68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.946000 0.000000 0.000000 }, { 1.343070 12.554564 0.000000 }, { -1.343070 -1.491381 12.465668 }] Ni 6.653516 3.951172 0.660057 0.887593 Ni 3.765484 0.186016 4.001604 0.887630 Ni 0.292484 7.112011 11.805611 0.887575 Ni 3.180516 10.877167 8.464064 0.887589 H 2.849079 4.491004 6.839912 0.303924 H 0.623921 6.257984 5.271731 0.303924 H 4.096921 6.572179 5.625756 0.303926 H 6.322079 4.805199 7.193937 0.303927 C 2.899006 5.745943 8.313354 0.570050 C 2.101953 3.528249 8.349504 0.593338 C 1.826490 4.887024 10.140821 0.608189 C 3.673110 7.859482 8.108917 0.523112 C 1.548458 1.313271 8.142574 0.526661 C 0.684072 4.184080 11.965795 0.510232 C 0.573994 7.571916 6.692817 0.570051 C 1.371047 7.871255 4.495120 0.593338 C 1.646510 9.488476 6.057068 0.608190 C 6.745890 7.117856 8.767104 0.523108 C 1.924542 7.928912 2.271245 0.526651 C 2.788928 11.384031 5.575893 0.510242 C 4.046994 5.317240 4.152314 0.570052 C 4.844047 7.534934 4.116164 0.593339 C 5.119510 6.176159 2.324847 0.608192 C 3.272890 3.203701 4.356751 0.523122 C 5.397542 9.749912 4.323094 0.526672 C 6.261928 6.879103 0.499873 0.510231 C 6.372006 3.491267 5.772851 0.570052 C 5.574953 3.191928 7.970548 0.593339 C 5.299490 1.574707 6.408600 0.608192 C 0.200110 3.945327 3.698564 0.523117 C 5.021458 3.134271 10.194423 0.526668 C 4.157072 -0.320848 6.889775 0.510239 N 2.655063 4.573272 7.673865 -0.450127 N 2.483806 5.885896 9.588592 -0.539297 N 1.663010 3.736691 9.534989 -0.539273 N 3.536865 6.666663 7.585359 -0.470150 N 3.827609 8.954358 8.454216 -0.552386 N 1.969038 2.431263 7.591592 -0.459212 N 1.196212 0.263704 8.467928 -0.573769 N 1.259260 5.188370 11.326306 -0.450326 N 1.467748 4.921877 0.153328 -0.488595 N 0.817937 7.076260 5.452483 -0.450127 N 0.989194 8.821499 6.983267 -0.539302 N 1.809990 9.023584 4.842912 -0.539275 N 6.882135 6.739702 7.520538 -0.470153 N 6.591391 7.330647 9.895247 -0.552389 N 1.503962 7.249022 3.315868 -0.459212 N 2.276788 8.376642 1.267758 -0.573772 N 2.213740 10.629769 6.497106 -0.450332 N 2.005252 -0.432437 4.905240 -0.488596 N 4.290937 6.489911 4.791803 -0.450122 N 4.462194 5.177287 2.877076 -0.539298 N 5.282990 7.326492 2.930679 -0.539262 N 3.409135 4.396520 4.880309 -0.470144 N 3.118391 2.108825 4.011452 -0.552389 N 4.976962 8.631920 4.874076 -0.459198 N 5.749788 10.799479 3.997740 -0.573767 N 5.686740 5.874813 1.139362 -0.450331 N 5.478252 6.141306 12.312340 -0.488582 N 6.128063 3.986923 7.013185 -0.450122 N 5.956806 2.241684 5.482401 -0.539298 N 5.136010 2.039599 7.622756 -0.539262 N 0.063865 4.323481 4.945130 -0.470143 N 0.354609 3.732536 2.570421 -0.552383 N 5.442038 3.814161 9.149800 -0.459196 N 4.669212 2.686541 11.197910 -0.573761 N 4.732260 0.433414 5.968562 -0.450332 N 4.940748 11.495620 7.560428 -0.488578 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 Ni 6.653516 3.951172 0.660057 0.887593 111.333544 0.20260485E+04 0.65014784E+05 17.648071 13.757426 0.478866 2.033564 0.997053 44.873460 118.483488 0.544864 0.350313 -1.196147 -0.013980 -0.105839 -0.001531 0.106770 0.017048 -0.033728 -0.000096 0.024902 -0.276313 -0.099404 0.026577 0.072827 21.724470 14.121711 -0.209547 1.042785 12.498288 -2.143888 38.553410 1.758473 2 Ni 3.765484 0.186016 4.001604 0.887630 111.329720 0.20259656E+04 0.65011422E+05 17.647648 13.757120 0.478888 2.033578 0.997053 44.872785 118.480841 0.544872 0.350311 -1.196149 0.013979 0.011051 -0.105270 0.106767 0.035529 -0.012926 -0.014909 0.148784 0.095435 -0.099399 0.026577 0.072822 21.723916 14.121402 -1.060282 0.084181 38.690397 0.989807 