178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.883000 0.000000 0.000000 }, { -4.001045 16.311458 0.000000 }, { -7.131388 -2.752011 15.731174 }] Nd -6.139448 14.154290 9.109451 2.063592 Nd -0.010203 7.576522 0.057733 2.060854 Nd 9.890015 -0.594843 6.621723 2.063593 Nd 3.760770 5.982925 15.673441 2.060855 H 1.069053 -0.969550 5.933799 0.126667 H 2.590843 -0.579868 4.219101 0.121615 H -0.436352 0.428147 1.804366 0.116778 H 12.965373 0.087439 3.500186 0.121240 H 0.545708 14.608368 1.744587 0.133227 H 0.866315 12.354182 1.334004 0.129291 H -10.028217 9.286831 15.650945 0.120984 H -3.187597 14.324946 0.278442 0.130408 H -4.647091 2.416466 8.350107 0.117328 H -4.709468 4.742821 8.189649 0.128503 H -0.896545 4.925923 9.529945 0.132929 H -0.885119 2.613718 9.684111 0.127238 H -0.628961 6.901098 6.910705 0.123384 H -0.429095 7.256690 4.607661 0.120347 H 10.478342 7.555676 4.250563 0.125231 H -4.611154 7.248409 6.585069 0.120918 H -1.115829 13.820718 9.072168 0.120972 H 0.945365 12.768635 8.941599 0.116218 H -0.882502 9.449230 7.673667 0.109030 H -2.918217 10.531224 7.801089 0.120033 H 2.670227 10.969597 10.805743 0.112342 H 2.928757 9.954384 12.897990 0.128036 H 1.310163 6.567837 11.370493 0.132024 H 1.081973 7.606672 9.292404 0.125376 H 2.681514 14.528997 9.797375 0.126667 H 1.159724 14.139315 11.512073 0.121615 H 4.186919 13.131300 13.926808 0.116778 H -9.214806 13.472008 12.230988 0.121240 H 3.204859 -1.048921 13.986587 0.133227 H 2.884252 1.205265 14.397170 0.129291 H -1.104216 4.272616 0.080229 0.120984 H 6.938164 -0.765499 15.452732 0.130408 H 8.397658 11.142981 7.381067 0.117327 H 8.460035 8.816626 7.541525 0.128503 H 4.647112 8.633524 6.201229 0.132929 H 4.635686 10.945729 6.047063 0.127238 H 4.379528 6.658349 8.820469 0.123384 H 4.179662 6.302757 11.123513 0.120347 H -6.727775 6.003771 11.480611 0.125231 H 8.361721 6.311038 9.146105 0.120918 H 4.866396 -0.261271 6.659006 0.120972 H 2.805202 0.790812 6.789575 0.116218 H 4.633069 4.110217 8.057507 0.109030 H 6.668784 3.028223 7.930085 0.120033 H 1.080340 2.589850 4.925431 0.112342 H 0.821810 3.605063 2.833184 0.128036 H 2.440404 6.991610 4.360681 0.132024 H 2.668594 5.952775 6.438770 0.125376 C -1.597026 -0.810604 5.976273 0.663922 C -0.565507 -0.493426 4.862506 -0.009297 C 0.773777 -0.687758 5.096900 -0.090186 C 1.680672 -0.459393 4.071228 -0.107997 C 1.233658 -0.051966 2.833184 -0.060443 C -0.128919 0.148811 2.636545 -0.089800 C -1.009369 -0.060746 3.638621 -0.085945 C -1.354212 14.649450 1.090170 -0.050876 C -0.140091 14.091782 1.387490 -0.097601 C 0.042727 12.744427 1.145229 -0.080777 C -0.993793 11.947369 0.619808 -0.023577 C -2.209556 12.545346 0.287880 -0.094668 C -2.388531 13.912040 0.512836 -0.099562 C -0.795752 10.447862 0.464070 0.642570 C -2.641755 0.767249 9.050144 0.647691 C -2.743050 2.288658 9.006097 -0.019800 C -3.900365 2.921365 8.578209 -0.102807 C -3.943906 4.308570 8.490115 -0.102897 C -2.810804 5.029834 8.861370 -0.060850 C -1.646022 4.426468 9.298697 -0.094333 C -1.647090 3.046359 9.374207 -0.066450 C -2.653907 7.052715 6.948460 -0.063482 C -1.383965 7.043581 6.385284 -0.100383 C -1.269244 7.252585 5.004086 -0.085621 C -2.388766 7.451323 4.231686 -0.020297 C -3.650378 7.439822 4.782277 -0.089593 C -3.770554 7.244909 6.185498 -0.102707 C -2.236241 7.670395 2.718347 0.662425 