112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.683100 0.000000 0.000000 }, { 3.553994 13.213491 0.000000 }, { 6.436808 4.934283 14.018366 }] Ho 12.448665 12.603004 -0.028597 2.066009 Ho 5.051666 6.932664 7.037780 2.066009 Ho 4.788429 0.610487 0.028597 2.066009 Ho 18.622236 11.215110 6.980586 2.066009 H 15.603838 10.792995 3.420481 0.135490 H 16.405763 6.895321 3.883087 0.138614 H 14.046345 8.122199 0.870541 0.143331 H 11.153510 9.087022 2.158828 0.145175 H 5.980043 3.415654 3.588702 0.135490 H 9.535659 1.628885 3.126096 0.138614 H 8.963714 4.225991 6.138642 0.143331 H 8.783377 7.270142 4.850355 0.145175 H 8.070064 7.354779 10.597885 0.135490 H 7.268139 11.252453 10.135279 0.138614 H 9.627557 10.025575 13.147825 0.143331 H 12.520392 9.060752 11.859538 0.145175 H 17.693859 14.732120 10.429664 0.135490 H 14.138243 16.518889 10.892270 0.138614 H 14.710188 13.921783 7.879724 0.143331 H 14.890525 10.877632 9.168011 0.145175 H 7.863616 10.924345 3.504591 0.125584 H 15.810286 7.223429 10.513775 0.125585 C 9.827960 11.328804 1.748090 0.690810 C 14.716555 9.632428 2.034065 0.007671 C 15.507621 9.911578 3.138712 -0.093172 C 16.156785 8.900878 3.829818 -0.020863 C 15.993192 7.590204 3.424687 -0.136246 C 15.207764 7.338452 2.334058 0.082431 C 14.563763 8.330034 1.614916 -0.125931 C 13.985144 10.703851 1.271466 0.590496 C 17.030324 9.211782 5.017173 0.688419 C 9.528877 10.174396 2.669097 -0.006705 C 10.387357 9.095490 2.685919 -0.129095 C 6.962827 9.132470 5.261093 0.690811 C 7.331238 3.971044 4.975118 0.007671 C 6.856201 3.279633 3.870471 -0.093172 C 7.663602 2.390233 3.179365 -0.020862 C 8.971784 2.207782 3.584496 -0.136246 C 9.418900 2.900865 4.675125 0.082431 C 8.628620 3.780313 5.394267 -0.125931 C 6.486561 4.955640 5.737717 0.590496 C 7.136479 1.627427 1.992010 0.688418 C 8.155298 9.121447 4.340086 -0.006705 C 8.974197 8.012200 4.323264 -0.129095 C 13.845942 6.818970 12.270276 0.690810 C 8.957347 8.515346 11.984301 0.007671 C 8.166281 8.236196 10.879654 -0.093171 C 7.517117 9.246896 10.188548 -0.020863 C 7.680710 10.557570 10.593679 -0.136246 C 8.466138 10.809322 11.684308 0.082431 C 9.110139 9.817740 12.403450 -0.125931 C 9.688758 7.443923 12.746900 0.590496 C 6.643578 8.935992 9.001193 0.688419 C 14.145025 7.973378 11.349269 -0.006704 C 13.286545 9.052284 11.332447 -0.129095 C 16.711075 9.015304 8.757273 0.690810 C 16.342664 14.176730 9.043248 0.007672 C 16.817701 14.868141 10.147895 -0.093171 C 16.010300 15.757541 10.839001 -0.020862 C 14.702118 15.939992 10.433870 -0.136246 C 14.255002 15.246909 9.343241 0.082431 C 15.045282 14.367461 8.624099 -0.125932 C 17.187341 13.192134 8.280649 0.590496 C 16.537423 16.520347 12.026356 0.688418 C 15.518604 9.026327 9.678280 -0.006705 C 14.699705 10.135574 9.695102 -0.129096 C 8.428820 10.187032 3.504591 -0.104032 C 10.080877 8.031912 3.504591 0.075274 C 15.245082 7.960742 10.513775 -0.104032 C 13.593025 10.115862 10.513775 