34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.775000 0.000000 0.000000 }, { -4.387500 7.599373 0.000000 }, { 0.000000 0.000000 20.546000 }] Cd 0.000000 0.000000 0.000000 0.992090 Cd 0.000000 0.000000 10.273000 0.992185 Cd 4.387500 2.533175 18.211974 0.550857 Cd 0.000000 5.066198 7.938974 0.550955 Cd 0.000000 5.066198 2.334026 0.550813 Cd 4.387500 2.533175 12.607026 0.550972 C 4.387500 2.533175 15.923150 -0.167787 C 0.000000 5.066198 5.650150 -0.167503 C 0.000000 5.066198 4.622850 -0.167791 C 4.387500 2.533175 14.895850 -0.167308 C 6.208312 1.481878 18.873556 -0.006552 C 2.566688 1.481878 18.873556 -0.006604 C 4.387500 4.635618 18.873556 -0.004049 C -1.820812 6.117495 8.600556 -0.006476 C 1.820813 6.117495 8.600556 -0.006526 C 0.000000 2.963755 8.600556 -0.003975 C 1.820813 6.117495 1.672444 -0.006631 C -1.820812 6.117495 1.672444 -0.006580 C 0.000000 2.963755 1.672444 -0.004072 C 2.566688 1.481878 11.945444 -0.006499 C 6.208312 1.481878 11.945444 -0.006449 C 4.387500 4.635618 11.945444 -0.003952 N 7.161277 0.931683 19.208455 -0.287897 N 1.613722 0.931683 19.208455 -0.288011 N 4.387500 5.736007 19.208455 -0.286354 N -2.773778 6.667690 8.935455 -0.287913 N 2.773778 6.667690 8.935455 -0.288028 N 0.000000 1.863366 8.935455 -0.286367 N 2.773778 6.667690 1.337545 -0.288019 N -2.773778 6.667690 1.337545 -0.287905 N 0.000000 1.863366 1.337545 -0.286364 N 1.613722 0.931683 11.610545 -0.288011 N 7.161277 0.931683 11.610545 -0.287897 N 4.387500 5.736007 11.610545 -0.286351 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 0.000000 0.000000 0.000000 0.992090 236.907214 0.45373356E+04 0.17342300E+06 27.765922 20.379638 1.154216 2.069292 0.997796 76.696777 202.555879 0.466850 0.343260 -1.234772 0.000000 0.000000 -0.000004 0.000004 0.000001 -0.000015 0.000661 -0.001327 -0.063905 -0.021315 0.009987 0.011328 34.578521 38.244219 0.000397 -0.000389 38.216918 -0.013285 27.274426 0.072900 2 Cd 0.000000 0.000000 10.273000 0.992185 236.894469 0.45370265E+04 0.17340802E+06 27.764884 20.378864 1.154227 2.069311 0.997795 76.694728 202.547795 0.466862 0.343257 -1.234776 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000015 -0.000660 -0.001330 -0.063890 -0.021310 0.009983 0.011327 34.577236 38.242643 0.000402 0.000394 38.215490 0.013287 27.273575 0.072915 3 Cd 4.387500 2.533175 18.211974 0.550857 242.457993 0.55043280E+04 0.22251630E+06 28.553869 22.662172 1.207426 2.005609 0.997940 90.169472 251.206176 0.433031 0.349889 -1.219367 -0.000086 -0.001246 -0.014253 0.014308 -0.000170 -0.000093 -0.001422 -0.007663 0.267872 -0.048481 -0.040826 0.089306 33.279044 33.434063 0.000158 -0.000085 33.424372 -0.002844 32.978695 0.141238 4 Cd 0.000000 5.066198 7.938974 0.550955 242.455675 0.55043135E+04 0.22251578E+06 28.553920 22.662334 1.207246 2.005566 0.997940 90.168546 251.204417 0.433023 0.349895 -1.219360 0.000086 0.001245 -0.014253 0.014308 -0.000170 0.000094 0.001423 -0.007667 0.268005 -0.048505 -0.040846 