116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.731800 0.000000 0.000000 }, { 9.365900 16.222215 0.000000 }, { 9.365900 5.407405 15.294451 }] Ni 16.734241 1.153291 0.815500 0.118905 Ni 9.365900 13.915632 0.815500 0.118906 Ni 9.365900 5.407405 12.847951 0.115147 Ni 1.997559 1.153291 0.815500 0.118906 Ni 28.097700 7.713988 14.478951 0.118893 Ni 20.729359 20.476329 14.478951 0.118896 Ni 28.097700 16.222215 2.446500 0.115137 Ni 35.466041 20.476329 14.478951 0.118894 H 13.206668 1.636064 1.156872 0.124420 H 9.365900 11.396214 3.354379 0.124525 H 9.365900 6.961277 9.626327 0.124522 H 5.525132 1.636064 1.156872 0.124420 H 14.552361 2.413000 3.354379 0.124525 H 4.179439 3.966872 1.156872 0.124420 H 8.020207 10.619278 1.156872 0.124420 H 10.711593 4.630469 9.626327 0.124522 H 14.552361 3.966872 1.156872 0.124420 H 8.020207 4.630469 9.626327 0.124522 H 4.179439 2.413000 3.354379 0.124525 H 10.711593 10.619278 1.156872 0.124420 H 29.443393 11.010342 14.137579 0.124420 H 22.911239 19.216620 11.940072 0.124525 H 26.752007 16.999151 5.668124 0.124522 H 33.284161 17.662748 14.137579 0.124420 H 28.097700 10.233406 11.940072 0.124525 H 31.938468 19.993556 14.137579 0.124420 H 24.256932 19.993556 14.137579 0.124420 H 28.097700 14.668343 5.668124 0.124522 H 26.752007 11.010342 14.137579 0.124420 H 29.443393 16.999151 5.668124 0.124522 H 33.284161 19.216620 11.940072 0.124525 H 22.911239 17.662748 14.137579 0.124420 C 10.060850 0.000000 0.000000 -0.054891 C 11.311010 0.000000 0.000000 -0.052872 C 12.700910 0.000000 0.000000 0.063254 C 9.365900 11.216039 7.079801 -0.054784 C 9.365900 11.937820 6.059050 -0.053777 C 9.365900 12.740279 4.924201 0.064134 C 9.365900 10.413581 8.214650 -0.054781 C 9.365900 9.691800 9.235401 -0.053778 C 9.365900 8.889341 10.370250 0.064134 C 8.670950 0.000000 0.000000 -0.054888 C 7.420790 0.000000 0.000000 -0.052873 C 6.030890 0.000000 0.000000 0.063255 C 14.396325 2.503088 7.079801 -0.054785 C 15.021405 2.142198 6.059050 -0.053777 C 15.716355 1.740968 4.924201 0.064132 C 4.335475 7.509263 0.000000 -0.054891 C 3.710395 6.426593 0.000000 -0.052873 C 3.015445 5.222904 0.000000 0.063256 C 5.030425 8.712952 0.000000 -0.054888 C 5.655505 9.795622 0.000000 -0.052873 C 6.350455 10.999311 0.000000 0.063256 C 13.701375 2.904317 8.214650 -0.054781 C 13.076295 3.265207 9.235401 -0.053778 C 12.381345 3.666437 10.370250 0.064133 C 14.396325 7.509263 0.000000 -0.054892 C 15.021405 6.426593 0.000000 -0.052873 C 15.716355 5.222904 0.000000 0.063255 C 5.030425 2.904317 8.214650 -0.054784 C 5.655505 3.265207 9.235401 -0.053776 C 6.350455 3.666437 10.370250 0.064133 C 4.335475 2.503088 7.079801 -0.054781 C 3.710395 2.142198 6.059050 -0.053777 C 3.015445 1.740968 4.924201 0.064133 C 13.701375 8.712952 0.000000 -0.054888 C 13.076295 9.795622 0.000000 -0.052874 C 12.381345 10.999311 0.000000 0.063255 C 13.500383 0.898278 0.635179 -0.067349 C 9.365900 12.303577 3.636256 -0.067500 