684 0.022233 -0.000000 0.000000 0.095433 -0.010250 0.313687 -0.093207 -0.057406 0.150613 32.745818 31.966621 0.000000 -0.000000 35.422852 -2.506227 30.847981 0.210414 8 Cd 6.656250 2.541575 10.449358 0.518413 241.797091 0.55879604E+04 0.22678906E+06 28.450442 22.801860 1.214784 2.002481 0.998056 91.115307 254.483405 0.432533 0.348914 -1.220009 0.000000 0.026086 -0.010663 0.028181 0.000000 0.000000 -0.087583 -0.128612 0.057659 -0.073916 -0.052403 0.126319 32.709966 32.460863 -0.000000 -0.000000 29.401554 0.978714 36.267480 0.155241 9 Cd 6.656250 6.006478 5.983595 0.532479 237.712057 0.52835300E+04 0.21153828E+06 28.040419 22.106026 1.192201 2.002577 0.997751 90.347154 250.964923 0.441075 0.346839 -1.221328 -0.000000 0.021741 -0.004694 0.022242 0.000000 0.000000 -0.095433 -0.010243 0.313684 -0.093210 -0.057402 0.150612 32.746171 31.967083 -0.000000 -0.000001 35.423200 2.506436 30.848231 0.210411 10 Cd 6.656250 4.379925 21.416358 0.518402 241.800377 0.55880714E+04 0.22679481E+06 28.450755 22.802143 1.214740 2.002466 0.998056 91.115916 254.486233 0.432528 0.348916 -1.220007 0.000000 -0.026081 -0.010656 0.028174 -0.000000 -0.000000 0.087579 -0.128614 0.057655 -0.073916 -0.052400 0.126316 32.710299 32.461290 0.000000 -0.000000 29.401872 -0.978896 36.267734 0.155242 11 Cd 2.218750 12.927978 4.983405 0.532480 237.711926 0.52835277E+04 0.21153817E+06 28.040416 22.106028 1.192194 2.002575 0.997751 90.347105 250.964804 0.441075 0.346840 -1.221328 0.000000 0.021741 0.004694 0.022242 -0.000000 0.000000 0.095433 -0.010248 0.313687 -0.093208 -0.057405 0.150613 32.746165 31.967087 -0.000001 0.000001 35.423188 -2.506444 30.848221 0.210413 12 Cd 2.218750 11.301425 11.484642 0.518399 241.800891 0.55880873E+04 0.22679562E+06 28.450790 22.802173 1.214745 2.002467 0.998056 91.116047 254.486698 0.432528 0.348916 -1.220007 -0.000000 -0.026081 0.010655 0.028174 0.000000 0.000000 -0.087581 -0.128617 0.057656 -0.073918 -0.052401 0.126319 32.710337 32.461331 0.000000 0.000000 29.401907 0.978901 36.267772 0.155242 13 C 0.443750 9.814687 21.254046 -0.002018 36.074459 0.45946788E+03 0.10863687E+05 9.332931 7.230076 0.578058 2.142089 0.999924 29.003875 81.425964 0.607187 0.426640 -1.066411 -0.026341 0.009063 -0.023236 0.036275 0.010794 -0.117448 0.013058 -0.137363 -0.071517 -0.160058 0.076766 0.083291 10.671679 14.514582 -0.790958 6.482112 6.239798 -0.600610 11.260656 0.042322 14 C 0.417125 8.485759 16.976916 0.003111 36.190066 0.45722491E+03 0.10792194E+05 9.346573 7.207172 0.587078 2.144923 0.999933 28.878241 80.875609 0.609109 0.426021 -1.067316 -0.025444 0.020614 0.003394 0.032922 0.066108 0.086192 -0.039471 -0.124209 0.087400 -0.154258 0.075093 0.079165 10.719003 15.097752 -3.006397 -5.704737 7.164714 1.844101 9.894542 0.067050 15 C 8.431250 2.893187 11.646954 -0.002018 36.074494 0.45946841E+03 0.10863702E+05 9.332934 7.230078 0.578059 2.142089 0.999924 29.003900 81.426032 0.607187 