0.089350 33.279033 33.434059 0.000148 0.000079 33.424668 0.002741 32.978373 0.141314 5 Cd 0.000000 5.066198 2.334026 0.550813 242.457845 0.55043311E+04 0.22251634E+06 28.553780 22.662121 1.207483 2.005622 0.997940 90.169825 251.206698 0.433033 0.349887 -1.219369 0.000086 0.001246 0.014249 0.014304 -0.000170 -0.000094 -0.001420 -0.007661 0.267904 -0.048485 -0.040832 0.089317 33.278930 33.434079 0.000147 -0.000079 33.424290 -0.002868 32.978422 0.141236 6 Cd 4.387500 2.533175 12.607026 0.550972 242.460183 0.55044675E+04 0.22252377E+06 28.554395 22.662761 1.207154 2.005538 0.997940 90.169191 251.207991 0.433015 0.349898 -1.219356 -0.000086 -0.001244 0.014242 0.014297 -0.000170 0.000093 0.001423 -0.007665 0.267960 -0.048496 -0.040839 0.089336 33.279545 33.434646 0.000156 0.000084 33.425343 0.002720 32.978644 0.141319 7 C 4.387500 2.533175 15.923150 -0.167787 41.138402 0.51699180E+03 0.12695896E+05 10.428492 7.863905 0.151987 1.982707 0.999433 31.971665 94.021075 0.556035 0.448564 -1.044320 0.000019 0.000803 0.113499 0.113502 0.000665 0.000011 0.000742 0.000830 -0.251023 -0.083679 0.041056 0.042622 12.236867 6.740373 -0.000000 -0.000007 6.740376 -0.000236 23.229853 0.315222 8 C 0.000000 5.066198 5.650150 -0.167503 41.127717 0.51682894E+03 0.12690872E+05 10.426628 7.862602 0.152256 1.982831 0.999434 31.966983 94.002914 0.556089 0.448556 -1.044326 -0.000019 -0.000805 0.113525 0.113527 0.000663 -0.000011 -0.000744 0.000823 -0.250845 -0.083619 0.041031 0.042589 12.234571 6.739311 -0.000000 0.000006 6.739314 0.000206 23.225088 0.315292 9 C 0.000000 5.066198 4.622850 -0.167791 41.135252 0.51694434E+03 0.12694395E+05 10.427763 7.863394 0.152203 1.982785 0.999433 31.970696 94.015898 0.556071 0.448547 -1.044333 -0.000019 -0.000805 -0.113495 0.113498 0.000662 0.000012 0.000742 0.000826 -0.251007 -0.083673 0.041057 0.042616 12.235968 6.739959 -0.000000 -0.000006 6.739961 -0.000238 23.227985 0.315196 10 C 4.387500 2.533175 14.895850 -0.167308 41.122720 0.51675393E+03 0.12688553E+05 10.425714 7.861966 0.152380 1.982891 0.999434 31.964751 93.994152 0.556119 0.448549 -1.044332 0.000019 0.000804 -0.113518 0.113520 0.000664 -0.000011 -0.000744 0.000829 -0.250806 -0.083607 0.041021 0.042585 12.233447 6.738788 -0.000000 0.000006 6.738791 0.000204 23.222763 0.315311 11 C 6.208312 1.481878 18.873556 -0.006552 39.302866 0.50016230E+03 0.12055517E+05 9.853128 7.512398 0.632166 2.151030 0.999936 29.538155 83.186661 0.600556 0.423134 -1.070734 0.038258 -0.022618 0.000972 0.044454 0.091446 -0.067744 0.039328 -0.103953 0.189941 -0.163853 0.073528 0.090325 11.452911 16.389597 -5.722864 4.147627 9.780276 -2.394408 8.188861 0.028339 12 C 2.566688 1.481878 18.873556 -0.006604 39.304649 0.50018776E+03 0.12056283E+05 9.853371 7.512553 0.632213 2.151028 0.999936 29.539120 83.189894 0.600554 0.423129 -1.070737 -0.038254 -0.022618 0.000931 0.044450 -0.091427 0.067748 0.039324 -0.103992 0.189906 -0.163844 0.073527 0.090316 11.453216 