C 9.365900 7.529487 10.387838 -0.067400 C 5.231417 0.898278 0.635179 -0.067349 C 15.338160 1.959319 3.636256 -0.067499 C 3.393640 4.081401 0.635179 -0.067349 C 7.528123 11.242536 0.635179 -0.067348 C 11.203677 4.346364 10.387838 -0.067399 C 15.338160 4.081401 0.635179 -0.067349 C 7.528123 4.346364 10.387838 -0.067399 C 3.393640 1.959319 3.636256 -0.067499 C 11.203677 11.242536 0.635179 -0.067349 C 29.935477 10.387084 14.659272 -0.067352 C 22.125440 19.670301 11.658195 -0.067503 C 26.259923 17.283256 4.906613 -0.067403 C 34.069960 17.548219 14.659272 -0.067353 C 28.097700 9.326043 11.658195 -0.067503 C 32.232183 20.731342 14.659272 -0.067353 C 23.963217 20.731342 14.659272 -0.067353 C 28.097700 14.100133 4.906613 -0.067403 C 26.259923 10.387084 14.659272 -0.067352 C 29.935477 17.283256 4.906613 -0.067402 C 34.069960 19.670301 11.658195 -0.067503 C 22.125440 17.548219 14.659272 -0.067353 N 14.793626 0.555232 0.392609 -0.074426 N 9.365900 13.393277 2.822897 -0.074250 N 9.365900 7.125878 11.686337 -0.073583 N 3.938174 0.555232 0.392609 -0.074426 N 16.281868 1.414469 2.822897 -0.074250 N 2.449932 3.132942 0.392609 -0.074428 N 7.877658 12.534040 0.392609 -0.074427 N 10.854142 4.548168 11.686337 -0.073583 N 16.281868 3.132942 0.392609 -0.074426 N 7.877658 4.548168 11.686337 -0.073584 N 2.449932 1.414469 2.822897 -0.074251 N 10.854142 12.534040 0.392609 -0.074427 N 29.585942 9.095580 14.901842 -0.074398 N 21.181732 20.215151 12.471554 -0.074222 N 26.609458 17.081452 3.608114 -0.073555 N 35.013668 18.496678 14.901842 -0.074398 N 28.097700 8.236343 12.471554 -0.074221 N 33.525426 21.074388 14.901842 -0.074398 N 22.669974 21.074388 14.901842 -0.074398 N 28.097700 14.503742 3.608114 -0.073555 N 26.609458 9.095580 14.901842 -0.074398 N 29.585942 17.081452 3.608114 -0.073555 N 35.013668 20.215151 12.471554 -0.074222 N 21.181732 18.496678 14.901842 -0.074399 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 16.734241 1.153291 0.815500 0.118905 245.652730 0.56537004E+04 0.23678180E+06 29.984754 23.444013 0.441020 1.804707 0.999889 71.978124 224.140712 0.401170 0.364554 -1.172804 -0.014587 0.008423 0.005044 0.017583 0.153799 0.108307 -0.062544 -0.177628 0.268365 -0.266298 0.132873 0.133425 45.051027 43.435478 1.863152 1.320772 45.587472 -0.762643 46.130130 1.447761 2 Ni 9.365900 13.915632 0.815500 0.118906 245.652329 0.56536902E+04 0.23678127E+06 29.984723 23.443992 0.441023 1.804709 0.999889 71.978020 224.140343 0.401170 0.364554 -1.172804 0.000000 -0.016843 0.005044 0.017582 -0.000016 -0.000012 0.125070 0.355204 0.268361 -0.266299 0.132875 0.133424 45.050977 46.662982 -0.000255 -0.000092 42.359882 1.525158 46.130067 1.447766 3 Ni 9.365900 5.407405 12.847951 0.115147 246.409366 0.56755272E+04 0.23792320E+06 30.040839 23.486646 0.448288 1.805619 0.999883 72.150402 224.778989 0.400875 0.364474 -1.172877 0.000001 0.000000 -0.019620 0.019620 -0.000016 -0.000011 -0.000005 -0.000016 -0.801036 -0.267012 0.133488 0.133524 45.137642 46.753400 -0.000173 -0.000212 46.753588 -0.000118 41.905936 1.448597 4 Ni 1.997559 1.153291 0.815500 0.118906 245.649234 0.56536300E+04 0.23677778E+06 29.984262 23.443716 0.441008 1.804704 0.999889 71.977756 224.138040 0.401177 0.364550 -1.172809 0.014584 0.008421 0.005043 0.017580 -0.153828 -0.108328 -0.062543 -0.177624 0.268359 -0.266329 0.132898 0.133431 45.050076 43.434784 -1.863340 -1.320903 45.586402 -0.762612 46.129042 1.447777 5 Ni 28.097700 7.713988 14.478951 0.118893 245.654854 0.56537844E+04 0.23678619E+06 29.984932 23.444201 0.441023 1.804706 0.999889 71.978510 224.142285 0.401168 0.364555 -1.172803 -0.000002 0.016842 -0.005043 0.017581 -0.000014 -0.000010 0.125071 0.355206 0.268369 -0.266301 0.132874 0.133427 45.051235 46.663311 -0.000254 -0.000092 42.360018 1.525224 46.130376 1.447750 6 Ni 20.729359 20.476329 14.478951 0.118896 245.654303 0.56537656E+04 0.23678524E+06 29.984914 23.444182 0.441014 1.804704 0.999889 71.978378 224.141900 0.401167 0.364555 -1.172803 0.014583 -0.008421 -0.005042 0.017578 0.153803 0.108310 -0.062545 -0.177629 0.268374 -0.266304 0.132875 0.133429 45.051219 43.435592 1.863240 1.320835 45.587692 -0.762678 46.130374 1.447772 7 Ni 28.097700 16.222215 2.446500 0.115137 246.411810 0.56756192E+04 0.23792798E+06 30.041020 23.486833 0.448293 1.805618 0.999883 72.150866 224.780745 0.400873 0.364474 -1.172877 -0.000002 -0.000001 0.019621 0.019621 -0.000014 -0.000010 -0.000005 -0.000017 -0.801052 -0.267017 0.133492 0.133525 45.137858 46.753690 -0.000170 -0.000206 46.753878 -0.000121 41.906005 1.448607 8 Ni 35.466041 20.476329 14.478951 0.118894 245.651818 0.56537260E+04 0.23678277E+06 29.984456 23.443914 0.441012 1.804703 0.999889 71.978254 224.139927 0.401175 0.364550 -1.172809 -0.014584 -0.008420 -0.005041 0.017579 -0.153828 -0.108328 -0.062544 -0.177627 0.268371 -0.266332 0.132898 0.133434 45.050311 43.434940 -1.863422 -1.320963 45.586667 -0.762646 46.129327 1.447759 9 H 13.206668 1.636064 1.156872 0.124420 1.321587 0.96532867E+01 0.98285371E+02 1.933467 1.781153 -0.855269 2.479798 0.999083 3.366030 9.272204 0.488128 1.232420 -0.723209 -0.019350 0.032443 0.022924 0.044187 -0.005479 -0.003883 0.018926 0.010472 -0.037290 -0.025804 0.006032 0.019772 2.010040 1.766603 -0.051663 -0.036535 2.323602 0.542597 1.939914 0.000036 10 H 9.365900 11.396214 3.354379 0.124525 1.320832 0.96467172E+01 0.98202880E+02 1.932848 1.780644 -0.854692 2.480147 0.999088 3.365028 9.269050 0.488153 1.232554 -0.723181 -0.000000 -0.043596 -0.007112 0.044172 0.000001 -0.000001 -0.000883 -0.045524 0.018292 -0.025811 0.006040 0.019770 2.009367 1.555829 -0.000001 -0.000000 2.452427 0.422080 2.019844 0.000029 11 H 9.365900 6.961277 9.626327 0.124522 1.320248 0.96410556E+01 0.98127749E+02 1.932043 1.779936 -0.854141 2.480404 0.999093 3.364099 9.264711 0.488341 1.232297 -0.723241 -0.000000 -0.021226 -0.038715 0.044152 -0.000001 0.000001 