12.359949 1.758527 3 Ni 0.292484 7.112011 11.805611 0.887575 111.332708 0.20260365E+04 0.65014274E+05 17.647945 13.757356 0.478894 2.033573 0.997053 44.873473 118.483223 0.544867 0.350311 -1.196149 0.013985 0.105848 0.001531 0.106779 0.017055 -0.033733 -0.000094 0.024888 -0.276318 -0.099408 0.026579 0.072830 21.724275 14.121607 -0.209548 1.042776 12.498223 -2.143854 38.552994 1.758445 4 Ni 3.180516 10.877167 8.464064 0.887589 111.332016 0.20260203E+04 0.65013632E+05 17.647895 13.757318 0.478880 2.033570 0.997053 44.873249 118.482587 0.544867 0.350312 -1.196148 -0.013987 -0.011055 0.105277 0.106776 0.035505 -0.012926 -0.014934 0.148822 0.095430 -0.099410 0.026579 0.072831 21.724213 14.121584 -1.060275 0.084188 38.690929 0.989828 12.360125 1.758467 5 H 2.849079 4.491004 6.839912 0.303924 0.526161 0.33080190E+01 0.27115421E+02 1.253831 1.203842 -1.223424 2.384234 0.998741 2.998431 8.751910 0.454836 1.642868 -0.639648 0.001425 -0.004382 -0.011654 0.012532 0.004704 0.002170 0.001483 -0.015429 -0.031193 -0.010959 -0.003441 0.014399 1.284086 1.139287 0.011818 -0.170471 1.116061 0.007156 1.596911 0.000133 6 H 0.623921 6.257984 5.271731 0.303924 0.526159 0.33080065E+01 0.27115297E+02 1.253830 1.203841 -1.223428 2.384233 0.998741 2.998426 8.751897 0.454836 1.642870 -0.639648 -0.001425 -0.011051 -0.005735 0.012532 -0.001595 -0.004929 -0.001308 0.007903 0.038803 -0.010959 -0.003441 0.014399 1.284085 1.139286 0.170668 0.008516 1.588436 0.063670 1.124533 0.000133 7 H 4.096921 6.572179 5.625756 0.303926 0.526160 0.33080156E+01 0.27115378E+02 1.253829 1.203840 -1.223419 2.384236 0.998741 2.998425 8.751882 0.454838 1.642864 -0.639649 -0.001426 0.004382 0.011654 0.012532 0.004704 0.002170 0.001483 -0.015429 -0.031194 -0.010959 -0.003440 0.014399 1.284084 1.139285 0.011818 -0.170470 1.116059 0.007156 1.596908 0.000133 8 H 6.322079 4.805199 7.193937 0.303927 0.526158 0.33080010E+01 0.27115228E+02 1.253827 1.203838 -1.223416 2.384238 0.998741 2.998417 8.751854 0.454838 1.642864 -0.639649 0.001426 0.011051 0.005736 0.012532 -0.001596 -0.004929 -0.001308 0.007903 0.038803 -0.010959 -0.003440 0.014399 1.284081 1.139283 0.170667 0.008516 1.588431 0.063670 1.124530 0.000133 9 C 2.899006 5.745943 8.313354 0.570050 25.247560 0.27094688E+03 0.57633275E+04 8.142841 5.932104 -0.191041 1.983803 0.999563 23.332663 67.697795 0.591224 0.487040 -1.004937 0.014928 -0.005814 -0.016882 0.023273 -0.004620 0.015846 0.008939 0.002996 -0.026617 -0.022856 0.006756 0.016100 10.118984 7.415461 3.805437 -2.915253 13.244643 -2.336894 9.696848 -0.001105 10 C 2.101953 3.528249 8.349504 0.593338 23.498135 0.25045418E+03 0.52375001E+04 7.817348 5.756934 -0.240486 1.980092 0.999664 22.858273 66.328315 0.590235 0.496233 -0.997616 0.007547 0.006610 -0.020053 0.022422 -0.005958 0.015567 -0.019018 0.025434 -0.033605 -0.029648 -0.000542 0.030189 9.437863 5.939778 1.731300 -1.238139 13.411376 2.639632 8.962437 0.000011 11 C 1.826490 4.887024 10.140821 0.608189 25.119298 0.24693696E+03 0.51676478E+04 8.264867 5.752868 -0.487583 1.899989 0.999094 23.150476 68.140113 0.582352 0.502590 -0.990226 0.002296 -0.001812 0.029249 0.029395 -0.032236 0.046840 -0.018744 0.075937 -0.009759 -0.048288 -0.033173 0.081461 10.545382 8.161822 0.907787 -5.633561 7.474057 0.447035 16.000268 0.000379 12 C 3.673110 7.859482 8.108917 0.523112 30.811744 0.29239289E+03 0.63511418E+04 9.255467 6.355252 -0.315110 1.941984 0.997644 24.159062 71.274417 0.544366 0.518000 -0.987694 0.025737 -0.057830 -0.028655 0.069482 -0.002214 0.003750 -0.053125 0.125853 0.113748 -0.102052 0.042769 