16.390034 5.723047 -4.147768 9.780538 -2.394497 8.189075 0.028795 13 C 4.387500 4.635618 18.873556 -0.004049 39.235070 0.49915634E+03 0.12025496E+05 9.844932 7.507028 0.630950 2.151239 0.999934 29.499186 83.063299 0.600494 0.423380 -1.070553 -0.000033 0.043148 0.000677 0.043153 0.000046 -0.000002 -0.077766 0.209445 0.190378 -0.163140 0.072993 0.090147 11.442725 6.471471 0.000019 0.000008 19.674987 4.783703 8.181716 0.032318 14 C -1.820812 6.117495 8.600556 -0.006476 39.300738 0.50013121E+03 0.12054571E+05 9.852742 7.512134 0.632212 2.151052 0.999936 29.537321 83.183442 0.600571 0.423130 -1.070737 -0.038253 0.022614 0.000982 0.044449 0.091442 0.067748 -0.039331 -0.103948 0.189921 -0.163849 0.073527 0.090322 11.452434 16.388866 -5.722581 -4.147392 9.779897 2.394275 8.188540 0.028346 15 C 1.820813 6.117495 8.600556 -0.006526 39.302392 0.50015470E+03 0.12055279E+05 9.852962 7.512274 0.632261 2.151051 0.999936 29.538260 83.186570 0.600570 0.423126 -1.070740 0.038249 0.022614 0.000941 0.044444 -0.091423 -0.067752 -0.039327 -0.103987 0.189884 -0.163840 0.073526 0.090314 11.452710 16.389254 5.722748 4.147520 9.780139 2.394358 8.188737 0.028804 16 C 0.000000 2.963755 8.600556 -0.003975 39.234860 0.49915331E+03 0.12025425E+05 9.844972 7.507059 0.630910 2.151229 0.999934 29.498922 83.063017 0.600486 0.423386 -1.070548 0.000033 -0.043141 0.000687 0.043146 0.000046 0.000002 0.077772 0.209439 0.190363 -0.163139 0.072992 0.090147 11.442771 6.471497 0.000017 -0.000007 19.675071 -4.783704 8.181746 0.032326 17 C 1.820813 6.117495 1.672444 -0.006631 39.305000 0.50019292E+03 0.12056441E+05 9.853440 7.512602 0.632211 2.151028 0.999936 29.539262 83.190465 0.600551 0.423131 -1.070736 0.038259 0.022621 -0.000938 0.044456 -0.091432 0.067751 0.039326 -0.103997 0.189915 -0.163851 0.073531 0.090321 11.453299 16.390164 5.723095 -4.147798 9.780606 -2.394513 8.189128 0.028786 18 C -1.820812 6.117495 1.672444 -0.006580 39.303322 0.50016905E+03 0.12055722E+05 9.853215 7.512458 0.632163 2.151029 0.999936 29.538315 83.187305 0.600553 0.423135 -1.070734 -0.038264 0.022621 -0.000978 0.044461 0.091451 -0.067746 0.039330 -0.103958 0.189949 -0.163860 0.073532 0.090328 11.453018 16.389767 -5.722926 4.147667 9.780359 -2.394428 8.188927 0.028335 19 C 0.000000 2.963755 1.672444 -0.004072 39.234758 0.49915174E+03 0.12025350E+05 9.844855 7.506975 0.630977 2.151249 0.999934 29.499122 83.062839 0.600499 0.423378 -1.070555 0.000033 -0.043153 -0.000684 0.043158 0.000046 -0.000002 -0.077769 0.209452 0.190382 -0.163146 0.072996 0.090150 11.442629 6.471426 0.000017 0.000007 19.674814 4.783642 8.181647 0.032315 20 C 2.566688 1.481878 11.945444 -0.006499 39.302046 0.50014977E+03 0.12055133E+05 9.852915 7.512244 0.632241 2.151047 0.999936 29.538067 83.185980 0.600570 0.423127 -1.070739 -0.038241 -0.022609 -0.000937 0.044434 -0.091420 -0.067749 -0.039326 -0.103983 0.189872 -0.163833 0.073524 0.090309 11.452648 16.389161 5.722712 4.147478 9.780093 2.394335 