0.003591 -0.032778 0.056158 -0.025749 0.006014 0.019734 2.008508 1.555234 -0.000001 -0.000000 2.332081 0.464044 2.138209 0.000048 12 H 5.525132 1.636064 1.156872 0.124420 1.321784 0.96551167E+01 0.98310107E+02 1.933809 1.781443 -0.855264 2.479800 0.999083 3.366139 9.273237 0.488031 1.232587 -0.723174 0.019349 0.032443 0.022923 0.044186 0.005475 0.003880 0.018927 0.010470 -0.037289 -0.025804 0.006036 0.019768 2.010410 1.766911 0.051666 0.036537 2.324059 0.542753 1.940260 0.000037 13 H 14.552361 2.413000 3.354379 0.124525 1.320835 0.96467454E+01 0.98203274E+02 1.932854 1.780649 -0.854692 2.480147 0.999088 3.365032 9.269077 0.488151 1.232557 -0.723180 -0.037755 0.021798 -0.007112 0.044172 -0.019712 -0.000765 0.000440 0.022763 0.018291 -0.025811 0.006040 0.019770 2.009374 2.228285 -0.388241 0.365534 1.779984 -0.211042 2.019852 0.000028 14 H 4.179439 3.966872 1.156872 0.124420 1.321785 0.96551262E+01 0.98310200E+02 1.933808 1.781442 -0.855260 2.479801 0.999083 3.366141 9.273234 0.488033 1.232584 -0.723174 0.037771 0.000536 0.022923 0.044186 0.007270 0.018331 -0.006103 0.004250 -0.037287 -0.025803 0.006035 0.019768 2.010409 2.229514 -0.215420 0.488306 1.861452 -0.239734 1.940259 0.000037 15 H 8.020207 10.619278 1.156872 0.124420 1.321585 0.96532589E+01 0.98284982E+02 1.933460 1.781148 -0.855269 2.479798 0.999083 3.366027 9.272180 0.488130 1.232416 -0.723210 0.018422 -0.032979 0.022924 0.044187 0.001795 0.014449 -0.012825 -0.014726 -0.037290 -0.025804 0.006032 0.019772 2.010033 2.139603 -0.267018 0.451633 1.950588 -0.302938 1.939907 0.000037 16 H 10.711593 4.630469 9.626327 0.124522 1.320247 0.96410448E+01 0.98127638E+02 1.932045 1.779937 -0.854145 2.480404 0.999093 3.364097 9.264714 0.488340 1.232300 -0.723241 -0.018383 0.010613 -0.038714 0.044152 -0.014194 0.003109 -0.001794 0.016388 0.056161 -0.025750 0.006015 0.019734 2.008510 2.137870 -0.336386 0.401873 1.749447 -0.232022 2.138211 0.000048 17 H 14.552361 3.966872 1.156872 0.124420 1.321600 0.96534290E+01 0.98287462E+02 1.933502 1.781185 -0.855263 2.479800 0.999083 3.366059 9.272400 0.488115 1.232446 -0.723203 -0.037772 0.000536 0.022923 0.044187 -0.007274 -0.018331 -0.006102 0.004255 -0.037289 -0.025804 0.006032 0.019771 2.010077 2.229130 0.215361 -0.488179 1.861153 -0.239667 1.939948 0.000037 18 H 8.020207 4.630469 9.626327 0.124522 1.320236 0.96409129E+01 0.98125647E+02 1.932007 1.779904 -0.854147 2.480402 0.999093 3.364071 9.264515 0.488355 1.232271 -0.723247 0.018383 0.010613 -0.038714 0.044152 0.014193 -0.003109 -0.001795 0.016388 0.056161 -0.025748 0.006014 0.019735 2.008470 2.137824 0.336374 -0.401869 1.749413 -0.232019 2.138173 0.000048 19 H 4.179439 2.413000 3.354379 0.124525 1.321021 0.96484501E+01 0.98226107E+02 1.933161 1.780907 -0.854690 2.480148 0.999088 3.365115 9.269916 0.488068 1.232696 -0.723151 0.037754 0.021797 -0.007112 0.044171 0.019711 0.000762 0.000440 0.022760 0.018299 -0.025810 0.006043 0.019767 2.009707 