0.075274 N 14.976674 5.936178 1.882667 0.543926 N 10.833069 2.759803 5.126516 0.543926 N 8.697228 12.211596 12.135699 0.543926 N 12.840833 15.387971 8.891850 0.543926 N 10.978316 6.861197 3.504591 0.536321 N 12.695586 11.286577 10.513775 0.536321 O 13.898542 11.868884 1.762109 -0.671665 O 13.418176 10.382511 0.215883 -0.614695 O 10.965174 11.338357 1.208383 -0.648674 O 8.936025 12.172282 1.550431 -0.713121 O 17.194791 10.418235 5.310157 -0.643711 O 17.537622 8.245472 5.624168 -0.724509 O 15.436261 5.063359 2.597603 -0.357106 O 14.408687 5.744122 0.856522 -0.329754 O 11.986734 6.927258 2.840121 -0.333700 O 5.384006 5.341870 5.247074 -0.671665 O 6.944135 5.419686 6.793300 -0.614695 O 6.658226 8.036767 5.800800 -0.648674 O 6.379965 10.212875 5.458752 -0.713121 O 5.928713 1.781964 1.699026 -0.643711 O 7.937861 0.886555 1.385015 -0.724509 O 11.556562 2.089287 4.411580 -0.357105 O 11.166061 3.258413 6.152661 -0.329754 O 10.652599 5.904546 4.169062 -0.333700 O 9.775360 6.278890 12.256257 -0.671665 O 10.255726 7.765263 13.802483 -0.614694 O 12.708728 6.809417 12.809983 -0.648674 O 14.737877 5.975492 12.467935 -0.713121 O 6.479111 7.729539 8.708209 -0.643711 O 6.136280 9.902302 8.394198 -0.724509 O 8.237641 13.084415 11.420763 -0.357106 O 9.265215 12.403652 13.161844 -0.329754 O 11.687168 11.220516 11.178245 -0.333700 O 18.289896 12.805904 8.771292 -0.671665 O 16.729767 12.728088 7.225066 -0.614694 O 17.015676 10.111007 8.217566 -0.648674 O 17.293937 7.934899 8.559614 -0.713121 O 17.745189 16.365810 12.319340 -0.643711 O 15.736041 17.261219 12.633351 -0.724509 O 12.117340 16.058487 9.606786 -0.357105 O 12.507841 14.889361 7.865705 -0.329754 O 13.021303 12.243228 9.849304 -0.333701 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 Ho 12.448665 12.603004 -0.028597 2.066009 95.424545 0.18891073E+04 0.57110142E+05 13.920914 11.691690 2.212914 2.470302 0.999929 69.219837 154.577229 0.746655 0.271350 -1.329914 0.020111 0.013869 -0.013490 0.027907 0.111878 -0.148162 0.021151 0.054797 0.078921 -0.192424 0.004475 0.187948 16.613928 13.611902 -3.152603 2.635791 19.273070 -4.165525 16.956813 -0.000001 2 Ho 5.051666 6.932664 7.037780 2.066009 95.424522 0.18891068E+04 0.57110124E+05 13.920911 11.691689 2.212914 2.470303 0.999929 69.219833 154.577215 0.746656 0.271350 -1.329914 -0.018616 -0.015818 0.013488 0.027905 0.110527 -0.018058 -0.148570 0.064842 0.078920 -0.192423 0.004475 0.187948 16.613924 17.309662 -4.147178 -3.337952 15.575300 3.627264 16.956810 -0.000003 3 Ho 4.788429 0.610487 0.028597 2.066009 95.424517 0.18891069E+04 0.57110126E+05 13.920910 11.691688 2.212914 2.470303 0.999929 69.219839 154.577229 0.746656 0.271350 -1.329914 -0.020111 -0.013869 0.013489 0.027906 0.111878 -0.148162 0.021151 0.054796 0.078921 -0.192423 0.004475 0.187948 16.613922 13.611899 -3.152598 2.635789 19.273059 -4.165521 16.956807 -0.000003 4 Ho 18.622236 11.215110 6.980586 2.066009 95.424495 