8.188691 0.028810 21 C 6.208312 1.481878 11.945444 -0.006449 39.300307 0.50012498E+03 0.12054386E+05 9.852680 7.512094 0.632194 2.151048 0.999936 29.537119 83.182813 0.600572 0.423131 -1.070737 0.038245 -0.022610 -0.000978 0.044439 0.091439 0.067745 -0.039330 -0.103946 0.189907 -0.163842 0.073526 0.090317 11.452353 16.388738 -5.722535 -4.147341 9.779839 2.394249 8.188483 0.028354 22 C 4.387500 4.635618 11.945444 -0.003952 39.235056 0.49915633E+03 0.12025527E+05 9.845048 7.507114 0.630866 2.151217 0.999934 29.498893 83.063277 0.600479 0.423390 -1.070545 -0.000033 0.043132 -0.000683 0.043137 0.000046 0.000001 0.077769 0.209434 0.190352 -0.163134 0.072992 0.090143 11.442859 6.471543 0.000019 -0.000008 19.675234 -4.783735 8.181802 0.032336 23 N 7.161277 0.931683 19.208455 -0.287897 43.267600 0.56765171E+03 0.14020814E+05 10.310304 7.879465 0.028699 2.002517 0.997107 29.711256 82.734652 0.604605 0.410150 -1.086905 0.005186 -0.001912 -0.022777 0.023438 0.080878 -0.058085 0.033795 -0.091292 0.166688 -0.143354 0.065088 0.078266 11.989764 16.733958 -5.582730 4.417712 10.286332 -2.550463 8.949000 0.030079 24 N 1.613722 0.931683 19.208455 -0.288011 43.272055 0.56772008E+03 0.14022928E+05 10.310944 7.879900 0.028628 2.002466 0.997107 29.713219 82.741423 0.604593 0.410146 -1.086908 -0.005152 -0.001976 -0.022808 0.023466 -0.080838 0.058127 0.033789 -0.091379 0.166676 -0.143361 0.065077 0.078284 11.990556 16.735094 5.583171 -4.418084 10.286998 -2.550682 8.949576 0.029957 25 N 4.387500 5.736007 19.208455 -0.286354 43.161085 0.56605127E+03 0.13970621E+05 10.292100 7.867098 0.031601 2.004007 0.997109 29.670642 82.574638 0.605259 0.410020 -1.087054 0.000072 0.006196 -0.022025 0.022880 0.000066 0.000001 -0.066744 0.185252 0.167349 -0.142935 0.064734 0.078201 11.967253 7.052027 0.000019 0.000004 19.917109 5.088841 8.932622 0.031392 26 N -2.773778 6.667690 8.935455 -0.287913 43.269110 0.56767667E+03 0.14021601E+05 10.310616 7.879697 0.028650 2.002499 0.997106 29.711661 82.736590 0.604589 0.410156 -1.086900 -0.005196 0.001916 -0.022771 0.023435 0.080877 0.058088 -0.033797 -0.091291 0.166675 -0.143353 0.065088 0.078265 11.990137 16.734486 -5.582930 -4.417872 10.286648 2.550556 8.949277 0.030089 27 N 2.773778 6.667690 8.935455 -0.288028 43.273580 0.56774524E+03 0.14023722E+05 10.311260 7.880135 0.028577 2.002447 0.997106 29.713652 82.743472 0.604576 0.410152 -1.086903 0.005162 0.001981 -0.022803 0.023463 -0.080837 -0.058131 -0.033791 -0.091377 0.166664 -0.143361 0.065077 0.078284 11.990933 16.735622 5.583374 4.418246 10.287320 2.550777 8.949857 0.029968 28 N 0.000000 1.863366 8.935455 -0.286367 43.161798 0.56606287E+03 0.13970988E+05 10.292249 7.867205 0.031597 2.004006 0.997109 29.670836 82.575605 0.605252 0.410022 -1.087051 -0.000071 -0.006207 -0.022020 0.022878 0.000066 -0.000001 0.066749 0.185250 0.167340 -0.142936 0.064735 0.078201 11.967438 7.052115 0.000018 -0.000003 19.917438 -5.088937 8.932760 0.031401 