2.228671 0.388341 -0.365632 1.780252 -0.211098 2.020196 0.000029 20 H 10.711593 10.619278 1.156872 0.124420 1.321595 0.96533892E+01 0.98286947E+02 1.933497 1.781181 -0.855267 2.479799 0.999083 3.366053 9.272376 0.488115 1.232445 -0.723203 -0.018422 -0.032979 0.022923 0.044187 -0.001796 -0.014450 -0.012824 -0.014726 -0.037292 -0.025805 0.006033 0.019772 2.010072 2.139649 0.267018 -0.451645 1.950623 -0.302941 1.939943 0.000037 21 H 29.443393 11.010342 14.137579 0.124420 1.321586 0.96532724E+01 0.98285172E+02 1.933463 1.781151 -0.855272 2.479797 0.999083 3.366030 9.272196 0.488129 1.232418 -0.723209 -0.018422 0.032979 -0.022924 0.044187 0.001795 0.014449 -0.012825 -0.014726 -0.037290 -0.025804 0.006032 0.019772 2.010036 2.139607 -0.267018 0.451634 1.950590 -0.302938 1.939910 0.000037 22 H 22.911239 19.216620 11.940072 0.124525 1.320835 0.96467484E+01 0.98203329E+02 1.932855 1.780650 -0.854695 2.480146 0.999088 3.365034 9.269089 0.488150 1.232559 -0.723180 0.037755 -0.021798 0.007111 0.044172 -0.019712 -0.000765 0.000440 0.022763 0.018291 -0.025811 0.006040 0.019771 2.009375 2.228286 -0.388240 0.365534 1.779985 -0.211042 2.019855 0.000029 23 H 26.752007 16.999151 5.668124 0.124522 1.320246 0.96410403E+01 0.98127594E+02 1.932045 1.779938 -0.854146 2.480403 0.999093 3.364097 9.264718 0.488339 1.232302 -0.723241 0.018383 -0.010613 0.038715 0.044152 -0.014194 0.003109 -0.001794 0.016388 0.056160 -0.025749 0.006015 0.019734 2.008510 2.137872 -0.336386 0.401873 1.749448 -0.232022 2.138211 0.000047 24 H 33.284161 17.662748 14.137579 0.124420 1.321787 0.96551444E+01 0.98310448E+02 1.933811 1.781445 -0.855264 2.479800 0.999083 3.366144 9.273250 0.488032 1.232586 -0.723174 -0.037772 -0.000536 -0.022923 0.044187 0.007270 0.018331 -0.006103 0.004250 -0.037287 -0.025803 0.006035 0.019768 2.010412 2.229518 -0.215421 0.488307 1.861457 -0.239735 1.940262 0.000037 25 H 28.097700 10.233406 11.940072 0.124525 1.320834 0.96467415E+01 0.98203214E+02 1.932852 1.780648 -0.854695 2.480146 0.999088 3.365032 9.269073 0.488151 1.232556 -0.723181 0.000000 0.043596 0.007111 0.044172 0.000001 -0.000001 -0.000883 -0.045524 0.018291 -0.025811 0.006040 0.019770 2.009372 1.555832 -0.000001 -0.000000 2.452433 0.422082 2.019851 0.000029 26 H 31.938468 19.993556 14.137579 0.124420 1.321781 0.96550949E+01 0.98309821E+02 1.933806 1.781441 -0.855267 2.479799 0.999083 3.366137 9.273226 0.488032 1.232586 -0.723174 -0.019349 -0.032443 -0.022923 0.044186 0.005475 0.003880 0.018927 0.010470 -0.037289 -0.025804 0.006036 0.019768 2.010407 1.766908 0.051665 0.036537 2.324055 0.542751 1.940257 0.000037 27 H 24.256932 19.993556 14.137579 0.124420 1.321586 0.96532800E+01 0.98285287E+02 1.933465 1.781152 -0.855272 2.479797 0.999083 3.366032 9.272209 0.488128 1.232420 -0.723209 0.019350 -0.032444 -0.022924 0.044187 -0.005479 -0.003883 0.018926 0.010472 -0.037290 -0.025804 0.006032 0.019772 2.010038 1.766602 -0.051662 -0.036535 