0.426640 -1.066411 0.026342 0.009063 0.023237 0.036277 -0.010794 -0.117449 -0.013058 -0.137364 -0.071518 -0.160059 0.076767 0.083292 10.671682 14.514587 0.790958 6.482115 6.239799 0.600609 11.260659 0.042321 16 C 8.457875 1.564259 15.924084 0.003110 36.190122 0.45722569E+03 0.10792218E+05 9.346586 7.207181 0.587076 2.144923 0.999933 28.878258 80.875699 0.609108 0.426021 -1.067316 0.025445 0.020614 -0.003394 0.032923 -0.066108 0.086192 0.039471 -0.124209 0.087400 -0.154258 0.075093 0.079165 10.719018 15.097776 3.006402 -5.704747 7.164723 -1.844104 9.894556 0.067051 17 C 4.881250 4.028313 0.679954 -0.002016 36.074497 0.45946852E+03 0.10863708E+05 9.332943 7.230086 0.578050 2.142087 0.999924 29.003879 81.426048 0.607185 0.426641 -1.066410 -0.026340 -0.009062 0.023236 0.036275 -0.010794 0.117449 0.013057 -0.137363 -0.071521 -0.160058 0.076767 0.083291 10.671691 14.514603 0.790966 -6.482113 6.239810 -0.600614 11.260661 0.042321 18 C 4.854625 5.357241 4.957084 0.003112 36.190162 0.45722634E+03 0.10792239E+05 9.346598 7.207191 0.587061 2.144918 0.999933 28.878265 80.875792 0.609107 0.426022 -1.067315 -0.025442 -0.020612 -0.003394 0.032919 -0.066106 -0.086192 -0.039469 -0.124208 0.087393 -0.154256 0.075094 0.079162 10.719032 15.097798 3.006416 5.704743 7.164740 1.844106 9.894556 0.067052 19 C 3.993750 10.949813 10.287046 -0.002016 36.074511 0.45946875E+03 0.10863714E+05 9.332943 7.230086 0.578051 2.142088 0.999924 29.003892 81.426075 0.607186 0.426641 -1.066410 0.026341 -0.009062 -0.023238 0.036276 0.010794 0.117449 -0.013057 -0.137363 -0.071522 -0.160059 0.076768 0.083291 10.671690 14.514601 -0.790967 -6.482112 6.239810 0.600614 11.260659 0.042321 20 C 4.020375 12.278741 6.009916 0.003112 36.190160 0.45722631E+03 0.10792238E+05 9.346599 7.207191 0.587060 2.144918 0.999933 28.878262 80.875789 0.609107 0.426022 -1.067315 0.025442 -0.020612 0.003395 0.032920 0.066107 -0.086193 0.039469 -0.124208 0.087393 -0.154257 0.075094 0.079162 10.719032 15.097800 -3.006417 5.704743 7.164741 -1.844106 9.894556 0.067053 21 C 8.431250 4.028313 0.679954 -0.002015 36.074490 0.45946842E+03 0.10863705E+05 9.332942 7.230086 0.578050 2.142087 0.999924 29.003876 81.426038 0.607185 0.426641 -1.066410 0.026340 -0.009062 0.023236 0.036274 0.010794 -0.117448 0.013057 -0.137363 -0.071521 -0.160058 0.076767 0.083291 10.671690 14.514601 -0.790966 6.482112 6.239809 -0.600613 11.260660 0.042321 22 C 8.457875 5.357241 4.957084 0.003112 36.190169 0.45722643E+03 0.10792242E+05 9.346599 7.207191 0.587061 2.144918 0.999933 28.878268 80.875804 0.609107 0.426022 -1.067315 0.025442 -0.020612 -0.003394 0.032919 0.066106 0.086192 -0.039469 -0.124208 0.087393 -0.154256 0.075094 0.079162 10.719033 15.097801 -3.006416 -5.704744 7.164741 1.844106 9.894558 0.067051 23 C 0.443750 10.949813 10.287046 -0.002016 36.074508 0.45946871E+03 0.10863713E+05 9.332942 7.230086 0.578052 2.142088 0.999924 29.003891 81.426071 