C -3.556745 12.913798 8.689901 0.600697 C -2.208347 12.268011 8.493261 0.004506 C -1.069010 12.933407 8.801592 -0.096177 C 0.168212 12.308308 8.719790 -0.100982 C 0.230332 10.996118 8.304487 -0.058186 C -0.922594 10.331608 7.963120 -0.091664 C -2.141143 10.977361 8.048069 -0.085380 C 1.893158 9.377188 9.847715 -0.070413 C 2.413186 10.083094 10.922154 -0.103983 C 2.558046 9.485313 12.185367 -0.090135 C 2.123398 8.147982 12.342679 -0.002936 C 1.584899 7.448346 11.260374 -0.078752 C 1.455835 8.068668 10.008173 -0.081495 C 2.385325 7.471316 13.627916 0.592288 C 5.347593 14.370051 9.754901 0.663922 C 4.316074 14.052873 10.868668 -0.009297 C 2.976790 14.247205 10.634274 -0.090186 C 2.069895 14.018840 11.659946 -0.107997 C 2.516909 13.611413 12.897990 -0.060443 C 3.879486 13.410636 13.094629 -0.089800 C 4.759936 13.620193 12.092553 -0.085945 C 5.104779 -1.090003 14.641004 -0.050876 C 3.890658 -0.532335 14.343684 -0.097601 C 3.707840 0.815020 14.585945 -0.080777 C 4.744360 1.612078 15.111366 -0.023577 C 5.960123 1.014101 15.443294 -0.094668 C 6.139098 -0.352593 15.218338 -0.099562 C 4.546319 3.111585 15.267104 0.642570 C 6.392322 12.792198 6.681030 0.647691 C 6.493617 11.270789 6.725077 -0.019800 C 7.650932 10.638082 7.152965 -0.102807 C 7.694473 9.250877 7.241059 -0.102897 C 6.561371 8.529613 6.869804 -0.060850 C 5.396589 9.132979 6.432477 -0.094333 C 5.397657 10.513088 6.356967 -0.066450 C 6.404474 6.506732 8.782714 -0.063482 C 5.134532 6.515866 9.345890 -0.100383 C 5.019811 6.306862 10.727088 -0.085620 C 6.139333 6.108124 11.499488 -0.020297 C 7.400945 6.119625 10.948897 -0.089593 C 7.521121 6.314538 9.545676 -0.102707 C 5.986808 5.889052 13.012827 0.662425 C 7.307312 0.645649 7.041273 0.600697 C 5.958914 1.291436 7.237913 0.004506 C 4.819577 0.626040 6.929582 -0.096177 C 3.582355 1.251139 7.011384 -0.100982 C 3.520235 2.563329 7.426687 -0.058186 C 4.673161 3.227839 7.768054 -0.091664 C 5.891710 2.582086 7.683105 -0.085380 C 1.857409 4.182259 5.883459 -0.070413 C 1.337381 3.476353 4.809020 -0.103983 C 1.192521 4.074134 3.545807 -0.090134 C 1.627169 5.411465 3.388495 -0.002936 C 2.165668 6.111101 4.470800 -0.078752 C 2.294732 5.490779 5.723001 -0.081495 C 1.365242 6.088131 2.103258 0.592288 S 2.358406 0.058379 1.465831 0.943365 S -2.843772 6.802915 8.696193 0.955422 S 1.784442 10.147342 8.270507 0.971246 S 1.392161 13.501068 14.265343 0.943365 S 6.594339 6.756532 7.034981 0.955422 S 1.966125 3.412105 7.460667 0.971245 O -1.161056 -1.195425 7.066443 -0.601124 O 12.076787 -0.683163 5.620748 -0.721184 O 1.656559 0.679721 0.347659 -0.525144 O 3.613254 0.609453 1.942800 -0.520305 O 0.376430 9.981939 0.572615 -0.608249 O -1.788772 9.720912 0.209225 -0.739898 O -3.494274 0.099313 8.402020 -0.752114 O -1.756218 0.238669 9.731304 -0.591997 O -1.681104 7.330318 9.361622 -0.520722 O -4.154517 7.272769 9.065876 -0.528616 O 11.543569 7.835619 2.109550 -0.711928 O -1.087080 7.670277 2.262143 -0.610056 O -4.561255 12.436821 8.115713 -0.651590 O -3.668438 13.913442 9.446570 -0.657017 O 2.811456 11.137148 8.206953 -0.525542 O 1.714718 9.100732 7.278814 -0.529170 O 3.100332 8.084412 14.496277 -0.680556 O 1.988163 6.295094 13.833994 -0.633434 O 4.911623 14.754872 8.664731 -0.601124 O -8.326220 14.242610 10.110426 -0.721184 O 2.094008 12.879726 15.383515 -0.525144 O 0.137313 