2.323600 0.542596 1.939912 0.000038 28 H 28.097700 14.668343 5.668124 0.124522 1.320252 0.96410901E+01 0.98128219E+02 1.932049 1.779941 -0.854144 2.480403 0.999093 3.364104 9.264740 0.488339 1.232300 -0.723241 0.000000 0.021226 0.038715 0.044152 -0.000001 0.000001 0.003591 -0.032778 0.056158 -0.025748 0.006014 0.019734 2.008515 1.555238 -0.000001 -0.000000 2.332091 0.464045 2.138216 0.000047 29 H 26.752007 11.010342 14.137579 0.124420 1.321595 0.96533896E+01 0.98286957E+02 1.933497 1.781181 -0.855269 2.479798 0.999083 3.366055 9.272383 0.488115 1.232445 -0.723203 0.018422 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7.420790 0.000000 0.000000 -0.052873 113.371186 0.50195294E+03 0.12144924E+05 19.039545 7.474314 0.334172 2.057195 0.999884 29.890534 85.148559 0.606546 0.417360 -1.071284 -0.110001 -0.000000 -0.000000 0.110001 -0.000002 -0.000001 0.019376 -0.158151 0.131389 -0.100974 0.029988 0.070985 39.480375 95.567222 -0.000135 -0.000096 11.494570 0.162956 11.379334 0.022858 44 C 6.030890 0.000000 0.000000 0.063255 53.478685 0.37405243E+03 0.84606956E+04 12.310808 6.462465 -0.212080 1.943326 0.999171 26.522461 74.535692 0.646751 0.418693 -1.063859 0.031358 -0.000000 -0.000000 0.031358 -0.000003 -0.000002 0.013356 0.041989 -0.060005 -0.029593 -0.001403 0.030995 22.490057 48.477230 -0.000136 -0.000096 10.324384 2.341662 8.668559 0.015141 45 C 14.396325 2.503088 7.079801 -0.054785 136.628346 0.53798965E+03 0.13303026E+05 21.277771 7.826258 0.060976 1.960953 0.999682 31.224731 91.227664 0.580182 0.426939 -1.060532 -0.067664 0.039066 0.110467 0.135305 0.019883 0.045171 -0.026088 -0.022982 -0.119589 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14.983893 5.123273 3.815153 15.905239 -0.436744 8.286735 0.057590 100 N 10.854142 4.548168 11.686337 -0.073583 36.668438 0.46087554E+03 0.10810804E+05 9.303110 6.935105 0.108032 2.070998 0.999459 26.505512 72.039767 0.667234 0.391340 -1.099212 0.095650 -0.055224 -0.022508 0.112718 -0.010318 0.044660 -0.025786 0.011906 0.079849 -0.040828 -0.025220 0.066048 13.055520 14.979906 -5.302774 -3.556895 8.856818 2.053566 15.329834 0.058629 101 N 16.281868 3.132942 0.392609 -0.074426 36.677324 0.46098387E+03 0.10813989E+05 9.304913 6.936090 0.109192 2.071453 0.999456 26.508134 72.049235 0.667161 0.391359 -1.099198 0.013415 0.102871 -0.044849 0.113022 0.013602 -0.042403 -0.003930 0.073474 0.005569 -0.040760 -0.025496 0.066256 13.058739 11.238071 -2.960779 -2.285772 19.651406 -3.085639 8.286739 0.057591 102 N 7.877658 4.548168 11.686337 -0.073584 36.668429 0.46087630E+03 0.10810827E+05 9.303105 6.935115 0.108025 2.070995 0.999459 26.505532 72.039852 0.667233 0.391340 -1.099212 -0.095650 -0.055224 -0.022508 0.112718 0.010311 -0.044665 -0.025787 0.011906 0.079850 -0.040836 -0.025214 0.066051 13.055414 14.979858 5.302742 3.556703 8.856778 2.053463 15.329604 0.058629 103 N 2.449932 1.414469 2.822897 -0.074251 36.687316 0.46114024E+03 