56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.683800 0.000000 0.000000 }, { 0.000000 14.953000 0.000000 }, { 0.000000 0.000000 15.955000 }] Co 7.512451 10.368410 5.936855 0.909906 Co 0.171349 2.891910 10.018145 0.909890 Co 4.013249 10.368410 13.914355 0.910064 Co 3.670551 2.891910 2.040645 0.910025 Hg 3.470772 7.476500 9.008193 0.342052 Hg 4.213028 0.000000 6.946807 0.342063 Hg 0.371128 7.476500 1.030693 0.342048 Hg 7.312672 0.000000 14.924307 0.342047 C 2.381978 10.226357 7.864219 0.325603 C 2.843006 8.017799 12.061980 0.343116 C 1.429187 5.214111 8.162578 0.314877 C 6.346819 8.011817 7.725411 0.307944 C 5.301822 2.749857 8.090781 0.325620 C 4.840794 0.541299 3.893020 0.343105 C 6.254613 12.690611 7.792422 0.314861 C 1.336981 0.535317 8.229589 0.307947 C 1.459922 10.226357 15.841719 0.325667 C 0.998894 8.017799 4.084480 0.343079 C 2.412713 5.214111 0.185078 0.314872 C 5.178881 8.011817 15.702911 0.307950 C 6.223878 2.749857 0.113281 0.325623 C 6.684906 0.541299 11.870520 0.343099 C 5.271087 12.690611 15.769922 0.314885 C 2.504919 0.535317 0.252089 0.307974 S 3.626754 9.988604 8.928418 -0.193455 S 2.295151 6.724364 11.123826 -0.228549 S 1.925560 6.453715 7.200491 -0.157503 S 5.843530 6.661561 8.639632 -0.199824 S 4.057046 2.512104 7.026582 -0.193517 S 5.388649 14.200864 4.831174 -0.228575 S 5.758240 13.930215 8.754509 -0.157451 S 1.840270 14.138061 7.315368 -0.199763 S 0.215146 9.988604 0.950918 -0.193639 S 1.546749 6.724364 3.146326 -0.228447 S 1.916340 6.453715 15.177992 -0.157485 S 5.682170 6.661561 0.662133 -0.199720 S 7.468654 2.512104 15.004082 -0.193564 S 6.137051 14.200864 12.808674 -0.228471 S 5.767460 13.930215 0.777008 -0.157500 S 2.001630 14.138061 15.292867 -0.199823 N 1.559811 10.398316 7.143054 -0.434359 N 3.173409 8.858157 12.674652 -0.449051 N 1.083416 4.366276 8.823115 -0.458775 N 6.684906 8.895540 7.138267 -0.422078 N 6.123989 2.921816 8.811946 -0.434398 N 4.510391 1.381657 3.280348 -0.449022 N 6.600384 11.842776 7.131885 -0.458751 N 0.998894 1.419040 8.816733 -0.422037 N 2.282089 10.398316 15.120554 -0.434468 N 0.668491 8.858157 4.697152 -0.448959 N 2.758484 4.366276 0.845615 -0.458822 N 4.840794 8.895540 15.115767 -0.422008 N 5.401711 2.921816 0.834446 -0.434400 N 7.015309 1.381657 11.257848 -0.448980 N 4.925316 11.842776 15.109385 -0.458854 N 2.843006 1.419040 0.839233 -0.422069 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 Co 7.512451 10.368410 5.936855 0.909906 127.664249 0.21455958E+04 0.69668574E+05 18.966973 14.009960 0.979935 2.155615 0.998809 46.545020 122.608028 0.549870 0.343050 -1.205472 -0.028745 0.055895 -0.082173 0.103455 0.064875 0.017308 -0.035184 0.025215 -0.043977 -0.080913 0.006453 0.074460 23.206231 19.384242 -5.179306 -3.430412 28.174360 6.347084 22.060092 2.793007 2 Co 0.171349 2.891910 10.018145 0.909890 127.668230 0.21456809E+04 0.69671878E+05 18.967048 14.009999 0.979937 2.155609 0.998809 46.546744 122.612181 0.549884 0.343038 -1.205484 0.028708 0.055915 0.082163 