12.949994 13.788374 -0.520305 O 3.374137 3.577508 15.158559 -0.608249 O 5.539339 3.838535 15.521949 -0.739898 O 7.244841 13.460134 7.329154 -0.752114 O 5.506785 13.320778 5.999870 -0.591997 O 5.431671 6.229129 6.369552 -0.520722 O 7.905084 6.286678 6.665298 -0.528616 O -7.793002 5.723828 13.621624 -0.711928 O 4.837647 5.889170 13.469031 -0.610056 O 8.311822 1.122626 7.615461 -0.651590 O 7.419005 -0.353995 6.284604 -0.657017 O 0.939111 2.422299 7.524221 -0.525542 O 2.035849 4.458715 8.452360 -0.529170 O 0.650235 5.475035 1.234897 -0.680556 O 1.762404 7.264353 1.897180 -0.633434 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 Nd -6.139448 14.154290 9.109451 2.063592 135.703865 0.32013336E+04 0.11083622E+06 17.331573 15.060592 2.623920 2.471899 0.999795 85.516047 206.880510 0.665842 0.265696 -1.331938 -0.005087 0.007497 -0.008203 0.012222 0.075210 0.017828 -0.053154 -0.108000 0.457088 -0.173830 0.006518 0.167312 20.514202 27.734110 -3.339045 -4.283719 19.189850 0.071244 14.618647 0.000003 2 Nd -0.010203 7.576522 0.057733 2.060854 135.395082 0.32080503E+04 0.11121812E+06 17.358808 15.108174 2.590581 2.458326 0.999712 85.870180 208.434258 0.662152 0.266817 -1.329446 -0.011487 0.009279 0.001713 0.014866 0.074862 -0.140658 0.072843 0.128239 0.059063 -0.194710 0.015727 0.178983 20.471749 14.801908 -2.940766 3.902554 20.082345 -6.467927 26.530995 -0.000004 3 Nd 9.890015 -0.594843 6.621723 2.063593 135.703819 0.32013322E+04 0.11083616E+06 17.331568 15.060588 2.623920 2.471899 0.999795 85.516041 206.880479 0.665842 0.265696 -1.331938 0.005087 -0.007498 0.008203 0.012222 0.075210 0.017828 -0.053154 -0.108000 0.457087 -0.173830 0.006518 0.167312 20.514197 27.734102 -3.339044 -4.283718 19.189845 0.071244 14.618644 0.000005 4 Nd 3.760770 5.982925 15.673441 2.060855 135.395048 0.32080494E+04 0.11121808E+06 17.358804 15.108171 2.590581 2.458326 0.999712 85.870176 208.434238 0.662152 0.266817 -1.329446 0.011487 -0.009279 -0.001713 0.014866 0.074862 -0.140658 0.072843 0.128239 0.059062 -0.194710 0.015727 0.178983 20.471744 14.801905 -2.940765 3.902552 20.082341 -6.467925 26.530987 -0.000007 5 H 1.069053 -0.969550 5.933799 0.126667 0.969965 0.68096826E+01 0.64159782E+02 1.616691 1.524872 -0.811207 2.503521 0.999659 3.279300 8.969273 0.507690 1.280475 -0.709416 0.012075 -0.011412 0.036884 0.040453 -0.003690 0.006411 -0.007113 0.016536 0.024208 -0.014692 -0.000440 0.015132 1.658356 1.501559 -0.028469 0.202262 1.434915 -0.271736 2.038594 -0.000001 6 H 2.590843 -0.579868 4.219101 0.121615 1.086215 0.79987618E+01 0.78164292E+02 1.723115 1.638635 -0.865315 2.475849 0.999128 3.349716 9.217285 0.497906 1.258847 -0.715114 0.038953 -0.004345 0.010487 0.040573 -0.005591 0.005630 -0.006673 0.024774 0.004881 -0.016169 -0.000090 0.016259 1.749639 2.242654 -0.095232 0.148463 1.417548 0.028418 1.588715 -0.000001 7 H -0.436352 0.428147 1.804366 0.116778 1.034733 0.71040256E+01 0.68197733E+02 1.725805 1.581206 -1.251669 2.284662 0.995703 3.630537 10.293395 0.483434 1.319786 -0.698366 -0.018646 0.009822 -0.032483 0.038721 -0.004946 0.003105 -0.006404 0.011152 0.006495 -0.010657 0.000375 0.010282 1.826394 1.483158 -0.125337 0.267678 1.477733 -0.312421 2.518290 -0.000001 8 H 12.965373 0.087439 3.500186 0.121240 1.173027 0.87337903E+01 0.86515469E+02 1.758973 1.671105 -0.919991 2.447133 