0.607186 0.426641 -1.066410 -0.026341 -0.009062 -0.023238 0.036276 -0.010794 -0.117449 -0.013057 -0.137363 -0.071522 -0.160059 0.076768 0.083291 10.671690 14.514601 0.790967 6.482112 6.239809 0.600614 11.260659 0.042321 24 C 0.417125 12.278741 6.009916 0.003112 36.190154 0.45722623E+03 0.10792236E+05 9.346597 7.207190 0.587061 2.144918 0.999933 28.878261 80.875779 0.609107 0.426022 -1.067315 -0.025442 -0.020612 0.003395 0.032920 -0.066107 0.086193 0.039469 -0.124208 0.087393 -0.154257 0.075094 0.079162 10.719030 15.097797 3.006416 -5.704741 7.164740 -1.844106 9.894554 0.067053 25 C 3.993750 9.814687 21.254046 -0.002017 36.074451 0.45946777E+03 0.10863683E+05 9.332929 7.230075 0.578059 2.142089 0.999924 29.003873 81.425952 0.607187 0.426640 -1.066411 0.026341 0.009063 -0.023236 0.036276 -0.010794 0.117448 0.013058 -0.137363 -0.071517 -0.160058 0.076767 0.083291 10.671676 14.514579 0.790958 -6.482111 6.239796 -0.600610 11.260653 0.042322 26 C 4.020375 8.485759 16.976916 0.003111 36.190063 0.45722486E+03 0.10792192E+05 9.346573 7.207172 0.587078 2.144923 0.999933 28.878239 80.875604 0.609109 0.426021 -1.067316 0.025444 0.020614 0.003394 0.032922 -0.066108 -0.086192 -0.039471 -0.124209 0.087400 -0.154258 0.075093 0.079165 10.719002 15.097751 3.006397 5.704737 7.164714 1.844101 9.894542 0.067050 27 C 4.881250 2.893187 11.646954 -0.002018 36.074499 0.45946848E+03 0.10863704E+05 9.332934 7.230078 0.578059 2.142089 0.999924 29.003903 81.426041 0.607187 0.426640 -1.066411 -0.026342 0.009063 0.023237 0.036277 0.010794 0.117449 -0.013058 -0.137364 -0.071518 -0.160059 0.076767 0.083292 10.671682 14.514588 -0.790958 -6.482115 6.239799 0.600609 11.260660 0.042321 28 C 4.854625 1.564259 15.924084 0.003110 36.190120 0.45722567E+03 0.10792217E+05 9.346585 7.207180 0.587076 2.144923 0.999933 28.878258 80.875697 0.609108 0.426021 -1.067316 -0.025445 0.020614 -0.003394 0.032922 0.066108 -0.086192 0.039471 -0.124209 0.087400 -0.154258 0.075093 0.079165 10.719018 15.097775 -3.006402 5.704747 7.164723 -1.844104 9.894556 0.067051 29 C 6.656250 6.340094 20.486356 0.003270 36.595968 0.47598074E+03 0.11351806E+05 9.419116 7.362573 0.583809 2.141502 0.999915 29.161720 82.174150 0.601353 0.427072 -1.066338 -0.000000 0.025574 -0.021417 0.033358 0.000000 -0.000000 0.102428 0.169763 0.074779 -0.155495 0.072418 0.083077 10.582681 6.273094 0.000000 -0.000000 16.330863 -5.350524 9.144086 0.050091 30 C 6.656250 12.707874 17.722672 -0.006744 36.849631 0.44327575E+03 0.10379231E+05 9.436162 7.073445 0.615589 2.153463 0.999928 28.815659 80.301521 0.618010 0.423272 -1.069352 0.000000 -0.035132 0.026240 0.043850 0.000000 -0.000000 0.102105 0.186690 0.088342 -0.162409 0.078621 0.083788 11.156011 6.166224 0.000000 -0.000000 18.958066 -5.282571 8.343742 0.035013 31 C 2.218750 13.261594 12.414644 0.003269 36.595990 0.47598111E+03 0.11351816E+05 9.419116 7.362573 0.583810 2.141502 0.999915 29.161738 