0.10818470E+05 9.305829 6.936713 0.108148 2.070905 0.999458 26.513495 72.064246 0.667218 0.391296 -1.099252 -0.013361 -0.007715 0.112175 0.113232 0.035382 -0.027223 -0.015719 0.040852 -0.092635 -0.041032 -0.025415 0.066447 13.060215 11.239483 3.142454 2.030213 7.610889 1.172144 20.330275 0.057900 104 N 10.854142 12.534040 0.392609 -0.074427 36.677247 0.46098254E+03 0.10813951E+05 9.304904 6.936083 0.109172 2.071448 0.999456 26.508100 72.049143 0.667161 0.391359 -1.099197 0.095794 -0.039820 -0.044847 0.113019 0.038617 -0.024604 -0.034758 -0.013180 0.005559 -0.040760 -0.025498 0.066257 13.058727 14.983940 -5.123463 -3.815120 15.905510 -0.436723 8.286731 0.057590 105 N 29.585942 9.095580 14.901842 -0.074398 36.676059 0.46096754E+03 0.10813494E+05 9.304640 6.935929 0.109217 2.071468 0.999456 26.507684 72.047299 0.667176 0.391354 -1.099202 0.095794 0.039819 0.044848 0.113020 -0.038623 0.024600 -0.034759 -0.013181 0.005555 -0.040766 -0.025494 0.066260 13.058193 14.983349 5.123013 3.815003 15.904725 -0.436773 8.286505 0.057590 106 N 21.181732 20.215151 12.471554 -0.074222 36.686119 0.46112308E+03 0.10817948E+05 9.305564 6.936529 0.108211 2.070931 0.999458 26.513036 72.062180 0.667236 0.391290 -1.099258 -0.013362 0.007715 -0.112176 0.113233 -0.035389 0.027216 -0.015718 0.040853 -0.092633 -0.041027 -0.025422 0.066449 13.059883 11.239106 -3.142317 -2.030200 7.610694 1.172125 20.329850 0.057901 107 N 26.609458 17.081452 3.608114 -0.073555 36.667290 0.46086021E+03 0.10810337E+05 9.302858 6.934947 0.108077 2.071018 0.999459 26.505087 72.037889 0.667249 0.391335 -1.099217 -0.095651 0.055225 0.022507 0.112718 -0.010319 0.044660 -0.025786 0.011908 0.079854 -0.040826 -0.025223 0.066049 13.055103 14.979380 -5.302553 -3.556706 8.856547 2.053457 15.329383 0.058628 108 N 35.013668 18.496678 14.901842 -0.074398 36.676213 0.46097008E+03 0.10813571E+05 9.304673 6.935956 0.109229 2.071470 0.999456 26.507736 72.047530 0.667173 0.391355 -1.099201 0.013416 -0.102872 0.044850 0.113023 -0.013608 0.042400 -0.003931 0.073472 0.005565 -0.040761 -0.025494 0.066255 13.058240 11.237869 2.960612 2.285799 19.650349 -3.085417 8.286501 0.057590 109 N 28.097700 8.236343 12.471554 -0.074221 36.686032 0.46112198E+03 0.10817915E+05 9.305549 6.936521 0.108217 2.070933 0.999458 26.512994 72.062026 0.667236 0.391290 -1.099258 -0.000000 -0.015432 -0.112178 0.113235 -0.000003 -0.000003 0.031433 -0.081727 -0.092629 -0.041028 -0.025425 0.066453 13.059856 5.796463 -0.000011 -0.000009 13.053310 -2.344261 20.329795 0.057901 110 N 33.525426 21.074388 14.901842 -0.074398 36.676041 0.46096744E+03 0.10813494E+05 9.304652 6.935942 0.109191 2.071460 0.999456 26.507654 72.047285 0.667173 0.391356 -1.099201 -0.082381 0.063056 0.044850 0.113023 0.025011 0.017796 0.038692 -0.060316 0.005556 -0.040763 -0.025500 0.066263 13.058206 20.111137 -2.162391 -1.529141 10.776998 3.522261 8.286483 0.057591 111 N 22.669974 21.074388 14.901842 -0.074398 