0.103447 -0.065118 0.017219 0.035411 0.024558 -0.043773 -0.081143 0.006466 0.074676 23.206312 19.384321 5.179310 -3.430442 28.174401 -6.347110 22.060215 2.793143 3 Co 4.013249 10.368410 13.914355 0.910064 127.640499 0.21451453E+04 0.69649474E+05 18.963540 14.007568 0.980337 2.155770 0.998808 46.544659 122.598457 0.549978 0.343005 -1.205525 0.028705 0.055965 -0.082184 0.103491 -0.065371 -0.017446 -0.035723 0.023550 -0.042849 -0.081604 0.006875 0.074729 23.201887 19.380791 5.178152 3.429687 28.168748 6.345777 22.056122 2.794854 4 Co 3.670551 2.891910 2.040645 0.910025 127.660031 0.21455004E+04 0.69664460E+05 18.966183 14.009322 0.980104 2.155666 0.998809 46.545441 122.606851 0.549904 0.343034 -1.205490 -0.028738 0.055845 0.082096 0.103364 0.064983 -0.017498 0.035101 0.024994 -0.044159 -0.081005 0.006468 0.074537 23.205316 19.383487 -5.179253 3.430376 28.173160 -6.347092 22.059300 2.793160 5 Hg 3.470772 7.476500 9.008193 0.342052 249.998418 0.85200373E+04 0.37936025E+06 30.036884 28.709776 1.377721 1.976167 0.999320 119.538075 335.388595 0.379181 0.362785 -1.223731 -0.000099 -0.006993 0.000510 0.007013 0.013828 0.045430 -0.039602 -0.087376 0.013267 -0.081476 0.013024 0.068451 31.324822 34.859911 2.112901 -3.938215 29.562112 0.342276 29.552443 0.007504 6 Hg 4.213028 0.000000 6.946807 0.342063 249.997381 0.85199983E+04 0.37935804E+06 30.036796 28.709706 1.377716 1.976166 0.999320 119.537867 335.387714 0.379181 0.362785 -1.223731 0.000083 -0.006992 -0.000521 0.007012 -0.013834 0.045457 0.039599 -0.087405 0.013370 -0.081511 0.013050 0.068461 31.324718 34.859578 -2.112912 -3.938190 29.562195 -0.342285 29.552381 0.007550 7 Hg 0.371128 7.476500 1.030693 0.342048 249.997258 0.85200046E+04 0.37935845E+06 30.036828 28.709756 1.377704 1.976162 0.999320 119.537846 335.387864 0.379180 0.362786 -1.223730 0.000102 -0.006963 0.000471 0.006979 -0.013834 -0.045404 -0.039586 -0.087427 0.013454 -0.081469 0.013022 0.068447 31.324729 34.859252 -2.112954 3.938095 29.562537 0.342325 29.552397 0.007439 8 Hg 7.312672 0.000000 14.924307 0.342047 249.996807 0.85199750E+04 0.37935674E+06 30.036765 28.709684 1.377719 1.976167 0.999320 119.537688 335.387094 0.379181 0.362785 -1.223731 -0.000099 -0.006975 -0.000465 0.006991 0.013831 -0.045393 0.039619 -0.087398 0.013387 -0.081458 0.012990 0.068468 31.324667 34.859500 2.112790 3.938173 29.562084 -0.342327 29.552416 0.007459 9 C 2.381978 10.226357 7.864219 0.325603 30.040098 0.34101726E+03 0.76036245E+04 8.722903 6.608285 0.011024 2.028098 0.999288 25.241652 72.476632 0.572044 0.480211 -1.019037 0.017285 0.011834 0.018054 0.027654 0.035369 -0.105312 0.028930 -0.105909 -0.089499 -0.148900 0.069778 0.079122 9.792774 13.316883 -1.577109 5.947301 6.376810 -1.337080 9.684629 -0.002312 10 C 2.843006 8.017799 12.061980 0.343116 32.202052 0.34937824E+03 0.78814931E+04 9.352046 6.820690 -0.231217 1.951646 0.998617 25.741306 75.719924 0.543753 0.499335 -1.003487 -0.021301 -0.028097 0.006353 0.035826 -0.055608 -0.048223 -0.085828 0.154207 -0.001915 -0.155476 0.053246 0.102229 10.916352 6.825950 2.886532 2.742185 12.329668 6.573296 13.593438 -0.001168 11 C 1.429187 5.214111 8.162578 0.314877 34.185395 0.38120336E+03 0.87887202E+04 9.690149 7.100580 -0.265022 1.928685 0.998182 26.671216 79.308794 0.535642 0.495978 -1.005201 -0.008429 -0.002937 -0.027713 0.029115 -0.033867 0.073978 0.102342 0.084828 0.040350 -0.152734 0.037223 0.115512 11.231273 8.199857 4.041120 -2.227332 16.155715 -5.446370 9.338247 -0.000903 12 C 6.346819 8.011817 7.725411 0.307944 32.363408 0.37945589E+03 0.87036367E+04 9.210199 6.999855 -0.199335 1.944335 0.999089 26.442477 77.412833 0.551466 0.484226 -1.015283 0.005070 -0.026018 0.017009 0.031495 -0.043537 0.045157 0.099237 0.082695 0.050444 -0.142870 0.051550 0.091320 10.318735 8.560070 3.628905 -2.784174 13.550134 -5.123930 8.846001 -0.004218 13 C 5.301822 2.749857 8.090781 0.325620 30.039559 0.34101046E+03 0.76034394E+04 8.722818 6.608233 0.010996 2.028097 0.999288 25.241427 72.475962 0.572044 0.480213 -1.019035 -0.017297 0.011844 -0.018057 0.027668 -0.035381 -0.105298 -0.028920 -0.105928 -0.089535 -0.148894 0.069751 0.079142 9.792671 13.316732 1.577082 5.947217 6.376749 1.337057 9.684531 -0.002265 14 C 4.840794 0.541299 3.893020 0.343105 32.201884 0.34937515E+03 0.78814020E+04 9.351985 6.820632 -0.231161 1.951664 0.998617 25.741235 75.719491 0.543759 0.499331 -1.003489 0.021301 -0.028104 -0.006350 0.035831 0.055601 -0.048236 0.085805 0.154255 -0.001956 -0.155469 0.053206 0.102263 10.916306 6.825924 -2.886537 2.742186 12.329640 -6.573288 13.593356 -0.001095 15 C 6.254613 12.690611 7.792422 0.314861 34.186341 0.38121506E+03 0.87890586E+04 9.690331 7.100692 -0.265067 1.928661 0.998182 26.671603 79.310286 0.535638 0.495978 -1.005201 0.008433 -0.002943 0.027714 0.029118 0.033861 0.073990 -0.102340 0.084841 0.040351 -0.152737 0.037213 0.115524 11.231503 8.199998 -4.041223 -2.227383 16.156086 5.446509 9.338425 -0.000926 16 C 1.336981 0.535317 8.229589 0.307947 32.363402 0.37945572E+03 0.87036181E+04 9.210112 6.999792 -0.199256 1.944358 0.999090 26.442489 77.412400 0.551476 0.484217 -1.015289 -0.005064 -0.026012 -0.017009 0.031489 0.043522 0.045162 -0.099240 0.082674 0.050500 -0.142862 0.051522 0.091340 10.318637 8.559979 -3.628860 -2.784143 13.549999 5.123882 8.845932 -0.004228 17 C 1.459922 10.226357 15.841719 0.325667 30.038520 0.34099806E+03 0.76031001E+04 8.722643 6.608132 0.010965 2.028093 0.999288 25.241021 72.474698 0.572045 0.480216 -1.019033 -0.017291 0.011846 0.018054 0.027663 -0.035398 0.105286 0.028921 -0.105968 -0.089618 -0.148902 0.069723 0.079179 9.792449 13.316375 1.577036 -5.947018 6.376652 -1.337019 9.684320 -0.002417 18 C 0.998894 8.017799 4.084480 0.343079 32.203827 0.34939858E+03 0.78820705E+04 9.352414 6.820901 -0.231225 1.951627 0.998617 25.741981 75.722600 0.543743 0.499337 -1.003485 0.021307 -0.028101 0.006333 0.035830 0.055605 0.048229 -0.085803 0.154267 -0.001956 -0.155470 0.053205 0.102265 