0.059283 11.250113 6.662825 2.832628 0.410273 21.594166 1.029219 5.493349 0.002576 13 C 1.548458 1.313271 8.142574 0.526661 30.123471 0.28329236E+03 0.60847758E+04 9.068979 6.209579 -0.105429 2.019661 0.997399 23.508031 68.221461 0.558696 0.510412 -0.994643 0.005494 0.038444 -0.039856 0.055647 -0.034726 0.016328 0.055908 0.127772 0.141919 -0.116992 0.048868 0.068125 11.131942 6.441370 2.954866 -0.062010 22.085752 -0.468934 4.868704 0.006285 14 C 0.684072 4.184080 11.965795 0.510232 28.425586 0.28445143E+03 0.61209614E+04 8.733977 6.223535 -0.102222 2.016149 0.998906 23.688767 68.995234 0.557439 0.510620 -0.993721 0.050778 0.051274 -0.013647 0.073442 -0.054492 0.038676 0.055558 0.069456 0.039278 -0.108516 0.046865 0.061651 10.407693 9.820253 3.124308 -5.957993 7.238937 -4.280377 14.163889 -0.002014 15 C 0.573994 7.571916 6.692817 0.570051 25.247554 0.27094663E+03 0.57633218E+04 8.142844 5.932103 -0.191045 1.983801 0.999563 23.332672 67.697856 0.591224 0.487040 -1.004937 -0.014928 -0.016072 -0.007779 0.023273 -0.016282 0.002706 0.007294 0.016748 0.014641 -0.022856 0.006757 0.016099 10.118990 7.415468 3.346673 -3.432186 10.298201 -2.689412 12.643302 -0.001105 16 C 1.371047 7.871255 4.495120 0.593338 23.498074 0.25045350E+03 0.52374816E+04 7.817331 5.756924 -0.240428 1.980112 0.999665 22.858225 66.328117 0.590236 0.496232 -0.997616 -0.007547 -0.020695 0.004183 0.022422 -0.016164 0.004066 -0.018962 0.024974 -0.034973 -0.029646 -0.000542 0.030188 9.437841 5.939765 1.435035 -1.571950 8.402516 2.040381 13.971242 0.000012 17 C 1.646510 9.488476 6.057068 0.608190 25.119357 0.24693735E+03 0.51676598E+04 8.264886 5.752876 -0.487590 1.899985 0.999094 23.150540 68.140406 0.582350 0.502591 -0.990226 -0.002295 0.029256 0.001676 0.029393 -0.050337 0.026444 -0.014312 0.038894 -0.120891 -0.048289 -0.033172 0.081460 10.545414 8.161849 5.701536 -0.232139 15.774551 1.440089 7.699842 0.000378 18 C 6.745890 7.117856 8.767104 0.523108 30.811765 0.29239307E+03 0.63511467E+04 9.255469 6.355253 -0.315109 1.941984 0.997644 24.159080 71.274478 0.544366 0.518000 -0.987694 -0.025738 -0.021583 -0.060825 0.069483 -0.003985 0.001752 -0.037495 -0.004789 -0.278178 -0.102052 0.042770 0.059282 11.250114 6.662827 -0.070873 -2.861312 5.477766 -0.898938 21.609750 0.002576 19 C 1.924542 7.928912 2.271245 0.526651 30.123344 0.28329102E+03 0.60847378E+04 9.068952 6.209563 -0.105424 2.019664 0.997399 23.507932 68.221048 0.558697 0.510412 -0.994643 -0.005493 -0.044142 0.033437 0.055648 -0.020338 0.032539 0.070235 0.008018 -0.217348 -0.116993 0.048868 0.068125 11.131909 6.441349 0.412585 -2.926568 5.222273 -2.486460 21.732103 0.006287 20 C 2.788928 11.384031 5.575893 0.510242 28.425724 0.28445309E+03 0.61210088E+04 8.734012 6.223557 -0.102237 2.016142 0.998906 23.688876 68.995721 0.557437 0.510620 -0.993720 -0.050774 -0.019643 0.049290 0.073440 -0.044874 0.049512 0.060404 0.028963 -0.082201 -0.108517 0.046867 0.061650 10.407741 9.820300 6.286983 -2.394430 15.075992 -3.342775 6.326930 -0.002015 21 C 4.046994 5.317240 4.152314 0.570052 25.247675 0.27094807E+03 0.57633600E+04 8.142866 5.932118 -0.191038 1.983802 0.999563 23.332746 67.698109 0.591224 0.487040 -1.004937 -0.014930 0.005815 0.016881 0.023274 -0.004620 0.015845 0.008938 0.002995 -0.026617 -0.022855 0.006756 0.016099 10.119021 7.415488 3.805457 -2.915264 13.244704 -2.336905 9.696872 -0.001105 22 C 4.844047 7.534934 4.116164 0.593339 23.498198 0.25045504E+03 0.52375215E+04 7.817358 5.756942 -0.240484 1.980093 0.999664 22.858280 66.328313 0.590235 0.496232 -0.997616 -0.007548 -0.006611 