82.174192 0.601353 0.427072 -1.066338 -0.000000 0.025575 0.021418 0.033359 -0.000000 0.000000 -0.102429 0.169764 0.074780 -0.155496 0.072418 0.083077 10.582681 6.273094 0.000000 0.000000 16.330862 5.350524 9.144087 0.050090 32 C 2.218750 5.786374 15.178328 -0.006744 36.849586 0.44327514E+03 0.10379212E+05 9.436154 7.073440 0.615592 2.153464 0.999928 28.815641 80.301444 0.618011 0.423272 -1.069352 0.000000 -0.035131 -0.026240 0.043849 -0.000000 0.000000 -0.102106 0.186691 0.088342 -0.162409 0.078622 0.083788 11.156000 6.166219 -0.000000 -0.000000 18.958047 5.282564 8.343734 0.035012 33 C 2.218750 7.502906 1.447644 0.003268 36.595829 0.47597861E+03 0.11351739E+05 9.419081 7.362548 0.583825 2.141506 0.999915 29.161681 82.173894 0.601355 0.427071 -1.066339 -0.000000 -0.025574 0.021419 0.033359 0.000000 0.000000 0.102430 0.169760 0.074779 -0.155495 0.072417 0.083079 10.582641 6.273072 -0.000000 0.000000 16.330812 -5.350495 9.144040 0.050090 34 C 2.218750 1.135126 4.211328 -0.006744 36.849609 0.44327551E+03 0.10379225E+05 9.436163 7.073447 0.615581 2.153461 0.999928 28.815634 80.301481 0.618010 0.423272 -1.069352 -0.000000 0.035131 -0.026238 0.043848 0.000000 -0.000000 0.102103 0.186693 0.088343 -0.162408 0.078623 0.083785 11.156009 6.166226 -0.000000 0.000000 18.958042 -5.282579 8.343758 0.035011 35 C 6.656250 0.581406 9.519356 0.003268 36.595867 0.47597921E+03 0.11351756E+05 9.419083 7.362549 0.583826 2.141506 0.999915 29.161709 82.173964 0.601356 0.427071 -1.066339 -0.000000 -0.025576 -0.021420 0.033361 -0.000000 -0.000000 -0.102431 0.169761 0.074779 -0.155497 0.072418 0.083079 10.582643 6.273073 0.000000 0.000000 16.330816 5.350496 9.144041 0.050090 36 C 6.656250 8.056626 6.755672 -0.006744 36.849663 0.44327623E+03 0.10379246E+05 9.436172 7.073453 0.615582 2.153461 0.999928 28.815656 80.301568 0.618009 0.423272 -1.069352 0.000000 0.035132 0.026239 0.043849 -0.000000 -0.000000 -0.102104 0.186694 0.088343 -0.162409 0.078623 0.083786 11.156021 6.166232 -0.000000 -0.000000 18.958066 5.282585 8.343765 0.035012 37 C 2.218750 10.839069 2.434674 -0.145639 43.558424 0.56614804E+03 0.14178370E+05 10.774881 8.178462 0.211675 1.998100 0.999486 32.164085 94.557511 0.552033 0.443042 -1.050808 -0.000000 -0.071109 -0.047098 0.085292 -0.000000 0.000000 -0.065941 0.089779 -0.173734 -0.106123 0.032278 0.073845 12.553842 6.911049 0.000000 0.000000 13.588574 8.151560 17.161903 0.404361 38 C 2.218750 9.233281 14.235166 -0.130374 43.029273 0.55572881E+03 0.13872911E+05 10.707836 8.123218 0.046917 1.950951 0.999228 31.937859 94.183949 0.551032 0.445271 -1.047980 -0.000000 -0.043718 0.087176 0.097523 -0.000000 -0.000000 0.061549 0.101733 -0.113906 -0.096550 0.026699 0.069851 12.433163 6.953102 -0.000000 0.000000 13.479502 -8.014396 16.866885 0.410923 39 C 6.656250 3.917569 8.532326 -0.145638 43.558446 0.56614831E+03 0.14178378E+05 10.774880 8.178461 0.211675 1.998100 0.999486 32.164105 