10.916841 6.826205 -2.886715 -2.742356 12.330246 6.573685 13.594071 -0.001060 19 C 2.412713 5.214111 0.185078 0.314872 34.185326 0.38120173E+03 0.87886696E+04 9.690099 7.100537 -0.265025 1.928682 0.998182 26.671261 79.308762 0.535647 0.495974 -1.005204 0.008432 -0.002954 -0.027727 0.029131 0.033857 -0.073997 0.102338 0.084843 0.040334 -0.152737 0.037208 0.115529 11.231223 8.199815 -4.041110 2.227328 16.155637 -5.446346 9.338217 -0.001000 20 C 5.178881 8.011817 15.702911 0.307950 32.362031 0.37943773E+03 0.87030895E+04 9.209826 6.999605 -0.199180 1.944391 0.999090 26.441732 77.409299 0.551487 0.484215 -1.015292 -0.005060 -0.026006 0.016999 0.031479 0.043498 -0.045176 0.099264 0.082650 0.050527 -0.142871 0.051491 0.091379 10.318301 8.559690 -3.628701 2.784023 13.549549 -5.123681 8.845664 -0.004361 21 C 6.223878 2.749857 0.113281 0.325623 30.038488 0.34099651E+03 0.76030364E+04 8.722538 6.608043 0.011101 2.028135 0.999289 25.240932 72.473663 0.572060 0.480205 -1.019041 0.017281 0.011834 -0.018052 0.027651 0.035373 0.105299 -0.028941 -0.105926 -0.089553 -0.148899 0.069767 0.079133 9.792346 13.316260 -1.577020 -5.946981 6.376550 1.337007 9.684229 -0.002365 22 C 6.684906 0.541299 11.870520 0.343099 32.203400 0.34939329E+03 0.78819179E+04 9.352307 6.820834 -0.231180 1.951649 0.998617 25.741808 75.721826 0.543747 0.499335 -1.003487 -0.021306 -0.028098 -0.006331 0.035827 -0.055603 0.048221 0.085810 0.154227 -0.001934 -0.155462 0.053223 0.102239 10.916702 6.826132 2.886665 -2.742313 12.330069 -6.573581 13.593906 -0.001105 23 C 5.271087 12.690611 15.769922 0.314885 34.184458 0.38119193E+03 0.87883898E+04 9.689994 7.100490 -0.265040 1.928686 0.998181 26.670781 79.307165 0.535644 0.495980 -1.005200 -0.008426 -0.002954 0.027725 0.029127 -0.033866 -0.073978 -0.102354 0.084814 0.040368 -0.152742 0.037222 0.115520 11.231068 8.199714 4.041015 2.227274 16.155400 5.446241 9.338091 -0.001044 24 C 2.504919 0.535317 0.252089 0.307974 32.362083 0.37943791E+03 0.87031114E+04 9.209926 6.999672 -0.199321 1.944352 0.999089 26.441754 77.409923 0.551476 0.484224 -1.015285 0.005059 -0.026016 -0.017001 0.031488 -0.043518 -0.045163 -0.099242 0.082678 0.050446 -0.142864 0.051530 0.091334 10.318415 8.559790 3.628761 2.784067 13.549698 5.123752 8.845757 -0.004292 25 S 3.626754 9.988604 8.928418 -0.193455 142.192641 0.36765164E+04 0.13935321E+06 18.666255 16.659345 1.290827 2.050472 0.999652 73.165208 222.345013 0.570841 0.283081 -1.239651 0.153961 0.001627 0.074557 0.171071 -0.071914 0.364315 -0.147107 0.143120 -0.271762 -0.382357 -0.056138 0.438495 19.837603 22.442106 -1.381987 6.412813 18.922163 -2.801858 18.148540 0.012448 26 S 2.295151 6.724364 11.123826 -0.228549 172.466997 0.42711477E+04 0.16850558E+06 21.551204 18.128661 0.803414 1.897696 0.999527 77.007861 240.760623 0.538045 0.288548 -1.230581 -0.072631 -0.114628 -0.077269 0.156158 0.214780 -0.001538 0.300731 -0.307453 0.460165 -0.387093 -0.062321 0.449414 24.268705 16.928975 5.864389 2.469776 24.275323 