0.020052 0.022423 -0.005958 0.015567 -0.019018 0.025435 -0.033605 -0.029648 -0.000542 0.030190 9.437877 5.939784 1.731304 -1.238138 13.411408 2.639640 8.962438 0.000012 23 C 5.119510 6.176159 2.324847 0.608192 25.119276 0.24693668E+03 0.51676417E+04 8.264870 5.752871 -0.487591 1.899987 0.999094 23.150477 68.140169 0.582350 0.502591 -0.990226 -0.002298 0.001812 -0.029249 0.029395 -0.032237 0.046840 -0.018744 0.075941 -0.009763 -0.048290 -0.033173 0.081463 10.545385 8.161825 0.907788 -5.633561 7.474064 0.447037 16.000265 0.000378 24 C 3.272890 3.203701 4.356751 0.523122 30.812019 0.29239624E+03 0.63512357E+04 9.255520 6.355289 -0.315114 1.941979 0.997644 24.159274 71.275278 0.544364 0.518000 -0.987694 -0.025736 0.057828 0.028658 0.069482 -0.002214 0.003750 -0.053127 0.125849 0.113745 -0.102052 0.042768 0.059284 11.250178 6.662871 2.832649 0.410274 21.594286 1.029207 5.493379 0.002573 25 C 5.397542 9.749912 4.323094 0.526672 30.123394 0.28329156E+03 0.60847529E+04 9.068957 6.209565 -0.105424 2.019663 0.997399 23.507984 68.221244 0.558698 0.510411 -0.994643 -0.005493 -0.038443 0.039856 0.055646 -0.034726 0.016329 0.055907 0.127775 0.141913 -0.116992 0.048870 0.068123 11.131917 6.441356 2.954860 -0.062010 22.085702 -0.468936 4.868693 0.006286 26 C 6.261928 6.879103 0.499873 0.510231 28.425585 0.28445151E+03 0.61209611E+04 8.733965 6.223528 -0.102214 2.016151 0.998906 23.688749 68.995086 0.557440 0.510618 -0.993722 -0.050777 -0.051274 0.013648 0.073441 -0.054493 0.038677 0.055556 0.069455 0.039274 -0.108516 0.046863 0.061653 10.407675 9.820236 3.124306 -5.957978 7.238933 -4.280373 14.163855 -0.002014 27 C 6.372006 3.491267 5.772851 0.570052 25.247718 0.27094834E+03 0.57633684E+04 8.142882 5.932125 -0.191044 1.983800 0.999563 23.332784 67.698287 0.591222 0.487041 -1.004937 0.014929 0.016071 0.007779 0.023274 -0.016281 0.002706 0.007293 0.016748 0.014641 -0.022854 0.006756 0.016098 10.119048 7.415508 3.346693 -3.432218 10.298241 -2.689441 12.643395 -0.001106 28 C 5.574953 3.191928 7.970548 0.593339 23.498212 0.25045508E+03 0.52375234E+04 7.817365 5.756945 -0.240429 1.980110 0.999665 22.858304 66.328425 0.590234 0.496233 -0.997616 0.007548 0.020695 -0.004184 0.022423 -0.016165 0.004067 -0.018961 0.024976 -0.034973 -0.029645 -0.000543 0.030188 9.437889 5.939789 1.435038 -1.571963 8.402537 2.040392 13.971341 0.000012 29 C 5.299490 1.574707 6.408600 0.608192 25.119451 0.24693823E+03 0.51676855E+04 8.264918 5.752895 -0.487603 1.899980 0.999094 23.150631 68.140831 0.582348 0.502592 -0.990225 0.002296 -0.029255 -0.001675 0.029393 -0.050337 0.026446 -0.014313 0.038897 -0.120897 -0.048291 -0.033172 0.081463 10.545456 8.161884 5.701562 -0.232141 15.774609 1.440092 7.699875 0.000377 30 C 0.200110 3.945327 3.698564 0.523117 30.812151 0.29239717E+03 0.63512609E+04 9.255547 6.355299 -0.315116 1.941978 0.997644 24.159306 71.275392 0.544364 0.518000 -0.987694 0.025737 0.021588 0.060823 0.069483 -0.003985 0.001751 -0.037498 -0.004789 -0.278173 -0.102052 0.042770 0.059282 11.250221 6.662888 -0.070870 -2.861346 5.477810 -0.898967 21.609965 0.002573 31 C 5.021458 3.134271 10.194423 0.526668 30.123561 0.28329312E+03 0.60847947E+04 9.068992 6.209583 -0.105427 2.019661 0.997399 23.508029 68.221411 0.558697 0.510411 -0.994643 0.005493 0.044143 -0.033435 0.055648 -0.020338 0.032540 0.070235 0.008022 -0.217344 -0.116992 0.048869 0.068123 11.131969 6.441375 0.412585 -2.926581 5.222290 -2.486469 21.732241 0.006286 32 C 4.157072 -0.320848 6.889775 0.510239 28.425870 0.28445468E+03 0.61210490E+04 8.734025 6.223565 -0.102229 