94.557567 0.552034 0.443041 -1.050808 0.000000 -0.071108 0.047096 0.085290 0.000002 0.000002 0.065938 0.089790 -0.173744 -0.106124 0.032272 0.073852 12.553842 6.911049 0.000000 -0.000000 13.588574 -8.151561 17.161902 0.404361 40 C 6.656250 2.311781 18.665834 -0.130372 43.029224 0.55572805E+03 0.13872885E+05 10.707817 8.123205 0.046926 1.950954 0.999228 31.937859 94.183877 0.551033 0.445270 -1.047981 0.000000 -0.043718 -0.087176 0.097524 -0.000001 0.000001 -0.061548 0.101734 -0.113907 -0.096549 0.026698 0.069852 12.433141 6.953092 -0.000000 -0.000000 13.479478 8.014379 16.866854 0.410927 41 C 6.656250 3.003931 19.499326 -0.145534 43.553759 0.56607499E+03 0.14176042E+05 10.773943 8.177796 0.211878 1.998179 0.999486 32.162445 94.550140 0.552071 0.443027 -1.050820 0.000000 0.071104 0.047094 0.085285 -0.000001 0.000000 -0.065934 0.089769 -0.173720 -0.106112 0.032275 0.073838 12.552701 6.910518 -0.000000 -0.000000 13.587330 8.150682 17.160256 0.404362 42 C 6.656250 4.609719 7.698834 -0.130267 43.024300 0.55565179E+03 0.13870465E+05 10.706848 8.122521 0.047125 1.951034 0.999229 31.936000 94.175758 0.551071 0.445256 -1.047992 0.000000 0.043712 -0.087170 0.097516 0.000003 0.000002 0.061536 0.101740 -0.113897 -0.096538 0.026685 0.069853 12.431970 6.952534 0.000000 -0.000000 13.478187 -8.013483 16.865187 0.410919 43 C 2.218750 9.925431 13.401674 -0.145531 43.553626 0.56607294E+03 0.14175978E+05 10.773923 8.177781 0.211878 1.998180 0.999486 32.162383 94.549918 0.552072 0.443027 -1.050820 -0.000000 0.071103 -0.047094 0.085284 0.000000 0.000000 0.065934 0.089767 -0.173717 -0.106112 0.032276 0.073837 12.552675 6.910506 -0.000000 0.000000 13.587302 -8.150661 17.160218 0.404361 44 C 2.218750 11.531219 3.268166 -0.130264 43.024125 0.55564914E+03 0.13870382E+05 10.706816 8.122499 0.047132 1.951037 0.999229 31.935926 94.175451 0.551072 0.445256 -1.047993 -0.000000 0.043713 0.087171 0.097518 -0.000001 0.000000 -0.061539 0.101728 -0.113888 -0.096536 0.026691 0.069845 12.431930 6.952516 0.000000 0.000000 13.478144 8.013452 16.865132 0.410921 45 N 8.466750 9.939274 20.556545 -0.294437 39.820426 0.53117753E+03 0.12920016E+05 9.770654 7.643667 0.119479 2.032225 0.997587 29.481026 81.798928 0.610503 0.412473 -1.084017 0.010357 0.011858 0.006528 0.017045 0.018534 -0.116089 0.017245 -0.140427 -0.045824 -0.160082 0.078346 0.081736 11.139409 14.834639 -0.233159 6.450384 6.807624 -0.237133 11.775963 0.032018 46 N 8.378000 8.859520 17.481398 -0.285657 40.118996 0.53065108E+03 0.12895028E+05 9.812806 7.636069 0.116981 2.033764 0.997521 29.311492 81.105406 0.611689 0.412061 -1.085043 0.004037 0.003485 -0.015566 0.016455 0.067175 0.090026 -0.038665 -0.137040 0.090308 -0.161180 0.078995 0.082185 11.223216 15.460232 -2.918263 -5.706072 7.618687 1.798661 10.590730 0.038938 47 N 0.408250 3.017774 12.344455 -0.294436 39.820436 0.53117763E+03 0.12920020E+05 9.770656 7.643669 0.119478 2.032225 