9.093471 31.601817 0.023593 27 S 1.925560 6.453715 7.200491 -0.157503 150.322416 0.38055328E+04 0.14542789E+06 19.507541 17.026477 1.177457 2.026854 0.998993 72.470684 220.816057 0.561059 0.285671 -1.237381 -0.000814 0.148867 -0.122347 0.192694 0.246953 0.022030 -0.256779 -0.296680 -0.060336 -0.357150 -0.053907 0.411057 21.202158 17.285116 4.218877 -0.148401 25.010736 -6.473794 21.310622 0.030264 28 S 5.843530 6.661561 8.639632 -0.199824 159.256845 0.41288890E+04 0.16115804E+06 20.305524 17.760903 1.030306 1.968242 0.999523 75.177506 232.078158 0.547721 0.286502 -1.235537 -0.003393 -0.162887 0.067016 0.176167 0.074734 -0.230135 -0.336519 -0.156389 -0.617869 -0.459379 0.002866 0.456513 21.891390 24.546529 1.099759 -4.062509 25.080635 -5.510764 16.047007 0.021363 29 S 4.057046 2.512104 7.026582 -0.193517 142.201322 0.36768182E+04 0.13936754E+06 18.666978 16.660010 1.290781 2.050447 0.999652 73.167740 222.355167 0.570830 0.283080 -1.239651 -0.153963 0.001653 -0.074512 0.171054 0.071867 0.364402 0.147182 0.143007 -0.272039 -0.382530 -0.056019 0.438549 19.838354 22.442907 1.382017 6.413007 18.922935 2.801982 18.149220 0.012590 30 S 5.388649 14.200864 4.831174 -0.228575 172.466591 0.42711244E+04 0.16850450E+06 21.551263 18.128677 0.803401 1.897692 0.999527 77.007375 240.759306 0.538041 0.288550 -1.230578 0.072635 -0.114605 0.077245 0.156131 -0.214774 -0.001618 -0.300766 -0.307235 0.459994 -0.387089 -0.062274 0.449363 24.268834 16.929031 -5.864475 2.469851 24.275560 -9.093622 31.601912 0.023689 31 S 5.758240 13.930215 8.754509 -0.157451 150.317880 0.38053742E+04 0.14542023E+06 19.507110 17.026075 1.177462 2.026863 0.998993 72.469678 220.811411 0.561068 0.285669 -1.237384 0.000820 0.148883 0.122369 0.192720 -0.246976 0.022080 0.256811 -0.296621 -0.060358 -0.357210 -0.053853 0.411064 21.201710 17.284678 -4.218794 -0.148437 25.010278 6.473718 21.310174 0.030230 32 S 1.840270 14.138061 7.315368 -0.199763 159.249544 0.41286429E+04 0.16114607E+06 20.304998 17.760450 1.030356 1.968264 0.999523 75.175287 232.069781 0.547724 0.286505 -1.235534 0.003413 -0.162863 -0.067032 0.176151 -0.074776 -0.230063 0.336429 -0.156417 -0.617501 -0.459191 0.002759 0.456432 21.890823 24.545735 -1.099762 -4.062400 25.080070 5.510669 16.046662 0.021489 33 S 0.215146 9.988604 0.950918 -0.193639 142.208567 0.36770701E+04 0.13937947E+06 18.667562 16.660545 1.290779 2.050432 0.999652 73.170094 222.364246 0.570823 0.283079 -1.239652 -0.154005 0.001697 0.074504 0.171088 0.071795 -0.364520 -0.147209 0.142837 -0.272368 -0.382735 -0.055852 0.438587 19.838962 22.443458 1.382016 -6.413132 18.923705 -2.802084 18.149722 0.012390 34 S 1.546749 6.724364 3.146326 -0.228447 172.462934 0.42710033E+04 0.16849825E+06 21.550681 18.128166 0.803422 1.897701 0.999527 77.007851 240.758413 0.538061 0.288542 -1.230589 0.072638 -0.114560 -0.077298 0.156126 -0.214787 0.001601 0.300805 -0.307321 0.460041 -0.387123 -0.062308 0.449431 24.268176 16.928559 -5.864340 -2.469861 24.274997 9.093457 