2.016144 0.998906 23.688928 68.995815 0.557438 0.510619 -0.993721 0.050774 0.019644 -0.049292 0.073441 -0.044875 0.049513 0.060400 0.028961 -0.082206 -0.108515 0.046863 0.061652 10.407757 9.820318 6.286996 -2.394437 15.076014 -3.342785 6.326939 -0.002017 33 N 2.655063 4.573272 7.673865 -0.450127 35.403044 0.50018135E+03 0.12159459E+05 9.342156 7.417092 -0.713474 1.796932 0.995988 29.869785 86.869968 0.610869 0.412450 -1.068441 -0.007732 -0.001693 0.028736 0.029806 0.017896 -0.009073 0.004219 -0.033984 -0.007553 -0.027434 0.001494 0.025940 10.943069 7.635072 3.366487 -1.749679 15.341511 -0.320364 9.852624 0.004437 34 N 2.483806 5.885896 9.588592 -0.539297 47.190453 0.68264543E+03 0.17675391E+05 10.866288 8.439263 -0.037894 1.967472 0.998111 32.151570 91.980071 0.604626 0.391242 -1.098657 -0.005279 -0.100456 -0.036760 0.107101 -0.028551 -0.015934 -0.104116 0.185900 0.091685 -0.168303 0.081939 0.086364 13.075775 11.346407 3.554237 -6.610558 10.341280 -4.654119 17.539637 0.014074 35 N 1.663010 3.736691 9.534989 -0.539273 41.270534 0.61471635E+03 0.15504981E+05 9.838091 7.970738 0.154267 2.036601 0.997487 31.191751 88.074778 0.626550 0.387573 -1.101240 0.050079 0.083151 -0.031922 0.102181 -0.078800 0.055322 0.071371 0.083007 0.067053 -0.147684 0.063684 0.084000 11.137917 7.434089 -0.679083 -2.701560 10.542586 5.583000 15.437075 0.012745 36 N 3.536865 6.666663 7.585359 -0.470150 50.561538 0.60021130E+03 0.14980664E+05 11.174509 7.847515 0.026795 2.035591 0.991913 29.462853 81.535025 0.637805 0.384761 -1.108280 -0.010234 0.022022 0.061622 0.066234 0.038713 0.021378 0.002972 -0.117387 -0.113293 -0.065551 -0.024290 0.089840 13.986906 10.142875 5.534983 -2.604568 21.837750 -3.039024 9.980094 0.010374 37 N 3.827609 8.954358 8.454216 -0.552386 58.083412 0.71139127E+03 0.18540471E+05 12.238774 8.621098 0.317288 2.061441 0.997332 32.993656 93.537197 0.599854 0.391785 -1.102430 0.067356 0.041695 0.004182 0.079327 0.000063 -0.006936 -0.062010 0.159105 0.138549 -0.125123 0.053636 0.071488 15.151941 8.470172 0.943073 0.736437 29.638415 0.531882 7.347236 0.021593 38 N 1.969038 2.431263 7.591592 -0.459212 48.866584 0.58643516E+03 0.14522423E+05 10.862322 7.706326 0.361263 2.136839 0.995486 29.269876 80.147451 0.651300 0.379757 -1.114186 -0.015904 -0.015789 0.061156 0.065133 0.047264 0.006977 -0.010826 -0.109431 -0.233816 -0.080504 -0.031083 0.111587 13.400688 8.122653 3.414643 0.303372 24.343195 2.876091 7.736215 0.014122 39 N 1.196212 0.263704 8.467928 -0.573769 52.549092 0.67403553E+03 0.17300311E+05 11.372130 8.304382 0.620331 2.152045 0.998755 32.812650 91.772280 0.621973 0.383675 -1.110215 -0.050204 -0.019890 -0.006556 0.054397 -0.039345 0.019704 0.056810 0.155256 0.177785 -0.135098 0.055923 0.079175 13.899773 8.180088 0.588509 -0.182357 26.956165 0.507118 6.563067 0.020831 40 N 1.259260 5.188370 11.326306 -0.450326 57.305351 0.63717530E+03 0.16209339E+05 12.276625 8.136332 -0.036836 1.988630 0.997726 30.642278 86.772028 0.617974 0.389610 -1.100270 0.000733 -0.055557 -0.018534 0.058571 0.004012 -0.039767 -0.056086 0.038301 0.065882 -0.070633 -0.006275 0.076907 16.246984 13.396823 0.802091 -10.470655 8.874789 -1.153055 26.469340 0.067320 41 N 1.467748 4.921877 0.153328 -0.488595 44.308451 0.61435022E+03 0.15413453E+05 10.183265 7.999108 0.492445 2.144276 0.997364 31.013315 85.873884 0.625063 0.390569 -1.104826 -0.008687 -0.029739 0.058177 0.065912 -0.066994 0.046126 0.079300 0.010282 0.051047 -0.130732 0.047208 0.083525 11.551198 12.163172 3.254291 -5.420493 8.184371 -4.034486 14.306050 0.060581 42 N 0.817937 