0.997587 29.481028 81.798942 0.610503 0.412473 -1.084017 -0.010358 0.011858 -0.006529 0.017046 -0.018535 -0.116090 -0.017244 -0.140427 -0.045824 -0.160082 0.078347 0.081736 11.139412 14.834644 0.233158 6.450386 6.807625 0.237132 11.775966 0.032017 48 N 0.497000 1.938020 15.419602 -0.285656 40.119022 0.53065142E+03 0.12895039E+05 9.812812 7.636073 0.116982 2.033764 0.997521 29.311496 81.105442 0.611689 0.412062 -1.085043 -0.004037 0.003485 0.015567 0.016455 -0.067175 0.090026 0.038665 -0.137040 0.090308 -0.161180 0.078995 0.082185 11.223225 15.460245 2.918265 -5.706078 7.618691 -1.798662 10.590738 0.038938 49 N 4.029250 3.903726 1.377455 -0.294437 39.820402 0.53117712E+03 0.12920003E+05 9.770648 7.643663 0.119485 2.032227 0.997587 29.481018 81.798890 0.610503 0.412472 -1.084017 0.010358 -0.011858 -0.006528 0.017045 -0.018534 0.116089 0.017244 -0.140427 -0.045825 -0.160082 0.078347 0.081735 11.139402 14.834631 0.233161 -6.450377 6.807622 -0.237133 11.775953 0.032017 50 N 3.940500 4.983480 4.452602 -0.285657 40.119038 0.53065167E+03 0.12895046E+05 9.812815 7.636075 0.116983 2.033764 0.997521 29.311502 81.105471 0.611689 0.412062 -1.085043 0.004036 -0.003485 0.015566 0.016454 -0.067174 -0.090026 -0.038665 -0.137040 0.090305 -0.161180 0.078995 0.082185 11.223228 15.460253 2.918270 5.706075 7.618696 1.798661 10.590736 0.038938 51 N 4.845750 10.825226 9.589545 -0.294436 39.820384 0.53117681E+03 0.12919994E+05 9.770645 7.643661 0.119484 2.032227 0.997587 29.481011 81.798862 0.610503 0.412472 -1.084017 -0.010359 -0.011858 0.006529 0.017046 0.018534 0.116090 -0.017244 -0.140427 -0.045825 -0.160082 0.078347 0.081736 11.139398 14.834625 -0.233162 -6.450374 6.807620 0.237134 11.775949 0.032019 52 N 4.934500 11.904980 6.514398 -0.285658 40.119044 0.53065178E+03 0.12895050E+05 9.812816 7.636076 0.116982 2.033764 0.997521 29.311506 81.105483 0.611689 0.412062 -1.085043 -0.004037 -0.003485 -0.015566 0.016454 0.067175 -0.090026 0.038665 -0.137040 0.090305 -0.161180 0.078995 0.082184 11.223229 15.460254 -2.918271 5.706075 7.618697 -1.798661 10.590735 0.038940 53 N 0.408250 3.903726 1.377455 -0.294437 39.820414 0.53117732E+03 0.12920010E+05 9.770650 7.643664 0.119485 2.032227 0.997587 29.481023 81.798909 0.610503 0.412472 -1.084017 -0.010358 -0.011858 -0.006528 0.017045 0.018534 -0.116089 0.017244 -0.140427 -0.045825 -0.160082 0.078347 0.081735 11.139405 14.834634 -0.233161 6.450379 6.807623 -0.237133 11.775956 0.032017 54 N 0.497000 4.983480 4.452602 -0.285657 40.119043 0.53065176E+03 0.12895049E+05 9.812816 7.636076 0.116983 2.033764 0.997521 29.311505 81.105481 0.611689 0.412062 -1.085043 -0.004036 -0.003485 0.015566 0.016454 0.067174 0.090026 -0.038665 -0.137040 0.090305 -0.161180 0.078995 0.082184 11.223229 15.460254 -2.918270 -5.706075 7.618696 1.798661 10.590736 0.038938 55 N 8.466750 10.825226 9.589545 -0.294436 39.820392 0.53117695E+03 0.12919998E+05 9.770646 7.643661 