36 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.569200 0.000000 0.000000 }, { -0.078488 8.568841 0.000000 }, { -0.175308 -0.176921 14.618878 }] Cd 4.057492 4.207599 10.964158 0.386596 Cd 4.257912 4.184321 3.654719 0.386596 Cd -0.039244 4.284420 0.000000 0.918910 Cd 4.196946 -0.088460 7.309439 0.918910 H 0.672537 1.431625 13.896413 0.315887 H 7.463256 1.450275 13.835160 0.316454 H 8.473336 1.481524 0.781233 0.310753 H 6.802345 7.617838 8.031904 0.315887 H 6.845894 0.827233 8.093157 0.316454 H 6.999207 -0.006171 6.528206 0.310753 H 7.642867 6.960295 0.722465 0.315887 H 0.852148 6.941645 0.783718 0.316454 H -0.157932 6.910396 13.837645 0.310753 H 1.513059 0.774082 6.586974 0.315887 H 1.469510 7.564687 6.525721 0.316454 H 1.316197 8.398091 8.090672 0.310753 C 2.263505 4.197283 12.227230 -0.042873 C 4.073536 2.462701 9.627993 -0.046952 C 4.051376 6.001605 9.701087 -0.042873 C 5.802463 4.207537 12.300324 -0.046951 C 6.051899 4.194637 2.391648 -0.042873 C 4.241868 5.929219 4.990885 -0.046951 C 4.264028 2.390315 4.917791 -0.042873 C 2.512941 4.184383 2.318554 -0.046951 N 1.377347 4.226582 12.921626 -0.360509 N 1.652917 4.181250 1.586148 -0.356460 N 8.336711 1.757883 14.409828 -0.789054 N 4.013961 6.887458 9.006691 -0.360509 N 4.237123 6.789236 5.723291 -0.356460 N 6.546300 -0.049003 7.518489 -0.789054 N 6.938057 4.165338 1.697252 -0.360509 N 6.662487 4.210670 13.032730 -0.356460 N -0.021307 6.634037 0.209050 -0.789054 N 4.301443 1.504462 5.612187 -0.360509 N 4.078281 1.602684 8.895587 -0.356460 N 1.769104 8.440923 7.100389 -0.789054 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 4.057492 4.207599 10.964158 0.386596 285.387694 0.64404813E+04 0.27156845E+06 31.748393 24.558383 1.164378 1.962435 0.997846 96.631170 277.538166 0.413650 0.351166 -1.214755 -0.000159 0.000157 -0.000000 0.000223 -0.004723 0.003601 0.003634 0.000088 0.095583 -0.021147 -0.011207 0.032355 37.716195 35.542920 -0.242052 0.025323 35.538522 0.025550 42.067143 0.000007 2 Cd 4.257912 4.184321 3.654719 0.386596 285.387580 0.64404793E+04 0.27156834E+06 31.748383 24.558378 1.164379 1.962435 0.997846 96.631166 277.538124 0.413650 0.351166 -1.214755 0.000159 -0.000157 0.000000 0.000223 -0.004723 0.003601 0.003633 0.000088 0.095584 -0.021148 -0.011207 0.032355 37.716180 35.542935 -0.242052 0.025323 35.538475 0.025551 42.067129 0.000007 3 Cd -0.039244 4.284420 0.000000 0.918910 215.581568 0.47178100E+04 0.18194718E+06 26.234919 20.779862 1.197596 2.075184 0.998305 77.512567 205.112695 0.462727 0.343223 -1.235761 0.000000 -0.000000 -0.000000 0.000000 -0.000895 -0.000328 0.013987 -0.115776 -0.171014 -0.058358 -0.029391 0.087749 31.498181 37.917571 0.158527 0.187751 23.789606 0.243869 32.787366 0.000002 4 Cd 4.196946 -0.088460 7.309439 0.918910 215.581587 0.47178101E+04 0.18194719E+06 26.234920 20.779862 1.197596 2.075184 0.998305 77.512572 205.112713 0.462727 0.343223 -1.235761 0.000000 0.000000 0.000000 0.000000 0.000166 0.013990 -0.000200 0.115791 -0.171014 -0.058358 -0.029392 0.087750 31.498184 23.787886 0.029105 0.242140 37.919289 0.189981 32.787375 0.000002 5 H 0.672537 1.431625 