7.076260 5.452483 -0.450127 35.403042 0.50018146E+03 0.12159462E+05 9.342156 7.417093 -0.713475 1.796932 0.995988 29.869771 86.869921 0.610869 0.412450 -1.068441 0.007732 0.028733 0.001733 0.029806 0.011135 -0.016692 0.001650 -0.012514 0.056858 -0.027434 0.001495 0.025940 10.943066 7.635072 2.137206 -3.134796 10.005666 -0.958738 15.188461 0.004437 43 N 0.989194 8.821499 6.983267 -0.539302 47.190862 0.68265176E+03 0.17675600E+05 10.866357 8.439306 -0.037905 1.967467 0.998111 32.151718 91.980681 0.604624 0.391242 -1.098656 0.005281 -0.024568 -0.104111 0.107101 0.012432 0.030243 -0.084808 0.024507 -0.392497 -0.168304 0.081940 0.086364 13.075874 11.346493 6.986035 -2.743815 18.536126 -3.673753 9.345002 0.014073 44 N 1.809990 9.023584 4.842912 -0.539275 41.270608 0.61471742E+03 0.15505017E+05 9.838107 7.970748 0.154261 2.036598 0.997487 31.191777 88.074909 0.626550 0.387573 -1.101240 -0.050078 -0.041574 0.078769 0.102180 -0.064291 0.071670 0.078206 0.025874 -0.104349 -0.147683 0.063684 0.083999 11.137940 7.434105 2.601775 0.995203 14.051007 6.002754 11.928709 0.012745 45 N 6.882135 6.739702 7.520538 -0.470153 50.561624 0.60021234E+03 0.14980699E+05 11.174526 7.847525 0.026790 2.035589 0.991913 29.462894 81.535207 0.637804 0.384762 -1.108280 0.010233 0.058569 0.029186 0.066233 -0.016627 -0.040979 -0.010716 -0.002974 0.229947 -0.065550 -0.024290 0.089841 13.986927 10.142892 3.243649 -5.186397 10.864365 -4.351881 20.953524 0.010373 46 N 6.591391 7.330647 9.895247 -0.552389 58.083585 0.71139340E+03 0.18540544E+05 12.238807 8.621119 0.317282 2.061439 0.997332 32.993673 93.537331 0.599853 0.391786 -1.102430 -0.067358 -0.000802 0.041897 0.079329 0.006896 0.000760 -0.042705 -0.002248 -0.345523 -0.125126 0.053636 0.071490 15.151984 8.470192 -0.619195 -1.023881 7.536347 -2.112405 29.449413 0.021591 47 N 1.503962 7.249022 3.315868 -0.459212 48.866315 0.58643199E+03 0.14522324E+05 10.862290 7.706309 0.361259 2.136839 0.995486 29.269781 80.147128 0.651300 0.379758 -1.114186 0.015904 0.062597 -0.008414 0.065131 -0.001314 -0.047758 -0.030762 0.057215 0.266124 -0.080503 -0.031083 0.111586 13.400641 8.122627 0.104409 -3.426483 7.292080 0.836117 24.787216 0.014125 48 N 2.276788 8.376642 1.267758 -0.573772 52.548682 0.67402897E+03 0.17300099E+05 11.372078 8.304346 0.620335 2.152048 0.998755 32.812467 91.771623 0.621974 0.383675 -1.110215 0.050207 -0.004146 -0.020527 0.054399 -0.024240 0.036726 0.074847 0.004491 -0.274534 -0.135101 0.055925 0.079175 13.899710 8.180048 0.250975 -0.562680 6.731188 -1.912572 26.787894 0.020834 49 N 2.213740 10.629769 6.497106 -0.450332 57.305990 0.63718253E+03 0.16209577E+05 12.276726 8.136386 -0.036850 1.988623 0.997726 30.642472 86.772854 0.617971 0.389610 -1.100269 -0.000730 -0.011805 -0.057363 0.058570 0.039964 0.000741 -0.048358 -0.026288 -0.127875 -0.070632 -0.006277 0.076909 16.247138 13.396952 10.491916 0.447422 26.493330 0.954789 8.851131 0.067316 50 N 2.005252 -0.432437 4.905240 -0.488596 44.308995 0.61435956E+03 0.15413746E+05 10.183342 7.999164 0.492443 2.144272 0.997364 31.013554 85.874715 0.625061 0.390569 -1.104826 0.008695 0.061292 -0.022616 0.065907 -0.053755 0.061038 0.080680 -0.001243 0.016471 -0.130730 0.047205 0.083525 11.551292 12.163276 5.768752 -2.587355 15.171538 -3.198587 7.319061 0.060576 51 N 4.290937 6.489911 4.791803 -0.450122 35.402963 0.50017995E+03 0.12159415E+05 9.342137 7.417079 -0.713474 1.796933 0.995988 29.869735 86.869748 0.610870 0.412449 -1.068441 0.007730 0.001694 -0.028737 0.029806 0.017896 -0.009073 0.004219 -0.033983 -0.007554 -0.027434 0.001494 