108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.396600 0.000000 0.000000 }, { 0.000000 11.478700 0.000000 }, { 0.000000 0.000000 16.877500 }] Cr 0.000000 5.739350 8.438750 1.187902 Cr 0.000000 0.000000 0.000000 1.187903 Cr 5.698300 5.739350 0.000000 1.187906 Cr 5.698300 0.000000 8.438750 1.187895 C 8.793617 6.930839 9.869962 0.364184 C 7.227724 8.707742 9.962788 0.332776 C 8.046000 5.882834 12.322263 0.253156 C 6.246476 7.092689 14.026890 0.375938 C 5.696021 8.834008 12.452219 0.266615 C 7.774761 7.573646 10.600758 -0.142712 C 7.397533 7.113350 11.869946 0.070783 C 6.458453 7.658589 12.737449 -0.114903 C 2.602983 10.287211 1.431212 0.364184 C 4.168876 8.510308 1.524038 0.332769 C 3.350600 11.335216 3.883513 0.253157 C 5.150124 10.125361 5.588140 0.375944 C 5.700579 8.384042 4.013470 0.266617 C 3.621839 9.644404 2.162008 -0.142705 C 3.999067 10.104700 3.431196 0.070779 C 4.938147 9.559461 4.298699 -0.114906 C 3.095317 4.547861 15.446288 0.364180 C 1.529424 2.770958 15.353462 0.332764 C 2.347700 5.595866 12.993987 0.253157 C 0.548176 4.386011 11.289360 0.375939 C -0.002279 2.644692 12.864030 0.266615 C 2.076461 3.905054 14.715492 -0.142707 C 1.699233 4.365350 13.446304 0.070786 C 0.760153 3.820111 12.578801 -0.114904 C 8.301283 1.191489 7.007538 0.364186 C 9.867176 2.968392 6.914712 0.332755 C 9.048900 0.143484 4.555237 0.253154 C 10.848424 1.353339 2.850610 0.375941 C 0.002279 3.094658 4.425281 0.266613 C 9.320139 1.834296 6.276742 -0.142705 C 9.697367 1.374000 5.007554 0.070787 C 10.636447 1.919239 4.140051 -0.114900 C 2.602983 4.547861 7.007538 0.364183 C 4.168876 2.770958 6.914712 0.332776 C 3.350600 5.595866 4.555237 0.253156 C 5.150124 4.386011 2.850610 0.375938 C 5.700579 2.644692 4.425281 0.266615 C 3.621839 3.905054 6.276742 -0.142713 C 3.999067 4.365350 5.007554 0.070783 C 4.938147 3.820111 4.140051 -0.114903 C 8.793617 1.191489 15.446288 0.364183 C 7.227724 2.968392 15.353462 0.332768 C 8.046000 0.143484 12.993987 0.253157 C 6.246476 1.353339 11.289360 0.375944 C 5.696021 3.094658 12.864030 0.266616 C 7.774761 1.834296 14.715492 -0.142705 C 7.397533 1.374000 13.446304 0.070779 C 6.458453 1.919239 12.578801 -0.114905 C 8.301283 6.930839 1.431212 0.364180 C 9.867176 8.707742 1.524038 0.332764 C 9.048900 5.882834 3.883513 0.253157 C 10.848424 7.092689 5.588140 0.375939 C 0.002279 8.834008 4.013470 0.266615 C 9.320139 7.573646 2.162008 -0.142708 C 9.697367 7.113350 3.431196 0.070786 C 10.636447 7.658589 4.298699 -0.114904 C 3.095317 10.287211 9.869962 0.364186 C 1.529424 8.510308 9.962788 0.332754 C 2.347700 11.335216 12.322263 0.253153 C 0.548176 10.125361 14.026890 0.375941 C -0.002279 8.384042 12.452219 0.266613 C 2.076461 9.644404 10.600758 -0.142705 C 1.699233 10.104700 11.869946 0.070787 C 0.760153 9.559461 12.737449 -0.114900 N 9.634686 6.445290 9.257309 -0.444274 N 6.818586 9.615707 9.373764 -0.429176 N 8.529215 4.910588 12.666564 -0.329022 N 6.077807 6.684047 15.075489 -0.436764 N 5.057811 9.761486 12.259816 -0.360551 N 1.761914 10.772760 0.818559 -0.444271 N 4.578014 7.602343 0.935013 -0.429189 N 2.867385 0.828762 4.227814 -0.329028 N 5.318793 10.534003 6.636739 -0.436764 N 6.338789 7.456564 3.821066 -0.360551 N 3.936386 5.033410 16.058941 -0.444268 N 1.120286 1.862993 15.942486 -0.429180 N 2.830915 6.568112 12.649686 -0.329023 N 0.379507 4.794653 10.240761 -0.436765 N 10.756111 1.717214 13.056434 -0.360550 N 7.460214 0.705940 7.620191 -0.444267 N 10.276314 3.876357 7.503737 -0.429166 N 8.565685 10.649938 4.210936 -0.329022 N 11.017093 0.944697 1.802011 -0.436760 N 0.640489 4.022136 4.617684 -0.360549 N 1.761914 5.033410 7.620191 -0.444274 N 4.578014 1.862993 7.503737 -0.429175 N 2.867385 6.568112 4.210936 -0.329021 N 5.318793 4.794653 1.802011 -0.436764 N 6.338789 1.717214 4.617684 -0.360551 N 9.634686 0.705940 16.058941 -0.444271 N 6.818586 3.876357 15.942486 -0.429189 N 8.529215 10.649938 12.649686 -0.329028 N 6.077807 0.944697 10.240761 -0.436764 N 5.057811 4.022136 13.056434 -0.360551 N 7.460214 6.445290 0.818559 -0.444268 N 10.276314 9.615707 0.935013 -0.429180 N 8.565685 4.910588 4.227814 -0.329022 N 11.017093 6.684047 6.636739 -0.436765 N 0.640489 9.761486 3.821066 -0.360550 N 3.936386 10.772760 9.257309 -0.444267 N 1.120286 7.602343 9.373764 -0.429166 N 2.830915 0.828762 12.666564 -0.329022 N 0.379507 10.534003 15.075489 -0.436760 N 10.756111 7.456564 12.259816 -0.360549 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 Cr 0.000000 5.739350 8.438750 1.187902 160.209673 0.20567255E+04 0.65958170E+05 22.855212 14.511034 1.552397 2.330006 0.997561 46.135879 120.049495 0.497465 0.383930 -1.174187 -0.000000 0.000000 0.000000 0.000000 -0.039799 -0.023051 -0.040320 0.070297 0.106871 -0.088194 0.034373 0.053821 31.624614 27.056493 -4.849645 -2.015366 24.805844 4.321640 43.011506 3.514389 2 Cr 0.000000 0.000000 0.000000 1.187903 160.214870 0.20568151E+04 0.65961456E+05 22.855173 14.510991 1.552437 2.330017 0.997561 46.137230 120.051578 0.497486 0.383911 -1.174207 0.000000 0.000000 0.000000 0.000000 -0.039882 0.023094 0.040375 0.070403 0.106982 -0.088337 0.034447 0.053890 31.624570 27.056485 -4.849677 2.015406 24.805784 -4.321623 43.011441 3.514682 3 Cr 5.698300 5.739350 0.000000 1.187906 160.218209 0.20568780E+04 0.65963729E+05 22.855065 14.510923 1.552473 2.330029 0.997561 46.138186 120.052815 0.497504 0.383895 -1.174223 -0.000000 0.000000 0.000000 0.000000 0.039953 0.023127 -0.040420 0.070474 0.107064 -0.088448 0.034508 0.053940 31.624408 27.056312 4.849624 2.015338 24.805669 4.321569 43.011241 3.514561 4 Cr 5.698300 0.000000 8.438750 1.187895 160.217146 0.20568521E+04 0.65962875E+05 22.855260 14.511041 1.552500 2.330032 0.997561 46.137743 120.052739 0.497490 0.383906 -1.174211 0.000000 -0.000000 0.000000 0.000000 0.039883 -0.023102 0.040412 0.070407 0.106963 -0.088360 0.034456 0.053904 31.624690 27.056545 4.849696 -2.015375 24.805850 -4.321585 43.011673 3.513865 5 C 8.793617 6.930839 9.869962 0.364184 38.223785 0.31174428E+03 0.67679890E+04 10.088577 6.225169 0.109503 2.073567 0.999761 23.941246 66.900499 0.605215 0.466160 -1.030987 -0.019604 0.019079 0.017559 0.032506 0.040912 0.060241 -0.074232 -0.109051 0.079670 -0.127882 0.018665 0.109216 12.952783 17.372136 -6.808812 -7.996503 9.690358 4.638868 11.795857 0.040079 6 C 7.227724 8.707742 9.962788 