0.119483 2.032227 0.997587 29.481015 81.798876 0.610503 0.412472 -1.084017 0.010359 -0.011858 0.006529 0.017046 -0.018534 -0.116090 -0.017244 -0.140427 -0.045825 -0.160082 0.078347 0.081736 11.139400 14.834628 0.233162 6.450375 6.807621 0.237134 11.775950 0.032019 56 N 8.378000 11.904980 6.514398 -0.285657 40.119032 0.53065160E+03 0.12895044E+05 9.812813 7.636074 0.116982 2.033764 0.997521 29.311502 81.105465 0.611689 0.412062 -1.085043 0.004037 -0.003485 -0.015566 0.016454 -0.067175 0.090026 0.038665 -0.137040 0.090305 -0.161180 0.078995 0.082184 11.223226 15.460250 2.918270 -5.706073 7.618695 -1.798660 10.590732 0.038940 57 N 4.845750 9.939274 20.556545 -0.294437 39.820425 0.53117751E+03 0.12920016E+05 9.770654 7.643668 0.119479 2.032225 0.997587 29.481024 81.798924 0.610503 0.412473 -1.084017 -0.010357 0.011858 0.006528 0.017045 -0.018534 0.116089 0.017245 -0.140427 -0.045824 -0.160082 0.078346 0.081736 11.139409 14.834640 0.233159 -6.450384 6.807624 -0.237133 11.775963 0.032018 58 N 4.934500 8.859520 17.481398 -0.285657 40.119002 0.53065118E+03 0.12895031E+05 9.812807 7.636070 0.116981 2.033764 0.997521 29.311494 81.105415 0.611689 0.412061 -1.085043 -0.004037 0.003485 -0.015566 0.016455 -0.067175 -0.090026 -0.038665 -0.137040 0.090308 -0.161180 0.078995 0.082185 11.223218 15.460234 2.918263 5.706073 7.618688 1.798661 10.590731 0.038938 59 N 4.029250 3.017774 12.344455 -0.294436 39.820444 0.53117776E+03 0.12920024E+05 9.770658 7.643670 0.119478 2.032225 0.997587 29.481032 81.798956 0.610503 0.412473 -1.084017 0.010358 0.011858 -0.006529 0.017046 0.018535 0.116090 -0.017244 -0.140427 -0.045824 -0.160082 0.078347 0.081736 11.139413 14.834646 -0.233158 -6.450387 6.807626 0.237132 11.775967 0.032017 60 N 3.940500 1.938020 15.419602 -0.285656 40.119023 0.53065144E+03 0.12895039E+05 9.812812 7.636073 0.116981 2.033764 0.997521 29.311497 81.105444 0.611689 0.412062 -1.085043 0.004037 0.003485 0.015567 0.016455 0.067175 -0.090026 0.038666 -0.137040 0.090308 -0.161180 0.078995 0.082185 11.223225 15.460245 -2.918265 5.706077 7.618691 -1.798662 10.590738 0.038938 61 N 6.656250 7.309104 19.916072 -0.290087 41.247227 0.56181212E+03 0.13855867E+05 10.016898 7.881727 0.075246 2.019388 0.997196 29.633303 82.750481 0.598936 0.414651 -1.082761 0.000000 -0.006881 -0.006874 0.009726 0.000000 0.000000 0.098493 0.164278 0.071356 -0.149888 0.070246 0.079642 11.263275 7.051725 0.000000 0.000000 17.055900 -5.460486 9.682198 0.033848 62 N 6.656250 11.725021 18.205220 -0.286925 41.885996 0.52291042E+03 0.12667293E+05 10.120220 7.593831 0.056766 2.016172 0.997131 29.241658 80.931097 0.611398 0.413548 -1.083471 -0.000000 0.010523 0.000221 0.010525 0.000000 -0.000000 0.100387 0.198454 0.113125 -0.167250 0.080373 0.086877 11.981914 6.871827 0.000000 0.000000 19.930825 -5.708919 9.143090 0.035844 63 N 2.218750 0.387604 12.984928 -0.290085 41.247205 0.56181176E+03 0.13855855E+05 10.016892 