0.18891063E+04 0.57110105E+05 13.920908 11.691687 2.212914 2.470303 0.999929 69.219832 154.577207 0.746656 0.271350 -1.329914 0.018616 0.015818 -0.013490 0.027906 0.110527 -0.018058 -0.148570 0.064842 0.078921 -0.192423 0.004475 0.187948 16.613919 17.309657 -4.147175 -3.337949 15.575296 3.627260 16.956804 -0.000003 5 H 15.603838 10.792995 3.420481 0.135490 1.058628 0.76873870E+01 0.74056120E+02 1.661763 1.581122 -1.070316 2.391164 0.997497 3.251154 8.756878 0.521363 1.219504 -0.723961 0.002095 0.041266 0.013758 0.043549 0.001038 0.000480 0.005583 -0.021370 -0.011252 -0.008872 -0.005472 0.014344 1.684725 1.440009 0.030281 0.169514 2.063891 0.217372 1.550273 0.000000 6 H 16.405763 6.895321 3.883087 0.138614 1.127897 0.83463071E+01 0.82859796E+02 1.789674 1.688678 -1.328002 2.264278 0.995172 3.529640 9.956203 0.481533 1.281240 -0.708296 0.021154 -0.026932 0.019786 0.039551 -0.009462 -0.000647 -0.008636 0.002876 -0.005942 -0.013326 0.000633 0.012693 1.827244 1.755191 -0.288340 0.370018 1.944119 -0.219991 1.782423 -0.000000 7 H 14.046345 8.122199 0.870541 0.143331 1.188022 0.90190823E+01 0.91640014E+02 1.891011 1.787504 -1.318882 2.276462 0.994563 3.572051 10.321145 0.453754 1.328504 -0.699238 -0.024992 -0.003074 -0.035815 0.043781 0.003245 0.012926 0.002913 0.016984 0.031315 -0.014328 -0.006473 0.020801 1.941193 1.861246 0.008988 0.372308 1.780902 0.188272 2.181431 -0.000001 8 H 11.153510 9.087022 2.158828 0.145175 1.007391 0.72234530E+01 0.69188253E+02 1.661471 1.571905 -1.168484 2.344689 0.996888 3.382103 9.379480 0.498517 1.282741 -0.707884 0.033333 0.005465 -0.027195 0.043365 0.004679 -0.009694 0.003021 0.017882 0.020095 -0.014956 -0.000937 0.015894 1.696827 2.011513 -0.016621 -0.430861 1.488477 -0.119798 1.590490 -0.000002 9 H 5.980043 3.415654 3.588702 0.135490 1.058630 0.76874048E+01 0.74056342E+02 1.661765 1.581124 -1.070319 2.391163 0.997497 3.251157 8.756892 0.521363 1.219505 -0.723960 -0.040394 0.008695 -0.013758 0.043549 -0.004462 0.005516 -0.000987 0.019528 -0.011251 -0.008872 -0.005472 0.014344 1.684727 2.036996 -0.130288 0.253941 1.466910 0.107237 1.550276 0.000000 10 H 9.535659 1.628885 3.126096 0.138614 1.127894 0.83462792E+01 0.82859409E+02 1.789667 1.688672 -1.328002 2.264278 0.995172 3.529632 9.956158 0.481535 1.281235 -0.708297 0.020513 -0.027423 -0.019786 0.039551 -0.007464 -0.008508 0.001618 -0.011981 -0.005942 -0.013326 0.000633 0.012693 1.827238 1.786723 -0.296821 -0.116333 1.912573 0.414456 1.782417 -0.000000 11 H 8.963714 4.225991 6.138642 0.143331 1.188021 0.90190800E+01 0.91639997E+02 1.891012 1.787505 -1.318882 2.276462 0.994563 3.572050 10.321147 0.453753 1.328506 -0.699238 0.009460 0.023336 0.035815 0.043781 0.007067 0.006170 0.011726 -0.011437 0.031315 -0.014328 -0.006473 0.020801 1.941194 1.790832 0.027927 0.278512 1.851318 0.310630 2.181432 -0.000001 12 H 8.783377 7.270142 4.850355 0.145175 1.007391 0.72234524E+01 0.69188252E+02 1.661472 