0.332776 36.236667 0.32072540E+03 0.70027441E+04 9.700314 6.288198 0.100068 2.068449 0.999401 24.170454 67.423592 0.606765 0.462328 -1.034568 0.022707 -0.032364 0.033194 0.051622 0.037351 -0.063028 0.056007 0.100157 0.113376 -0.118145 0.018890 0.099256 11.996304 8.975210 -6.281133 3.338475 16.939322 -6.805456 10.074381 0.015494 7 C 8.046000 5.882834 12.322263 0.253156 34.526699 0.37335026E+03 0.85006332E+04 9.555212 6.899727 -0.293712 1.928609 0.998492 25.796710 74.431689 0.562591 0.478166 -1.021875 -0.019122 0.061420 -0.017545 0.066678 0.054002 -0.031056 0.044359 0.082512 0.178934 -0.114294 0.036627 0.077667 10.954851 8.769196 -5.093823 1.206867 16.948905 -4.029208 7.146451 -0.000502 8 C 6.246476 7.092689 14.026890 0.375938 37.292252 0.31182423E+03 0.67892935E+04 10.058977 6.306396 0.068739 2.068839 0.999495 23.875804 67.432811 0.588176 0.478282 -1.021504 -0.005013 0.013314 -0.030297 0.033471 -0.049891 0.010317 0.058120 0.018746 -0.298443 -0.124576 0.019343 0.105233 12.745550 6.617217 1.512449 -3.697731 9.379024 -7.336297 22.240409 0.041184 9 C 5.696021 8.834008 12.452219 0.266615 35.822431 0.35782992E+03 0.80580239E+04 9.724244 6.715856 -0.055204 2.002427 0.999208 25.568566 73.272919 0.575436 0.472669 -1.025242 0.038497 -0.057993 0.008695 0.070148 0.049041 -0.040331 0.016983 0.052361 0.224648 -0.100382 0.009527 0.090855 11.459583 11.043734 -7.225870 1.770538 16.690540 -3.272808 6.644475 0.000907 10 C 7.774761 7.573646 10.600758 -0.142712 51.959352 0.46898296E+03 0.11151861E+05 11.628419 7.119715 0.013184 1.998670 0.997982 28.622628 80.731566 0.635501 0.405321 -1.079561 -0.002479 0.020935 0.013517 0.025042 -0.060145 -0.041111 -0.022305 -0.011171 0.011398 -0.085596 0.024037 0.061560 14.946845 13.849256 -5.240204 -4.333000 14.099126 -3.377780 16.892154 0.004621 11 C 7.397533 7.113350 11.869946 0.070783 46.157038 0.45066093E+03 0.10684657E+05 11.163103 7.182360 -0.092227 1.963534 0.999376 27.936295 80.503805 0.601838 0.429255 -1.056747 0.007127 0.011816 -0.005349 0.014800 -0.019877 0.026769 -0.016662 -0.024710 -0.083723 -0.044020 -0.003926 0.047947 14.090331 12.570745 -3.416378 -5.829870 12.636448 -2.725047 17.063801 0.003967 12 C 6.458453 7.658589 12.737449 -0.114903 51.086099 0.47850277E+03 0.11453442E+05 11.580327 7.243600 0.030781 2.010219 0.997857 28.535493 81.165069 0.622299 0.411203 -1.073999 -0.015617 0.023491 -0.009448 0.029749 -0.039695 -0.022480 -0.039845 -0.027041 0.094145 -0.074463 0.016461 0.058003 14.629955 12.704280 -4.449181 -4.457277 14.248827 -3.554920 16.936757 0.007282 13 C 2.602983 10.287211 1.431212 0.364184 38.223943 0.31174529E+03 0.67680181E+04 10.088610 6.225185 0.109504 2.073567 0.999761 23.941285 66.900704 0.605214 0.466161 -1.030986 0.019603 -0.019079 0.017558 0.032505 0.040912 -0.060242 0.074233 -0.109054 0.079670 -0.127883 0.018665 0.109218 12.952833 17.372207 -6.808846 7.996534 9.690396 -4.638886 11.795895 0.040120 14 C 4.168876 8.510308 1.524038 0.332769 36.236959 0.32072799E+03 0.70028179E+04 9.700380 6.288234 0.100052 2.068443 0.999401 24.170553 67.424046 0.606762 0.462330 -1.034567 -0.022707 0.032365 0.033194 0.051623 0.037351 0.063028 -0.056006 0.100157 