13.896413 0.315887 1.286492 0.10478960E+02 0.10933120E+03 1.950594 1.891516 -1.557625 2.202033 0.997555 3.096313 8.745283 0.458508 1.280363 -0.713541 0.033508 0.012637 -0.016226 0.039316 -0.010491 -0.000580 0.003964 0.044276 0.035314 -0.030713 0.011800 0.018913 1.967207 2.297592 -0.153299 -0.396313 1.772606 0.082129 1.831423 0.000002 6 H 7.463256 1.450275 13.835160 0.316454 1.266513 0.10268401E+02 0.10657881E+03 1.930250 1.872412 -1.554988 2.204538 0.997487 3.070164 8.645401 0.460900 1.280358 -0.713630 -0.032002 0.012746 -0.018449 0.039076 0.010321 0.000182 0.004418 0.043097 0.037555 -0.030575 0.012674 0.017900 1.946558 2.230384 0.125193 0.424583 1.740254 0.081468 1.869037 0.000002 7 H 8.473336 1.481524 0.781233 0.310753 1.342717 0.11062133E+02 0.11708166E+03 2.001959 1.937647 -1.655470 2.149342 0.996845 3.225778 9.200231 0.454689 1.272746 -0.714040 -0.001564 0.011256 0.038829 0.040458 0.000949 0.000086 -0.013653 0.041851 0.054514 -0.033630 0.011857 0.021773 2.019672 1.649190 0.006205 -0.035168 1.920168 -0.312764 2.489659 0.000001 8 H 6.802345 7.617838 8.031904 0.315887 1.286493 0.10478977E+02 0.10933143E+03 1.950597 1.891518 -1.557624 2.202033 0.997555 3.096316 8.745297 0.458508 1.280363 -0.713540 -0.012329 -0.033622 0.016226 0.039316 -0.010894 0.003969 -0.000544 -0.043884 0.035314 -0.030713 0.011800 0.018912 1.967209 1.775460 -0.158081 0.085756 2.294743 -0.395545 1.831425 0.000002 9 H 6.845894 0.827233 8.093157 0.316454 1.266516 0.10268428E+02 0.10657918E+03 1.930253 1.872416 -1.554988 2.204538 0.997487 3.070168 8.645421 0.460899 1.280360 -0.713630 -0.013039 0.031884 0.018449 0.039076 0.009924 0.004416 0.000222 -0.043468 0.037555 -0.030575 0.012674 0.017900 1.946562 1.738005 0.120683 0.077575 2.232641 0.425313 1.869040 0.000002 10 H 6.999207 -0.006171 6.528206 0.310753 1.342717 0.11062131E+02 0.11708163E+03 2.001959 1.937648 -1.655469 2.149342 0.996845 3.225778 9.200234 0.454689 1.272747 -0.714040 -0.011270 0.001460 -0.038829 0.040458 0.000565 -0.013653 -0.000039 -0.041879 0.054514 -0.033630 0.011857 0.021773 2.019673 1.920032 0.008686 -0.312429 1.649326 -0.038031 2.489659 0.000001 11 H 7.642867 6.960295 0.722465 0.315887 1.286490 0.10478940E+02 0.10933093E+03 1.950591 1.891513 -1.557624 2.202033 0.997555 3.096311 8.745271 0.458509 1.280361 -0.713541 -0.033508 -0.012637 0.016226 0.039316 -0.010491 -0.000580 0.003964 0.044276 0.035314 -0.030713 0.011800 0.018913 1.967204 2.297588 -0.153298 -0.396312 1.772603 0.082129 1.831420 0.000002 12 H 0.852148 6.941645 0.783718 0.316454 1.266515 0.10268415E+02 0.10657897E+03 1.930249 1.872412 -1.554989 2.204537 0.997487 3.070167 8.645406 0.460901 1.280356 -0.713630 0.032002 -0.012746 0.018449 0.039076 0.010321 0.000182 0.004418 0.043097 0.037555 -0.030575 0.012674 0.017901 1.946558 2.230384 0.125193 0.424583 1.740254 0.081468 1.869037 0.000002 13 H -0.157932 6.910396 13.837645 0.310753 1.342716 0.11062120E+02 0.11708149E+03 2.001959 1.937647 -1.655469 2.149343 0.996845 3.225776 9.200228 0.454688 1.272748 -0.714040 0.001564 -0.011256 -0.038829 0.040458 0.000949 0.000086 -0.013653 0.041851 0.054514 -0.033630 0.011857 0.021773 2.019672 1.649190 0.006205 -0.035168 1.920168 -0.312764 2.489658 0.000001 14 H 1.513059 0.774082 6.586974 0.315887 1.286492 0.10478960E+02 0.10933120E+03 1.950594 1.891516 -1.557624 2.202033 0.997555 3.096314 8.745286 0.458508 1.280362 -0.713541 0.012329 0.033622 -0.016226 0.039316 -0.010894 0.003969 -0.000544 -0.043884 0.035314 -0.030713 0.011800 0.018912 1.967207 1.775458 -0.158081 0.085756 2.294740 -0.395544 1.831423 0.000002 15 H 1.469510 7.564687 6.525721 0.316454 1.266517 0.10268438E+02 0.10657931E+03 1.930254 1.872417 -1.554988 2.204538 0.997487 3.070169 8.645424 0.460899 1.280359 -0.713630 0.013039 -0.031884 -0.018449 0.039076 0.009924 0.004416 0.000222 -0.043468 0.037556 -0.030575 0.012674 0.017900 1.946563 1.738006 0.120683 0.077576 2.232642 0.425313 1.869041 0.000002 16 H 1.316197 8.398091 8.090672 0.310753 1.342717 0.11062138E+02 0.11708174E+03 2.001961 1.937649 -1.655469 2.149343 0.996845 3.225779 9.200242 0.454688 1.272748 -0.714040 0.011270 -0.001460 0.038829 0.040458 0.000565 -0.013653 -0.000039 -0.041878 0.054513 -0.033630 0.011857 0.021773 2.019674 1.920034 0.008686 -0.312430 1.649327 -0.038031 2.489661 0.000001 17 C 2.263505 4.197283 12.227230 -0.042873 42.847402 0.53690296E+03 0.13223679E+05 10.511957 7.854139 0.389840 2.056883 0.999876 30.942079 89.210502 0.577188 0.430856 -1.061775 -0.027034 0.006996 0.031500 0.042095 0.007015 0.116186 -0.005274 -0.120727 -0.032243 -0.151496 0.066082 0.085414 12.409013 17.082831 0.006795 -8.174626 6.733642 -0.014358 13.410567 0.000001 18 C 4.073536 2.462701 9.627993 -0.046952 43.399730 0.54363341E+03 0.13428828E+05 10.593906 7.898705 0.382484 2.052779 0.999881 31.078824 89.684410 0.576152 0.430365 -1.062267 -0.004873 -0.024248 -0.035228 0.043044 0.000326 0.000672 -0.118581 0.111408 -0.065020 -0.152419 0.066539 0.085881 12.515858 6.775730 -0.227460 -0.195483 16.894801 8.332291 13.877043 0.000000 19 C 4.051376 6.001605 9.701087 -0.042873 42.847419 0.53690312E+03 0.13223684E+05 10.511959 7.854140 0.389840 2.056884 0.999876 30.942077 89.210496 0.577188 0.430856 -1.061775 -0.007243 0.026968 -0.031500 0.042095 0.008119 -0.006338 0.116133 0.120450 -0.032243 -0.151496 0.066082 0.085413 12.409018 6.734387 -0.087996 0.060519 17.082099 -8.174418 13.410567 0.000001 20 C 5.802463 4.207537 12.300324 -0.046951 43.399658 0.54363242E+03 0.13428797E+05 10.593893 7.898697 0.382479 2.052778 0.999881 31.078805 89.684326 0.576153 0.430365 -1.062267 0.024203 0.005094 0.035228 0.043043 -0.000694 -0.118582 -0.000413 -0.111401 -0.065019 -0.152419 0.066539 0.085880 12.515841 16.898088 -0.134739 8.333718 6.772405 -0.119154 13.877029 0.000001 21 C 6.051899 4.194637 2.391648 -0.042873 42.847392 0.53690276E+03 0.13223672E+05 10.511953 7.854136 0.389839 2.056883 0.999876 30.942079 89.210488 0.577188 0.430856 -1.061775 0.027033 -0.006996 -0.031500 0.042095 0.007014 0.116186 -0.005274 -0.120726 -0.032243 -0.151496 0.066082 0.085413 12.409009 17.082827 0.006795 -8.174623 6.733640 -0.014357 13.410561 0.000001 22 C 4.241868 5.929219 4.990885 -0.046951 43.399693 0.54363303E+03 0.13428816E+05 10.593898 