1.571905 -1.168473 2.344695 0.996888 3.382103 9.379483 0.498516 1.282742 -0.707884 -0.013935 -0.030769 0.027195 0.043365 0.008533 0.000399 -0.010146 -0.010775 0.020095 -0.014956 -0.000937 0.015894 1.696827 1.515425 0.116810 -0.227596 1.984566 -0.384958 1.590490 -0.000002 13 H 8.070064 7.354779 10.597885 0.135490 1.058628 0.76873817E+01 0.74056052E+02 1.661762 1.581121 -1.070315 2.391165 0.997497 3.251153 8.756873 0.521364 1.219504 -0.723961 -0.002095 -0.041266 -0.013758 0.043549 0.001037 0.000480 0.005583 -0.021370 -0.011252 -0.008872 -0.005472 0.014344 1.684724 1.440009 0.030282 0.169514 2.063890 0.217372 1.550272 0.000000 14 H 7.268139 11.252453 10.135279 0.138614 1.127896 0.83462930E+01 0.82859614E+02 1.789672 1.688676 -1.328002 2.264278 0.995172 3.529636 9.956186 0.481534 1.281239 -0.708296 -0.021154 0.026932 -0.019786 0.039551 -0.009462 -0.000647 -0.008636 0.002876 -0.005942 -0.013326 0.000634 0.012693 1.827242 1.755189 -0.288340 0.370018 1.944116 -0.219991 1.782421 -0.000000 15 H 9.627557 10.025575 13.147825 0.143331 1.188021 0.90190798E+01 0.91640006E+02 1.891013 1.787506 -1.318881 2.276462 0.994563 3.572051 10.321155 0.453753 1.328507 -0.699238 0.024992 0.003074 0.035815 0.043781 0.003245 0.012926 0.002913 0.016984 0.031315 -0.014328 -0.006473 0.020801 1.941195 1.861248 0.008988 0.372309 1.780904 0.188272 2.181433 -0.000001 16 H 12.520392 9.060752 11.859538 0.145175 1.007391 0.72234501E+01 0.69188230E+02 1.661472 1.571906 -1.168483 2.344690 0.996888 3.382104 9.379488 0.498516 1.282742 -0.707884 -0.033333 -0.005465 0.027195 0.043365 0.004679 -0.009694 0.003021 0.017882 0.020095 -0.014956 -0.000938 0.015894 1.696827 2.011513 -0.016621 -0.430861 1.488478 -0.119798 1.590490 -0.000002 17 H 17.693859 14.732120 10.429664 0.135490 1.058628 0.76873835E+01 0.74056075E+02 1.661762 1.581122 -1.070317 2.391164 0.997497 3.251152 8.756871 0.521364 1.219504 -0.723961 0.040394 -0.008695 0.013758 0.043549 -0.004463 0.005516 -0.000987 0.019528 -0.011251 -0.008872 -0.005472 0.014343 1.684724 2.036992 -0.130287 0.253941 1.466907 0.107237 1.550273 -0.000000 18 H 14.138243 16.518889 10.892270 0.138614 1.127895 0.83462830E+01 0.82859446E+02 1.789667 1.688672 -1.328003 2.264277 0.995172 3.529632 9.956154 0.481536 1.281234 -0.708297 -0.020513 0.027423 0.019786 0.039551 -0.007464 -0.008508 0.001618 -0.011981 -0.005942 -0.013326 0.000633 0.012693 1.827237 1.786722 -0.296821 -0.116333 1.912573 0.414456 1.782416 -0.000000 19 H 14.710188 13.921783 7.879724 0.143331 1.188022 0.90190852E+01 0.91640065E+02 1.891013 1.787506 -1.318882 2.276462 0.994563 3.572051 10.321152 0.453753 1.328506 -0.699238 -0.009460 -0.023336 -0.035815 0.043781 0.007067 0.006170 0.011726 -0.011437 0.031314 -0.014328 -0.006473 0.020801 1.941195 1.790832 0.027927 0.278512 1.851319 0.310630 2.181433 -0.000001 20 H 14.890525 10.877632 9.168011 0.145175 1.007390 0.72234463E+01 0.69188179E+02 1.661471 1.571905 -1.168473 