0.113375 -0.118144 0.018889 0.099255 11.996392 8.975277 -6.281187 -3.338502 16.939447 6.805511 10.074453 0.015539 15 C 3.350600 11.335216 3.883513 0.253157 34.526700 0.37335017E+03 0.85006327E+04 9.555221 6.899732 -0.293720 1.928606 0.998492 25.796719 74.431786 0.562590 0.478167 -1.021875 0.019123 -0.061420 -0.017545 0.066678 0.054002 0.031056 -0.044359 0.082513 0.178931 -0.114295 0.036628 0.077667 10.954862 8.769209 -5.093832 -1.206867 16.948921 4.029209 7.146458 -0.000504 16 C 5.150124 10.125361 5.588140 0.375944 37.292312 0.31182462E+03 0.67893056E+04 10.058997 6.306404 0.068727 2.068835 0.999495 23.875820 67.432919 0.588175 0.478282 -1.021503 0.005014 -0.013312 -0.030298 0.033471 -0.049892 -0.010316 -0.058121 0.018745 -0.298443 -0.124576 0.019342 0.105234 12.745581 6.617229 1.512452 3.697741 9.379044 7.336320 22.240469 0.041146 17 C 5.700579 8.384042 4.013470 0.266617 35.822556 0.35783117E+03 0.80580613E+04 9.724274 6.715873 -0.055221 2.002420 0.999208 25.568622 73.273188 0.575434 0.472670 -1.025241 -0.038496 0.057993 0.008693 0.070148 0.049041 0.040331 -0.016983 0.052362 0.224651 -0.100383 0.009527 0.090856 11.459621 11.043768 -7.225896 -1.770545 16.690598 3.272823 6.644497 0.000899 18 C 3.621839 9.644404 2.162008 -0.142705 51.959063 0.46897932E+03 0.11151753E+05 11.628378 7.119687 0.013200 1.998677 0.997982 28.622506 80.731134 0.635503 0.405321 -1.079562 0.002480 -0.020936 0.013515 0.025043 -0.060144 0.041112 0.022305 -0.011169 0.011399 -0.085596 0.024037 0.061559 14.946798 13.849215 -5.240193 4.332986 14.099083 3.377768 16.892098 0.004652 19 C 3.999067 10.104700 3.431196 0.070779 46.157123 0.45066138E+03 0.10684672E+05 11.163126 7.182369 -0.092223 1.963535 0.999376 27.936307 80.503900 0.601837 0.429256 -1.056747 -0.007126 -0.011816 -0.005347 0.014798 -0.019876 -0.026770 0.016662 -0.024710 -0.083725 -0.044022 -0.003926 0.047947 14.090367 12.570777 -3.416391 5.829888 12.636477 2.725054 17.063847 0.003974 20 C 4.938147 9.559461 4.298699 -0.114906 51.086288 0.47850435E+03 0.11453492E+05 11.580362 7.243616 0.030773 2.010216 0.997857 28.535555 81.165357 0.622297 0.411203 -1.073998 0.015618 -0.023490 -0.009449 0.029749 -0.039695 0.022480 0.039846 -0.027041 0.094144 -0.074464 0.016461 0.058004 14.630005 12.704324 -4.449202 4.457295 14.248876 3.554931 16.936813 0.007279 21 C 3.095317 4.547861 15.446288 0.364180 38.223653 0.31174270E+03 0.67679480E+04 10.088567 6.225164 0.109510 2.073571 0.999761 23.941165 66.900304 0.605214 0.466162 -1.030985 -0.019605 -0.019080 -0.017556 0.032506 -0.040915 -0.060243 -0.074230 -0.109054 0.079663 -0.127884 0.018669 0.109215 12.952769 17.372117 6.808807 7.996487 9.690353 4.638861 11.795836 0.040123 22 C 1.529424 2.770958 15.353462 0.332764 36.236823 0.32072712E+03 0.70027916E+04 9.700343 6.288216 0.100062 2.068447 0.999401 24.170528 67.423863 0.606764 0.462328 -1.034568 0.022710 0.032368 -0.033194 0.051626 -0.037352 0.063026 0.056006 0.100155 0.113371 -0.118143 0.018892 0.099252 11.996341 8.975241 6.281157 -3.338485 16.939375 -6.805475 10.074408 0.015540 23 C 2.347700 5.595866 12.993987 0.253157 34.526563 0.37334862E+03 0.85005874E+04 9.555196 6.899717 -0.293719 