36.675997 0.46096654E+03 0.10813467E+05 9.304638 6.935928 0.109200 2.071463 0.999456 26.507643 72.047205 0.667175 0.391355 -1.099202 0.082382 0.063055 0.044850 0.113024 -0.025018 -0.017802 0.038690 -0.060316 0.005558 -0.040769 -0.025498 0.066267 13.058191 20.111035 2.162545 1.529250 10.777033 3.522278 8.286505 0.057590 112 N 28.097700 14.503742 3.608114 -0.073555 36.667304 0.46086053E+03 0.10810346E+05 9.302861 6.934950 0.108104 2.071025 0.999459 26.505083 72.037880 0.667248 0.391335 -1.099217 -0.000000 -0.110454 0.022503 0.112723 -0.000003 -0.000002 0.051572 -0.023833 0.079843 -0.040827 -0.025224 0.066051 13.055107 5.795112 -0.000012 -0.000007 18.040828 -4.106930 15.329380 0.058628 113 N 26.609458 9.095580 14.901842 -0.074398 36.676083 0.46096702E+03 0.10813478E+05 9.304647 6.935921 0.109221 2.071470 0.999456 26.507671 72.047234 0.667177 0.391354 -1.099203 -0.095795 0.039819 0.044848 0.113020 0.038616 -0.024605 -0.034758 -0.013181 0.005554 -0.040758 -0.025500 0.066258 13.058302 14.983402 -5.123207 -3.814971 15.905000 -0.436752 8.286503 0.057590 114 N 29.585942 17.081452 3.608114 -0.073555 36.667272 0.46086078E+03 0.10810355E+05 9.302853 6.934956 0.108072 2.071016 0.999459 26.505100 72.037964 0.667247 0.391335 -1.099217 0.095650 0.055225 0.022507 0.112718 0.010312 -0.044664 -0.025787 0.011908 0.079855 -0.040834 -0.025217 0.066051 13.055000 14.979332 5.302521 3.556516 8.856507 2.053355 15.329159 0.058628 115 N 35.013668 20.215151 12.471554 -0.074222 36.686154 0.46112469E+03 0.10817997E+05 9.305574 6.936552 0.108196 2.070926 0.999458 26.513065 72.062347 0.667233 0.391291 -1.099257 0.013362 0.007716 -0.112176 0.113232 0.035383 -0.027222 -0.015719 0.040853 -0.092630 -0.041030 -0.025418 0.066447 13.059795 11.239191 3.142370 2.030123 7.610695 1.172091 20.329498 0.057901 116 N 21.181732 18.496678 14.901842 -0.074399 36.676189 0.46096863E+03 0.10813526E+05 9.304665 6.935934 0.109243 2.071475 0.999457 26.507711 72.047382 0.667176 0.391354 -1.099203 -0.013416 -0.102872 0.044850 0.113023 0.013601 -0.042404 -0.003931 0.073473 0.005566 -0.040758 -0.025498 0.066257 13.058332 11.237788 -2.960669 -2.285725 19.650688 -3.085502 8.286521 0.057590 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.944037 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= 1009582 The rms potential error without charges in kcal/mol is= 2.79284 The rms potential error with partial charges in kcal/mol is= 0.81858 The RRMSE value at monopole order= 0.29310 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82525 The RRMSE value at monopole order with cloud penetration is= 0.29549 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38408 The RRMSE value at dipole order= 0.13752 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38210 The RRMSE value at dipole order with cloud penetration= 0.13681 ****************************************************** 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.