2.344695 0.996888 3.382102 9.379479 0.498516 1.282742 -0.707884 0.013935 0.030770 -0.027195 0.043365 0.008533 0.000399 -0.010146 -0.010775 0.020095 -0.014956 -0.000937 0.015894 1.696826 1.515425 0.116810 -0.227596 1.984565 -0.384958 1.590489 -0.000002 21 H 7.863616 10.924345 3.504591 0.125584 1.173599 0.89384130E+01 0.89668151E+02 1.797276 1.718435 -1.183032 2.328790 0.996074 3.468398 9.621449 0.492823 1.238902 -0.719079 -0.023633 0.030829 -0.000000 0.038845 -0.005552 0.000422 0.000323 -0.002986 -0.033429 -0.011169 -0.000152 0.011320 1.806962 1.836047 -0.326709 -0.158271 2.011795 -0.121326 1.573042 -0.000000 22 H 15.810286 7.223429 10.513775 0.125585 1.173598 0.89384064E+01 0.89668083E+02 1.797277 1.718435 -1.183030 2.328791 0.996074 3.468398 9.621454 0.492823 1.238904 -0.719078 0.023633 -0.030829 0.000000 0.038845 -0.005552 0.000422 0.000323 -0.002986 -0.033428 -0.011168 -0.000152 0.011320 1.806962 1.836048 -0.326709 -0.158271 2.011795 -0.121326 1.573042 0.000000 23 C 9.827960 11.328804 1.748090 0.690810 21.430005 0.22365700E+03 0.45154841E+04 7.231853 5.373999 -0.193264 2.018079 0.998884 21.151440 58.965765 0.626528 0.484221 -1.010674 0.016113 0.059079 -0.039178 0.072697 0.015307 0.039937 0.108501 -0.018854 0.109722 -0.099732 -0.035187 0.134919 8.700960 7.731997 0.260195 -1.781771 10.358242 -4.478309 8.012641 0.000000 24 C 14.716555 9.632428 2.034065 0.007671 37.172767 0.40791873E+03 0.93723795E+04 9.681722 6.727749 0.153660 2.074579 0.999276 26.206971 72.786490 0.640668 0.416099 -1.071929 0.016174 -0.025523 0.015522 0.033970 0.004644 -0.006140 0.022304 -0.000945 0.013352 -0.023859 -0.000107 0.023966 12.184483 10.893595 -3.531908 5.908137 14.159098 -1.740940 11.500757 -0.000007 25 C 15.507621 9.911578 3.138712 -0.093172 33.586383 0.40925508E+03 0.94857890E+04 9.111414 6.804639 -0.031023 1.971683 0.999440 28.638112 81.986600 0.622844 0.424275 -1.058292 -0.005185 -0.013899 -0.003135 0.015162 0.004700 -0.044245 0.012511 0.000777 -0.038047 -0.051107 0.008288 0.042818 10.843927 10.496601 -1.689935 6.474029 9.714829 -0.844440 12.320351 -0.000004 26 C 16.156785 8.900878 3.829818 -0.020863 37.608139 0.40871218E+03 0.93481122E+04 9.601922 6.606828 0.181656 2.071469 0.999297 26.285202 71.653364 0.668652 0.400497 -1.087668 -0.025373 -0.016507 -0.039234 0.049554 -0.008309 -0.011207 -0.002780 -0.026581 -0.036462 -0.022487 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-0.097251 0.029929 0.067322 9.359856 6.916651 -1.099190 0.591209 9.982750 3.644193 11.180168 0.000002 106 O 17.015676 10.111007 8.217566 -0.648674 40.700261 0.65496533E+03 0.16524048E+05 9.408477 7.972017 0.173205 2.081545 0.997196 29.179565 78.303464 0.667204 0.363873 -1.136364 -0.066048 -0.021581 0.040060 0.080205 0.018970 0.092589 -0.008370 -0.034352 0.037148 -0.103282 0.014060 0.089221 10.451929 9.808926 2.692903 -3.453884 11.981749 -3.207413 9.565113 -0.000001 107 O 17.293937 7.934899 8.559614 -0.713121 39.942513 0.61987236E+03 0.15472300E+05 9.301399 7.718834 0.260439 2.083451 0.998483 30.313448 81.727921 0.680802 0.360440 -1.135568 -0.035471 0.071985 0.072857 0.108389 -0.025087 0.079387 0.030099 0.024483 0.062104 -0.090737 -0.000827 0.091564 10.675733 12.505067 -4.082516 -4.228251 10.191213 2.458300 9.330920 0.000002 108 O 17.745189 16.365810 12.319340 -0.643711 34.992144 0.54134136E+03 0.13032515E+05 8.457980 7.174128 0.372259 2.149426 0.997972 28.565500 75.076239 0.713593 0.356532 -1.141260 -0.039017 -0.063569 -0.044634 0.086923 -0.006595 -0.003255 -0.079631 -0.010537 -0.107611 -0.091664 0.012873 0.078791 9.419975 11.493939 0.299003 4.191914 6.859877 1.144418 9.906109 0.000004 109 O 15.736041 17.261219 12.633351 -0.724509 45.075068 0.71791978E+03 0.18587809E+05 10.118895 8.373231 0.130519 2.035557 0.998071 31.043907 85.215488 0.645970 0.366219 -1.131174 0.040300 -0.062832 -0.088686 0.115919 -0.009995 -0.046699 -0.083476 -0.094382 -0.012579 -0.100554 -0.012219 0.112773 11.595054 8.170215 -2.616318 -1.616350 14.146215 5.700934 12.468733 0.000002 110 O 12.117340 16.058487 9.606786 -0.357105 23.129095 0.33491698E+03 0.71555451E+04 6.370917 5.640926 0.847100 2.357657 0.999227 24.625947 61.101117 0.804647 0.356283 -1.140718 0.031392 -0.020223 -0.033770 0.050347 -0.034914 -0.136146 0.001191 -0.172196 -0.014368 -0.188680 0.072291 0.116389 6.617254 7.420613 -2.062279 -1.423376 6.345695 1.353016 6.085455 -0.000006 111 O 12.507841 14.889361 7.865705 -0.329754 23.627618 0.33833035E+03 0.72617254E+04 6.559091 5.742649 0.683968 2.320293 0.997600 24.327251 60.906102 0.780715 0.365523 -1.131113 0.016479 0.027457 0.050778 0.060033 0.066793 0.024047 0.002890 -0.206319 0.279186 -0.171300 0.072330 0.098970 7.049038 5.974855 0.398414 2.461916 5.419644 0.754167 9.752617 -0.000000 112 O 13.021303 12.243228 9.849304 -0.333701 25.040325 0.33652337E+03 0.71705991E+04 6.713947 5.637873 0.921772 2.399383 0.998950 23.950586 58.598458 0.811557 0.354198 -1.146833 -0.019771 -0.037025 0.025494 0.049109 0.106960 0.041379 -0.050133 -0.117875 0.196142 -0.170763 0.063573 0.107190 7.377220 5.429588 1.643418 -1.164514 10.902341 -3.280571 5.799730 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000185 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= 205264 The rms potential error without charges in kcal/mol is= 9.20972 The rms potential error with partial charges in kcal/mol is= 2.97181 The RRMSE value at monopole order= 0.32268 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.96063 The RRMSE value at monopole order with cloud penetration is= 0.32147 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.12992 The RRMSE value at dipole order= 0.12269 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.11552 The RRMSE value at dipole order with cloud penetration= 0.12112 ****************************************************** 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.