31.600971 0.023685 35 S 1.916340 6.453715 15.177992 -0.157485 150.314415 0.38052462E+04 0.14541409E+06 19.506835 17.025804 1.177600 2.026902 0.998994 72.468618 220.807045 0.561072 0.285669 -1.237383 0.000816 0.148864 -0.122383 0.192714 -0.246975 -0.022093 -0.256800 -0.296588 -0.060419 -0.357206 -0.053838 0.411044 21.201444 17.284361 -4.218828 0.148527 25.010023 -6.473691 21.309949 0.030241 36 S 5.682170 6.661561 0.662133 -0.199720 159.237934 0.41282757E+04 0.16112820E+06 20.304177 17.759800 1.030403 1.968294 0.999523 75.171715 232.056459 0.547727 0.286509 -1.235529 0.003443 -0.162901 0.066958 0.176159 -0.074817 0.229974 -0.336279 -0.156475 -0.617125 -0.458951 0.002649 0.456302 21.889885 24.544569 -1.099661 4.062170 25.079014 -5.510386 16.046073 0.021509 37 S 7.468654 2.512104 15.004082 -0.193564 142.198898 0.36767444E+04 0.13936419E+06 18.666959 16.660017 1.290765 2.050446 0.999652 73.166177 222.350740 0.570821 0.283086 -1.239643 0.153981 0.001657 -0.074529 0.171078 -0.071897 -0.364337 0.147093 0.143004 -0.271900 -0.382412 -0.056061 0.438474 19.838323 22.442836 -1.381997 -6.412974 18.922900 2.801991 18.149233 0.012560 38 S 6.137051 14.200864 12.808674 -0.228471 172.463940 0.42710378E+04 0.16850001E+06 21.550820 18.128298 0.803426 1.897700 0.999527 77.007815 240.758913 0.538056 0.288544 -1.230586 -0.072627 -0.114565 0.077293 0.156122 0.214775 0.001561 -0.300775 -0.307416 0.460064 -0.387099 -0.062334 0.449433 24.268316 16.928682 5.864311 -2.469805 24.274983 -9.093427 31.601283 0.023597 39 S 5.767460 13.930215 0.777008 -0.157500 150.312907 0.38052169E+04 0.14541255E+06 19.506594 17.025651 1.177654 2.026918 0.998994 72.468773 220.806528 0.561079 0.285667 -1.237388 -0.000794 0.148856 0.122388 0.192712 0.246975 -0.022002 0.256751 -0.296780 -0.060234 -0.357146 -0.053932 0.411078 21.201123 17.284210 4.218648 0.148439 25.009588 6.473511 21.309572 0.030251 40 S 2.001630 14.138061 15.292867 -0.199823 159.254219 0.41288209E+04 0.16115474E+06 20.305355 17.760809 1.030328 1.968250 0.999523 75.176726 232.075392 0.547720 0.286504 -1.235535 -0.003418 -0.162893 -0.066946 0.176146 0.074756 0.230089 0.336458 -0.156424 -0.617684 -0.459267 0.002806 0.456460 21.891167 24.546244 1.099698 4.062461 25.080347 5.510631 16.046910 0.021425 41 N 1.559811 10.398316 7.143054 -0.434359 43.825139 0.57231954E+03 0.14126908E+05 10.129616 7.764088 0.565256 2.166728 0.999319 30.376475 83.817451 0.628238 0.394979 -1.100160 -0.017333 -0.002434 0.011511 0.020949 0.027272 -0.125919 0.040436 -0.125511 -0.110391 -0.175445 0.077599 0.097846 11.426631 15.857566 -1.026405 6.452279 7.615483 -0.659516 10.806845 0.033620 42 N 3.173409 8.858157 12.674652 -0.449051 49.239217 0.59242361E+03 0.14802743E+05 11.135215 7.984178 0.302636 2.078579 0.998904 31.065232 87.255872 0.607487 0.403515 -1.090390 -0.020569 -0.016627 0.037934 0.046244 -0.069881 -0.045237 -0.085796 0.176666 0.030461 -0.169200 0.058156 0.111044 13.358894 8.432009 3.592995 3.825996 14.717556 8.169953 16.927117 