29 N 2.773778 6.667690 1.337545 -0.288019 43.271817 0.56771609E+03 0.14022803E+05 10.310898 7.879866 0.028625 2.002466 0.997107 29.713160 82.741142 0.604595 0.410145 -1.086909 0.005143 0.001972 0.022806 0.023461 -0.080841 0.058128 0.033789 -0.091382 0.166682 -0.143365 0.065079 0.078286 11.990500 16.735012 5.583140 -4.418057 10.286951 -2.550665 8.949536 0.029956 30 N -2.773778 6.667690 1.337545 -0.287905 43.267435 0.56764889E+03 0.14020725E+05 10.310270 7.879440 0.028695 2.002516 0.997107 29.711197 82.734385 0.604607 0.410149 -1.086906 -0.005178 0.001907 0.022774 0.023433 0.080881 -0.058086 0.033795 -0.091296 0.166693 -0.143358 0.065090 0.078268 11.989724 16.733906 -5.582708 4.417692 10.286297 -2.550450 8.948971 0.030077 31 N 0.000000 1.863366 1.337545 -0.286364 43.161333 0.56605526E+03 0.13970746E+05 10.292148 7.867134 0.031576 2.003998 0.997109 29.670720 82.574970 0.605257 0.410020 -1.087053 -0.000072 -0.006188 0.022023 0.022876 0.000066 0.000001 -0.066745 0.185256 0.167353 -0.142938 0.064736 0.078202 11.967309 7.052057 0.000017 0.000003 19.917207 5.088865 8.932662 0.031391 32 N 1.613722 0.931683 11.610545 -0.288011 43.273417 0.56774307E+03 0.14023654E+05 10.311235 7.880119 0.028591 2.002453 0.997106 29.713569 82.743180 0.604577 0.410152 -1.086903 -0.005168 -0.001984 0.022802 0.023464 -0.080835 -0.058130 -0.033791 -0.091373 0.166658 -0.143357 0.065075 0.078282 11.990901 16.735573 5.583356 4.418228 10.287293 2.550767 8.949837 0.029969 33 N 7.161277 0.931683 11.610545 -0.287897 43.268909 0.56767385E+03 0.14021514E+05 10.310587 7.879679 0.028664 2.002504 0.997106 29.711583 82.736332 0.604590 0.410156 -1.086900 0.005203 -0.001920 0.022770 0.023436 0.080874 0.058087 -0.033797 -0.091287 0.166669 -0.143350 0.065087 0.078263 11.990099 16.734424 -5.582910 -4.417852 10.286620 2.550547 8.949254 0.030088 34 N 4.387500 5.736007 11.610545 -0.286351 43.161320 0.56605546E+03 0.13970757E+05 10.292164 7.867143 0.031625 2.004016 0.997109 29.670668 82.574939 0.605256 0.410021 -1.087052 0.000071 0.006214 0.022019 0.022879 0.000066 -0.000002 0.066748 0.185245 0.167335 -0.142932 0.064733 0.078199 11.967334 7.052060 0.000019 -0.000004 19.917252 -5.088882 8.932690 0.031401 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.695579 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= 153810 The rms potential error without charges in kcal/mol is= 3.21946 The rms potential error with partial charges in kcal/mol is= 0.58653 The RRMSE value at monopole order= 0.18218 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58911 The RRMSE value at monopole order with cloud penetration is= 0.18298 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22255 The RRMSE value at dipole order= 0.06913 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20777 The RRMSE value at dipole order with cloud penetration= 0.06453 ****************************************************** 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.