7.898700 0.382485 2.052779 0.999881 31.078817 89.684364 0.576153 0.430365 -1.062267 0.004873 0.024248 0.035228 0.043044 0.000326 0.000672 -0.118581 0.111408 -0.065019 -0.152419 0.066539 0.085881 12.515847 6.775725 -0.227460 -0.195483 16.894781 8.332281 13.877034 0.000000 23 C 4.264028 2.390315 4.917791 -0.042873 42.847372 0.53690251E+03 0.13223664E+05 10.511949 7.854133 0.389842 2.056884 0.999876 30.942064 89.210420 0.577188 0.430856 -1.061775 0.007243 -0.026968 0.031500 0.042095 0.008119 -0.006338 0.116133 0.120450 -0.032243 -0.151496 0.066083 0.085413 12.409004 6.734381 -0.087996 0.060519 17.082075 -8.174408 13.410556 0.000001 24 C 2.512941 4.184383 2.318554 -0.046951 43.399642 0.54363213E+03 0.13428788E+05 10.593888 7.898693 0.382480 2.052778 0.999881 31.078802 89.684300 0.576153 0.430365 -1.062267 -0.024203 -0.005094 -0.035228 0.043043 -0.000693 -0.118582 -0.000413 -0.111401 -0.065018 -0.152419 0.066539 0.085880 12.515835 16.898083 -0.134739 8.333714 6.772402 -0.119154 13.877021 0.000001 25 N 1.377347 4.226582 12.921626 -0.360509 45.699522 0.59521364E+03 0.14883767E+05 10.632541 8.036647 0.108452 2.012277 0.998884 30.801917 86.432089 0.601947 0.406919 -1.088553 0.015316 0.002784 -0.009806 0.018398 0.008135 0.108131 -0.001530 -0.124523 -0.026256 -0.144458 0.065631 0.078827 12.488581 16.764303 0.059450 -7.979569 6.948106 -0.068869 13.753334 0.000004 26 N 1.652917 4.181250 1.586148 -0.356460 46.070677 0.59728303E+03 0.14944019E+05 10.682040 8.045472 0.105108 2.012428 0.998828 30.739733 86.198108 0.602372 0.406400 -1.089225 0.015677 -0.002901 0.009167 0.018390 -0.002807 -0.108814 0.000418 -0.113117 -0.049947 -0.142413 0.064542 0.077870 12.573524 16.792915 -0.197234 8.105545 6.968644 -0.174166 13.959013 0.000003 27 N 8.336711 1.757883 14.409828 -0.789054 35.436935 0.67053357E+03 0.17083756E+05 8.242298 7.667892 0.562644 2.138557 0.997269 33.610212 91.813162 0.731106 0.328823 -1.160914 -0.002151 0.077278 0.004674 0.077449 -0.000324 0.000419 -0.022703 0.308117 0.301392 -0.205973 0.102037 0.103936 8.453157 8.509916 -0.038898 -0.003574 8.457732 -0.157064 8.391822 -0.000002 28 N 4.013961 6.887458 9.006691 -0.360509 45.699558 0.59521416E+03 0.14883783E+05 10.632547 8.036651 0.108451 2.012277 0.998884 30.801920 86.432107 0.601946 0.406919 -1.088553 -0.002644 -0.015341 0.009806 0.018398 0.009274 -0.002520 0.108112 0.124204 -0.026256 -0.144458 0.065632 0.078827 12.488590 6.947845 -0.030469 0.004225 16.764586 -7.979871 13.753339 0.000003 29 N 4.237123 6.789236 5.723291 -0.356460 46.070670 0.59728300E+03 0.14944018E+05 10.682039 8.045471 0.105108 2.012428 0.998828 30.739729 86.198092 0.602372 0.406400 -1.089225 0.003044 -0.015650 -0.009167 0.018390 -0.001771 0.001415 -0.108806 0.113202 -0.049947 -0.142413 0.064543 0.077870 12.573522 6.973082 -0.287185 -0.248403 16.788476 8.103607 13.959009 0.000003 30 N 6.546300 -0.049003 7.518489 -0.789054 35.436928 0.67053339E+03 0.17083751E+05 8.242297 7.667890 0.562645 2.138557 0.997269 33.610208 91.813156 0.731106 0.328823 -1.160914 -0.077294 0.001443 -0.004674 0.077449 -0.003146 -0.022706 0.000211 -0.308053 0.301391 -0.205972 0.102037 0.103936 8.453156 8.458444 -0.039371 -0.157028 8.509202 -0.005008 8.391821 -0.000002 31 N 6.938057 4.165338 1.697252 -0.360509 45.699536 0.59521380E+03 0.14883772E+05 10.632543 8.036648 0.108450 2.012276 0.998884 30.801922 86.432104 0.601947 0.406919 -1.088553 -0.015316 -0.002784 0.009806 0.018398 0.008134 0.108131 -0.001530 -0.124523 -0.026256 -0.144458 0.065632 0.078827 12.488584 16.764308 0.059449 -7.979571 6.948107 -0.068868 13.753337 0.000003 32 N 6.662487 4.210670 13.032730 -0.356460 46.070677 0.59728308E+03 0.14944021E+05 10.682040 8.045472 0.105109 2.012429 0.998828 30.739734 86.198114 0.602372 0.406400 -1.089225 -0.015677 0.002901 -0.009167 0.018390 -0.002808 -0.108814 0.000418 -0.113117 -0.049947 -0.142413 0.064542 0.077870 12.573524 16.792914 -0.197236 8.105544 6.968644 -0.174167 13.959013 0.000003 33 N -0.021307 6.634037 0.209050 -0.789054 35.436933 0.67053352E+03 0.17083754E+05 8.242298 7.667892 0.562644 2.138557 0.997269 33.610209 91.813143 0.731106 0.328823 -1.160914 0.002151 -0.077278 -0.004674 0.077449 -0.000324 0.000420 -0.022704 0.308118 0.301392 -0.205973 0.102037 0.103936 8.453156 8.509915 -0.038897 -0.003573 8.457731 -0.157065 8.391822 -0.000002 34 N 4.301443 1.504462 5.612187 -0.360509 45.699515 0.59521351E+03 0.14883762E+05 10.632538 8.036644 0.108452 2.012277 0.998884 30.801909 86.432045 0.601947 0.406919 -1.088553 0.002644 0.015341 -0.009806 0.018398 0.009274 -0.002520 0.108112 0.124205 -0.026256 -0.144459 0.065632 0.078827 12.488578 6.947839 -0.030469 0.004224 16.764565 -7.979863 13.753330 0.000003 35 N 4.078281 1.602684 8.895587 -0.356460 46.070693 0.59728320E+03 0.14944025E+05 10.682043 8.045473 0.105108 2.012429 0.998828 30.739734 86.198117 0.602372 0.406400 -1.089225 -0.003044 0.015650 0.009167 0.018390 -0.001771 0.001414 -0.108806 0.113202 -0.049947 -0.142413 0.064543 0.077870 12.573528 6.973083 -0.287185 -0.248403 16.788486 8.103613 13.959014 0.000003 36 N 1.769104 8.440923 7.100389 -0.789054 35.436932 0.67053349E+03 0.17083754E+05 8.242298 7.667891 0.562645 2.138557 0.997269 33.610210 91.813166 0.731106 0.328823 -1.160914 0.077294 -0.001443 0.004674 0.077449 -0.003146 -0.022706 0.000212 -0.308053 0.301392 -0.205972 0.102037 0.103936 8.453157 8.458446 -0.039369 -0.157028 8.509202 -0.005007 8.391822 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000060 The total net atomic charge of the unit cell is -0.000001 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= 55026 The rms potential error without charges in kcal/mol is= 5.49139 The rms potential error with partial charges in kcal/mol is= 0.64653 The RRMSE value at monopole order= 0.11774 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62113 The RRMSE value at monopole order with cloud penetration is= 0.11311 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22417 The RRMSE value at dipole order= 0.04082 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20622 The RRMSE value at dipole order with cloud penetration= 0.03755 ****************************************************** 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.