0.020056 43 N 1.083416 4.366276 8.823115 -0.458775 55.002802 0.66579184E+03 0.17118185E+05 11.979495 8.469566 0.227155 2.046541 0.998311 31.924321 90.776608 0.589619 0.404031 -1.090711 -0.001868 -0.023653 -0.038105 0.044888 -0.023484 0.070139 0.112933 0.080935 -0.005644 -0.156077 0.038102 0.117976 14.527633 10.953249 6.271156 -2.989941 21.967383 -6.479546 10.662267 0.026361 44 N 6.684906 8.895540 7.138267 -0.422078 46.131762 0.60461073E+03 0.15178395E+05 10.604188 8.067507 0.198065 2.046916 0.998846 30.977298 87.101593 0.604397 0.403677 -1.090709 0.020530 0.019292 0.013612 0.031289 -0.043978 0.043583 0.124543 0.102893 0.050320 -0.169513 0.059236 0.110277 12.021967 10.105386 4.389568 -3.396415 15.757535 -5.463186 10.202980 0.038954 45 N 6.123989 2.921816 8.811946 -0.434398 43.825854 0.57233107E+03 0.14127256E+05 10.129689 7.764141 0.565412 2.166768 0.999319 30.376839 83.818494 0.628239 0.394976 -1.100163 0.017334 -0.002414 -0.011493 0.020938 -0.027279 -0.125918 -0.040420 -0.125558 -0.110471 -0.175459 0.077617 0.097841 11.426717 15.857704 1.026407 6.452342 7.615522 0.659516 10.806924 0.033645 46 N 4.510391 1.381657 3.280348 -0.449022 49.240485 0.59243554E+03 0.14803180E+05 11.135652 7.984430 0.302216 2.078459 0.998903 31.065078 87.257087 0.607455 0.403532 -1.090373 0.020540 -0.016640 -0.037954 0.046252 0.069869 -0.045253 0.085728 0.176786 0.030429 -0.169179 0.058071 0.111107 13.359489 8.432340 -3.593205 3.826217 14.718221 -8.170411 16.927906 0.020167 47 N 6.600384 11.842776 7.131885 -0.458751 55.001545 0.66577320E+03 0.17117591E+05 11.979344 8.469463 0.226994 2.046503 0.998310 31.923861 90.775071 0.589621 0.404033 -1.090710 0.001873 -0.023649 0.038110 0.044891 0.023472 0.070144 -0.112918 0.080924 -0.005612 -0.156058 0.038079 0.117979 14.527453 10.953103 -6.271063 -2.989899 21.967104 6.479467 10.662151 0.026316 48 N 0.998894 1.419040 8.816733 -0.422037 46.131996 0.60461331E+03 0.15178531E+05 10.604432 8.067687 0.197690 2.046808 0.998845 30.976994 87.101972 0.604369 0.403693 -1.090694 -0.020523 0.019302 -0.013608 0.031287 0.043955 0.043579 -0.124534 0.102876 0.050373 -0.169490 0.059207 0.110283 12.022249 10.105638 -4.389680 -3.396517 15.757887 5.463324 10.203222 0.039021 49 N 2.282089 10.398316 15.120554 -0.434468 43.828325 0.57237313E+03 0.14128542E+05 10.130017 7.764395 0.565482 2.166772 0.999319 30.378023 83.822274 0.628233 0.394973 -1.100166 0.017351 -0.002427 0.011508 0.020962 -0.027293 0.125913 0.040412 -0.125582 -0.110634 -0.175472 0.077637 0.097835 11.427088 15.858207 1.026448 -6.452553 7.615792 -0.659534 10.807264 0.033615 50 N 0.668491 8.858157 4.697152 -0.448959 49.235375 0.59236270E+03 0.14800878E+05 11.134825 7.983882 0.302207 2.078488 0.998902 31.063335 87.250261 0.607483 0.403526 -1.090379 0.020525 -0.016614 0.037936 0.046222 0.069852 0.045251 -0.085723 0.176746 0.030368 -0.169150 0.058059 0.111091 13.358437 8.431752 -3.592906 -3.825871 14.717123 8.169670 16.926437 0.020045 51 N 2.758484 4.366276 0.845615 -0.458822 