1.928608 0.998492 25.796639 74.431472 0.562591 0.478167 -1.021875 -0.019124 -0.061421 0.017546 0.066679 -0.054003 0.031053 0.044359 0.082512 0.178926 -0.114294 0.036630 0.077664 10.954833 8.769185 5.093815 -1.206865 16.948875 -4.029198 7.146438 -0.000497 24 C 0.548176 4.386011 11.289360 0.375939 37.292248 0.31182467E+03 0.67893049E+04 10.058983 6.306400 0.068740 2.068839 0.999495 23.875809 67.432819 0.588176 0.478282 -1.021504 -0.005014 -0.013315 0.030300 0.033474 0.049885 -0.010320 0.058119 0.018746 -0.298439 -0.124575 0.019349 0.105226 12.745558 6.617218 -1.512448 3.697729 9.379033 -7.336307 22.240423 0.041161 25 C -0.002279 2.644692 12.864030 0.266615 35.822405 0.35782964E+03 0.80580174E+04 9.724248 6.715858 -0.055210 2.002425 0.999208 25.568555 73.272933 0.575435 0.472670 -1.025241 0.038497 0.057994 -0.008695 0.070149 -0.049041 0.040329 0.016982 0.052361 0.224646 -0.100382 0.009528 0.090853 11.459587 11.043738 7.225873 -1.770539 16.690546 -3.272810 6.644478 0.000899 26 C 2.076461 3.905054 14.715492 -0.142707 51.958881 0.46897797E+03 0.11151713E+05 11.628361 7.119683 0.013192 1.998675 0.997982 28.622441 80.730930 0.635502 0.405322 -1.079561 -0.002481 -0.020937 -0.013513 0.025043 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2.073564 0.999761 23.941223 66.900518 0.605213 0.466162 -1.030985 0.019603 0.019080 -0.017557 0.032505 -0.040914 0.060243 0.074230 -0.109054 0.079660 -0.127883 0.018669 0.109214 12.952812 17.372179 6.808837 -7.996518 9.690384 -4.638879 11.795873 0.040066 30 C 9.867176 2.968392 6.914712 0.332755 36.237231 0.32073132E+03 0.70029053E+04 9.700403 6.288249 0.100058 2.068442 0.999401 24.170696 67.424413 0.606764 0.462327 -1.034569 -0.022713 -0.032370 -0.033195 0.051630 -0.037352 -0.063026 -0.056006 0.100155 0.113372 -0.118144 0.018891 0.099252 11.996422 8.975299 6.281205 3.338511 16.939490 6.805529 10.074478 0.015495 31 C 9.048900 0.143484 4.555237 0.253154 34.526699 0.37335028E+03 0.85006351E+04 9.555221 6.899733 -0.293723 1.928605 0.998492 25.796708 74.431737 0.562590 0.478167 -1.021875 0.019123 0.061421 0.017546 0.066679 -0.054003 -0.031054 -0.044359 0.082513 0.178926 -0.114294 0.036630 0.077664 10.954862 8.769208 5.093831 1.206868 16.948920 4.029212 7.146460 -0.000505 32 C 10.848424 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0.15303028E+05 11.109751 7.937048 0.696533 2.194367 0.999693 30.704473 83.603001 0.636592 0.385397 -1.113384 -0.012206 0.001817 0.006706 0.014045 -0.059367 0.078548 0.105750 0.134873 0.106455 -0.182849 0.055452 0.127397 13.468824 9.913934 5.643583 -3.728947 17.981878 -7.522941 12.510661 0.036135 101 N 8.565685 4.910588 4.227814 -0.329022 36.921786 0.52897935E+03 0.12749974E+05 8.974723 7.405710 0.897595 2.275838 0.998893 29.294780 78.809378 0.653596 0.388800 -1.109062 -0.004280 0.020836 -0.001449 0.021320 -0.102132 0.044347 0.074003 0.156530 0.229154 -0.194206 0.087702 0.106504 9.742042 8.470609 3.068001 -0.806520 14.199230 -2.864713 6.556286 -0.000522 102 N 11.017093 6.684047 6.636739 -0.436765 57.190594 0.61910616E+03 0.15568892E+05 12.141675 8.081395 0.374713 2.104428 0.998948 30.739154 85.323551 0.615708 0.395584 -1.100873 