7.881723 0.075247 2.019388 0.997196 29.633298 82.750449 0.598937 0.414651 -1.082761 0.000000 -0.006882 0.006873 0.009727 0.000000 -0.000000 -0.098493 0.164278 0.071357 -0.149889 0.070246 0.079643 11.263267 7.051721 0.000000 0.000000 17.055887 5.460482 9.682193 0.033847 64 N 2.218750 4.803521 14.695780 -0.286924 41.885924 0.52290942E+03 0.12667262E+05 10.120205 7.593821 0.056769 2.016174 0.997131 29.241637 80.930993 0.611398 0.413548 -1.083471 0.000000 0.010523 -0.000220 0.010525 0.000000 0.000000 -0.100387 0.198455 0.113125 -0.167250 0.080373 0.086877 11.981894 6.871817 -0.000000 -0.000000 19.930789 5.708908 9.143075 0.035843 65 N 2.218750 6.533896 2.017928 -0.290086 41.247141 0.56181079E+03 0.13855823E+05 10.016878 7.881713 0.075247 2.019388 0.997196 29.633276 82.750332 0.598937 0.414651 -1.082762 -0.000000 0.006881 0.006874 0.009727 0.000000 0.000000 0.098493 0.164276 0.071356 -0.149888 0.070246 0.079643 11.263250 7.051713 0.000000 -0.000000 17.055866 -5.460471 9.682173 0.033848 66 N 2.218750 2.117979 3.728780 -0.286924 41.885909 0.52290920E+03 0.12667256E+05 10.120206 7.593821 0.056771 2.016175 0.997131 29.241623 80.930967 0.611398 0.413548 -1.083471 0.000000 -0.010522 -0.000220 0.010524 0.000000 -0.000000 0.100387 0.198455 0.113126 -0.167250 0.080373 0.086877 11.981895 6.871818 -0.000000 0.000000 19.930782 -5.708913 9.143086 0.035843 67 N 6.656250 13.455396 8.949072 -0.290085 41.247128 0.56181052E+03 0.13855815E+05 10.016874 7.881710 0.075246 2.019388 0.997196 29.633274 82.750311 0.598938 0.414651 -1.082762 -0.000000 0.006883 -0.006873 0.009727 -0.000000 -0.000000 -0.098494 0.164277 0.071355 -0.149889 0.070246 0.079643 11.263246 7.051710 0.000000 0.000000 17.055859 5.460468 9.682169 0.033848 68 N 6.656250 9.039479 7.238220 -0.286923 41.885922 0.52290934E+03 0.12667260E+05 10.120208 7.593822 0.056771 2.016175 0.997131 29.241627 80.930986 0.611398 0.413548 -1.083471 -0.000000 -0.010524 0.000220 0.010526 -0.000000 -0.000000 -0.100387 0.198456 0.113126 -0.167251 0.080374 0.086877 11.981898 6.871820 -0.000000 -0.000000 19.930789 5.708914 9.143087 0.035845 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.047870 The total net atomic charge of the unit cell is 0.000002 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= 224268 The rms potential error without charges in kcal/mol is= 2.88856 The rms potential error with partial charges in kcal/mol is= 0.41902 The RRMSE value at monopole order= 0.14506 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41578 The RRMSE value at monopole order with cloud penetration is= 0.14394 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32873 The RRMSE value at dipole order= 0.11380 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31645 The RRMSE value at dipole order with cloud penetration= 0.10955 ****************************************************** 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.