55.007638 0.66585914E+03 0.17120397E+05 11.980316 8.470093 0.226978 2.046466 0.998311 31.925765 90.782842 0.589589 0.404041 -1.090702 0.001868 -0.023670 -0.038141 0.044927 0.023471 -0.070167 0.112926 0.080953 -0.005675 -0.156081 0.038085 0.117996 14.528698 10.954054 -6.271725 2.990187 21.969076 -6.480026 10.662962 0.026410 52 N 4.840794 8.895540 15.115767 -0.422008 46.131320 0.60460539E+03 0.15178297E+05 10.604444 8.067723 0.197397 2.046728 0.998845 30.976525 87.100820 0.604357 0.403702 -1.090687 -0.020544 0.019299 0.013628 0.031309 0.043899 -0.043565 0.124552 0.102856 0.050416 -0.169472 0.059157 0.110316 12.022257 10.105661 -4.389656 3.396514 15.757881 -5.463290 10.203229 0.038973 53 N 5.401711 2.921816 0.834446 -0.434400 43.827046 0.57235057E+03 0.14127890E+05 10.130007 7.764380 0.565114 2.166676 0.999319 30.377050 83.820149 0.628215 0.394987 -1.100153 -0.017354 -0.002447 -0.011523 0.020975 0.027269 0.125909 -0.040457 -0.125514 -0.110485 -0.175447 0.077583 0.097864 11.427086 15.858231 -1.026461 -6.452571 7.615760 0.659542 10.807267 0.033678 54 N 7.015309 1.381657 11.257848 -0.448980 49.236443 0.59237780E+03 0.14801345E+05 11.134950 7.983965 0.302390 2.078533 0.998903 31.063790 87.251716 0.607483 0.403524 -1.090381 -0.020541 -0.016603 -0.037934 0.046223 -0.069869 0.045243 0.085754 0.176691 0.030409 -0.169167 0.058104 0.111063 13.358589 8.431839 3.592943 -3.825926 14.717248 -8.169774 16.926680 0.020096 55 N 4.925316 11.842776 15.109385 -0.458854 55.005517 0.66583762E+03 0.17119625E+05 11.979768 8.469787 0.227396 2.046592 0.998312 31.925542 90.780232 0.589620 0.404025 -1.090718 -0.001861 -0.023667 0.038138 0.044924 -0.023476 -0.070142 -0.112970 0.080953 -0.005618 -0.156111 0.038102 0.118009 14.527951 10.953515 6.271288 2.989983 21.967868 6.479623 10.662469 0.026369 56 N 2.843006 1.419040 0.839233 -0.422069 46.131147 0.60460215E+03 0.15178131E+05 10.604148 8.067492 0.198050 2.046918 0.998845 30.976928 87.100500 0.604392 0.403681 -1.090705 0.020537 0.019299 -0.013616 0.031299 -0.043962 -0.043583 -0.124561 0.102906 0.050341 -0.169525 0.059228 0.110297 12.021914 10.105339 4.389530 3.396403 15.757449 5.463149 10.202955 0.039016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.997021 The total net atomic charge of the unit cell is 0.000000 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= 71165 The rms potential error without charges in kcal/mol is= 3.82180 The rms potential error with partial charges in kcal/mol is= 1.69354 The RRMSE value at monopole order= 0.44313 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.67655 The RRMSE value at monopole order with cloud penetration is= 0.43868 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.76161 The RRMSE value at dipole order= 0.46094 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.74410 The RRMSE value at dipole order with cloud penetration= 0.45635 ****************************************************** 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.