0.003968 -0.003688 0.005220 0.007523 0.038129 -0.027506 0.076636 0.027950 -0.414089 -0.170670 0.058466 0.112203 15.274912 8.379915 -1.829919 3.877003 10.744666 -7.073979 26.700155 -0.011742 103 N 0.640489 9.761486 3.821066 -0.360550 40.172385 0.56539050E+03 0.13863239E+05 9.561220 7.708697 0.789399 2.242691 0.998246 29.735104 80.815112 0.633790 0.394135 -1.104735 -0.002277 -0.004103 -0.003216 0.005688 -0.101846 0.043791 0.018157 0.094591 0.315507 -0.170421 0.048202 0.122219 10.605000 11.422560 5.201421 -1.521138 13.778597 -2.079511 6.613843 0.003418 104 N 3.936386 10.772760 9.257309 -0.444267 58.529342 0.62510714E+03 0.15738204E+05 12.265411 8.080133 0.406970 2.107239 0.999334 30.939038 85.580862 0.621143 0.391664 -1.104988 -0.005961 0.006228 -0.003154 0.009180 -0.054637 0.089286 0.082743 -0.123660 0.081253 -0.165379 0.041899 0.123480 15.636775 20.191422 7.323140 -8.840722 11.754514 -5.697696 14.964391 -0.013683 105 N 1.120286 7.602343 9.373764 -0.429166 50.905669 0.61296466E+03 0.15302790E+05 11.109720 7.937024 0.696475 2.194353 0.999693 30.704209 83.602326 0.636590 0.385400 -1.113382 0.012201 -0.001830 0.006697 0.014038 -0.059357 -0.078541 -0.105738 0.134859 0.106445 -0.182828 0.055442 0.127386 13.468788 9.913907 5.643573 3.728936 17.981838 7.522919 12.510619 0.036072 106 N 2.830915 0.828762 12.666564 -0.329022 36.921876 0.52898090E+03 0.12750020E+05 8.974733 7.405717 0.897600 2.275839 0.998893 29.294838 78.809550 0.653596 0.388799 -1.109062 0.004281 -0.020838 -0.001450 0.021323 -0.102131 -0.044347 -0.074002 0.156532 0.229153 -0.194206 0.087702 0.106504 9.742052 8.470619 3.068008 0.806522 14.199244 2.864716 6.556293 -0.000522 107 N 0.379507 10.534003 15.075489 -0.436760 57.191001 0.61911033E+03 0.15569026E+05 12.141734 8.081430 0.374677 2.104416 0.998948 30.739253 85.323964 0.615706 0.395585 -1.100872 -0.003969 0.003689 0.005221 0.007524 0.038130 0.027504 -0.076633 0.027948 -0.414081 -0.170665 0.058462 0.112203 15.274991 8.379956 -1.829931 -3.877026 10.744715 7.074017 26.700301 -0.011695 108 N 10.756111 7.456564 12.259816 -0.360549 40.172426 0.56539112E+03 0.13863256E+05 9.561218 7.708695 0.789406 2.242693 0.998246 29.735148 80.815219 0.633791 0.394134 -1.104735 0.002278 0.004102 -0.003215 0.005688 -0.101845 -0.043792 -0.018157 0.094589 0.315510 -0.170420 0.048201 0.122220 10.604998 11.422558 5.201420 1.521133 13.778597 2.079505 6.613839 0.003434 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.071168 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= 76668 The rms potential error without charges in kcal/mol is= 2.43390 The rms potential error with partial charges in kcal/mol is= 0.78907 The RRMSE value at monopole order= 0.32420 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77203 The RRMSE value at monopole order with cloud penetration is= 0.31720 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.09717 The RRMSE value at dipole order= 0.45079 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08426 The RRMSE value at dipole order with cloud penetration= 0.44548 ****************************************************** 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.