0.025940 10.943046 7.635055 3.366479 -1.749670 15.341488 -0.320355 9.852595 0.004438 52 N 4.462194 5.177287 2.877076 -0.539298 47.190897 0.68265302E+03 0.17675638E+05 10.866347 8.439303 -0.037892 1.967471 0.998111 32.151766 91.980774 0.604626 0.391241 -1.098657 0.005279 0.100462 0.036761 0.107107 -0.028553 -0.015935 -0.104119 0.185906 0.091689 -0.168309 0.081942 0.086367 13.075853 11.346482 3.554264 -6.610608 10.341340 -4.654154 17.539736 0.014070 53 N 5.282990 7.326492 2.930679 -0.539262 41.270129 0.61470921E+03 0.15504750E+05 9.838013 7.970681 0.154279 2.036607 0.997487 31.191575 88.074027 0.626554 0.387572 -1.101241 -0.050080 -0.083151 0.031922 0.102182 -0.078801 0.055323 0.071371 0.083012 0.067053 -0.147685 0.063683 0.084002 11.137821 7.434029 -0.679074 -2.701527 10.542513 5.582950 15.436922 0.012747 54 N 3.409135 4.396520 4.880309 -0.470144 50.561574 0.60021125E+03 0.14980661E+05 11.174503 7.847506 0.026798 2.035592 0.991913 29.462871 81.535044 0.637806 0.384760 -1.108281 0.010233 -0.022020 -0.061621 0.066233 0.038712 0.021376 0.002972 -0.117391 -0.113291 -0.065550 -0.024291 0.089842 13.986903 10.142870 5.534985 -2.604569 21.837751 -3.039023 9.980088 0.010373 55 N 3.118391 2.108825 4.011452 -0.552389 58.085001 0.71141460E+03 0.18541241E+05 12.239001 8.621249 0.317259 2.061426 0.997332 32.994165 93.539208 0.599848 0.391786 -1.102429 -0.067354 -0.041695 -0.004171 0.079325 0.000063 -0.006936 -0.062013 0.159102 0.138548 -0.125124 0.053635 0.071489 15.152234 8.470330 0.943087 0.736453 29.639014 0.531854 7.347358 0.021580 56 N 4.976962 8.631920 4.874076 -0.459198 48.866172 0.58642901E+03 0.14522228E+05 10.862255 7.706279 0.361268 2.136844 0.995486 29.269723 80.146838 0.651303 0.379757 -1.114187 0.015904 0.015788 -0.061155 0.065132 0.047263 0.006979 -0.010827 -0.109428 -0.233818 -0.080506 -0.031080 0.111586 13.400607 8.122603 3.414624 0.303371 24.343059 2.876066 7.736161 0.014127 57 N 5.749788 10.799479 3.997740 -0.573767 52.549366 0.67404012E+03 0.17300457E+05 11.372162 8.304406 0.620336 2.152045 0.998755 32.812778 91.772687 0.621973 0.383674 -1.110215 0.050201 0.019886 0.006558 0.054394 -0.039350 0.019706 0.056812 0.155266 0.177780 -0.135104 0.055930 0.079175 13.899819 8.180114 0.588500 -0.182357 26.956261 0.507127 6.563083 0.020828 58 N 5.686740 5.874813 1.139362 -0.450331 57.305642 0.63717922E+03 0.16209467E+05 12.276668 8.136360 -0.036842 1.988627 0.997726 30.642379 86.772436 0.617972 0.389610 -1.100269 -0.000728 0.055556 0.018535 0.058571 0.004009 -0.039768 -0.056086 0.038303 0.065881 -0.070635 -0.006272 0.076907 16.247042 13.396879 0.802092 -10.470697 8.874815 -1.153061 26.469434 0.067317 59 N 5.478252 6.141306 12.312340 -0.488582 44.307818 0.61433950E+03 0.15413110E+05 10.183154 7.999026 0.492473 2.144287 0.997364 31.013096 85.872959 0.625068 0.390568 -1.104827 0.008684 0.029742 -0.058177 0.065913 -0.066997 0.046128 0.079298 0.010280 0.051045 -0.130734 0.047211 0.083522 11.551061 12.163024 3.254256 -5.420413 8.184298 -4.034440 14.305862 0.060585 60 N 6.128063 3.986923 7.013185 -0.450122 35.402965 0.50018000E+03 0.12159416E+05 9.342137 7.417079 -0.713474 1.796933 0.995988 29.869726 86.869716 0.610870 0.412449 -1.068442 -0.007730 -0.028735 -0.001732 0.029807 0.011135 -0.016691 0.001650 -0.012512 0.056855 -0.027433 0.001494 0.025939 10.943048 7.635057 2.137197 -3.134793 10.005635 -0.958736 15.188451 0.004436 61 N 5.956806 2.241684 5.482401 -0.539298 47.191307 0.68265948E+03 0.17675851E+05 10.866412 8.439343 -0.037904 1.967465 0.998111 32.151933 91.981440 0.604624 0.391241 -1.098657 -0.005283 0.024570 0.104118 0.107108 0.012433 0.030245 -0.084811 0.024507 -0.392510 -0.168310 0.081943 0.086367 13.075944 11.346564 6.986079 -2.743841 18.536208 -3.673788 9.345061 0.014068 62 N 5.136010 2.039599 7.622756 -0.539262 41.270434 0.61471449E+03 0.15504919E+05 9.838058 7.970712 0.154275 2.036604 0.997487 31.191731 88.074609 0.626553 0.387572 -1.101242 0.050081 0.041576 -0.078773 0.102185 -0.064291 0.071672 0.078209 0.025874 -0.104358 -0.147687 0.063686 0.084001 11.137880 7.434067 2.601752 0.995195 14.050906 6.002718 11.928667 0.012747 63 N 0.063865 4.323481 4.945130 -0.470143 50.561524 0.60021001E+03 0.14980624E+05 11.174501 7.847500 0.026793 2.035591 0.991913 29.462855 81.535017 0.637806 0.384761 -1.108281 -0.010234 -0.058567 -0.029185 0.066232 -0.016626 -0.040978 -0.010717 -0.002977 0.229951 -0.065550 -0.024292 0.089841 13.986905 10.142871 3.243644 -5.186394 10.864338 -4.351876 20.953506 0.010373 64 N 0.354609 3.732536 2.570421 -0.552383 58.084632 0.71140766E+03 0.18541014E+05 12.238951 8.621205 0.317260 2.061429 0.997332 32.993999 93.538606 0.599850 0.391786 -1.102429 0.067358 0.000812 -0.041897 0.079329 0.006896 0.000759 -0.042706 -0.002249 -0.345510 -0.125122 0.053634 0.071488 15.152183 8.470292 -0.619203 -1.023894 7.536430 -2.112465 29.449827 0.021584 65 N 5.442038 3.814161 9.149800 -0.459196 48.866020 0.58642702E+03 0.14522166E+05 10.862235 7.706266 0.361264 2.136843 0.995485 29.269673 80.146666 0.651303 0.379757 -1.114187 -0.015903 -0.062596 0.008413 0.065131 -0.001314 -0.047758 -0.030763 0.057216 0.266123 -0.080504 -0.031082 0.111586 13.400582 8.122586 0.104408 -3.426471 7.292038 0.836103 24.787123 0.014126 66 N 4.669212 2.686541 11.197910 -0.573761 52.549090 0.67403462E+03 0.17300280E+05 11.372124 8.304371 0.620335 2.152047 0.998755 32.812633 91.772178 0.621975 0.383674 -1.110215 -0.050205 0.004152 0.020528 0.054398 -0.024240 0.036727 0.074847 0.004497 -0.274531 -0.135101 0.055928 0.079173 13.899781 8.180082 0.250974 -0.562672 6.731207 -1.912576 26.788055 0.020832 67 N 4.732260 0.433414 5.968562 -0.450332 57.306365 0.63718721E+03 0.16209727E+05 12.276774 8.136414 -0.036854 1.988620 0.997726 30.642601 86.773326 0.617970 0.389610 -1.100269 0.000719 0.011809 0.057366 0.058574 0.039965 0.000746 -0.048360 -0.026287 -0.127884 -0.070638 -0.006272 0.076910 16.247202 13.397013 10.491962 0.447426 26.493434 0.954790 8.851158 0.067315 68 N 4.940748 11.495620 7.560428 -0.488578 44.308262 0.61434667E+03 0.15413338E+05 10.183219 7.999071 0.492467 2.144283 0.997364 31.013275 85.873625 0.625066 0.390568 -1.104827 -0.008688 -0.061298 0.022618 0.065913 -0.053760 0.061043 0.080675 -0.001245 0.016471 -0.130732 0.047211 0.083521 11.551144 12.163120 5.768665 -2.587328 15.171326 -3.198552 7.318988 0.060581 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.963237 The total net atomic charge of the unit cell is 0.000004 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= 35623 The rms potential error without charges in kcal/mol is= 5.63911 The rms potential error with partial charges in kcal/mol is= 0.50076 The RRMSE value at monopole order= 0.08880 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50396 The RRMSE value at monopole order with cloud penetration is= 0.08937 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38795 The RRMSE value at dipole order= 0.06880 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37467 The RRMSE value at dipole order with cloud penetration= 0.06644 ****************************************************** 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.