0.998845 3.305579 8.910591 0.515679 1.199046 -0.729960 -0.035516 0.005028 -0.009808 0.037186 -0.004859 0.008439 -0.006334 0.017392 0.008413 -0.012801 -0.003272 0.016073 1.767420 2.285399 -0.110148 0.001862 1.407174 -0.079697 1.609688 -0.000001 9 H 0.545708 14.608368 1.744587 0.133227 1.074251 0.75621951E+01 0.71738462E+02 1.611867 1.516981 -0.885415 2.470457 0.999416 3.087441 7.953917 0.565794 1.141152 -0.744424 0.035158 0.019987 0.015734 0.043395 0.003249 0.010679 0.003987 0.019140 -0.030407 -0.014803 -0.004632 0.019434 1.646193 1.780552 0.315912 0.248720 1.714009 0.248259 1.444019 0.000001 10 H 0.866315 12.354182 1.334004 0.129291 1.047501 0.73767923E+01 0.69273283E+02 1.559547 1.478805 -0.845441 2.491409 0.999471 3.034299 7.678019 0.586709 1.111695 -0.752265 0.038615 -0.015445 0.008778 0.042506 -0.001257 0.009794 0.001717 0.014388 -0.038825 -0.016419 -0.000487 0.016906 1.578827 1.870525 -0.295002 0.160915 1.561767 -0.031921 1.304189 0.000001 11 H -10.028217 9.286831 15.650945 0.120984 1.039562 0.73077533E+01 0.70581123E+02 1.722463 1.598577 -1.291801 2.269192 0.994756 3.625409 10.276801 0.483601 1.311337 -0.700182 -0.030588 -0.015136 -0.020551 0.039838 -0.005808 0.006107 0.004843 0.008882 -0.024350 -0.013439 0.001414 0.012026 1.775609 1.795701 0.353435 0.391339 1.900386 0.323839 1.630741 -0.000001 12 H -3.187597 14.324946 0.278442 0.130408 0.993340 0.69828492E+01 0.66799008E+02 1.695387 1.583180 -1.074381 2.385362 0.996928 3.473860 9.857035 0.475674 1.346043 -0.694391 -0.037852 0.012575 -0.012207 0.041712 -0.000386 0.006361 0.003782 0.007200 -0.026661 -0.012078 0.001832 0.010246 1.747487 1.916629 -0.450625 0.258760 1.788935 -0.091513 1.536898 -0.000001 13 H -4.647091 2.416466 8.350107 0.117328 1.083362 0.75287377E+01 0.73097901E+02 1.753947 1.609151 -1.304802 2.259401 0.994248 3.649626 10.298261 0.489126 1.289742 -0.704645 -0.036047 -0.017383 -0.001879 0.040063 0.000245 0.004402 -0.008806 0.003936 -0.040563 -0.017729 0.007370 0.010359 1.844872 2.228423 0.519945 0.189993 1.961912 0.129633 1.344282 -0.000000 14 H -4.709468 4.742821 8.189649 0.128503 1.006900 0.70162618E+01 0.67189656E+02 1.712817 1.588518 -1.014437 2.412656 0.997601 3.460169 9.819022 0.474241 1.348683 -0.694146 -0.036698 0.014080 -0.014819 0.042007 0.000753 0.008474 -0.002366 0.006878 -0.029019 -0.013455 0.001808 0.011647 1.787153 2.172353 -0.427728 0.161155 1.820669 -0.151163 1.368437 -0.000000 15 H -0.896545 4.925923 9.529945 0.132929 1.026041 0.71362531E+01 0.68162793E+02 1.691781 1.570075 -1.007490 2.417131 0.998329 3.344912 9.270968 0.495025 1.295395 -0.705973 0.037140 0.017503 0.013215 0.043132 0.006280 0.012390 -0.000671 0.009831 -0.022841 -0.015247 -0.001688 0.016935 1.772875 2.082511 0.456222 0.197664 1.854505 0.127609 1.381611 -0.000000 16 H -0.885119 2.613718 9.684111 0.127238 1.152984 0.84355586E+01 0.82952835E+02 1.747612 1.647663 -1.001160 2.418342 0.997977 3.287616 8.869693 0.516101 1.206853 -0.727773 0.036090 -0.017504 0.014054 0.042501 -0.002913 0.014704 0.000350 0.007470 -0.024648 -0.017124 0.000228 0.016897 1.791467 2.138253 -0.297743 0.200651 1.775927 -0.128219 1.460220 0.000000 17 H -0.628961 6.901098 6.910705 0.123384 0.970657 0.69145041E+01 0.66258612E+02 1.693555 1.594169 -1.071396 2.381402 0.996630 3.574321 10.290059 0.463752 1.378285 -0.687420 0.035761 -0.004625 0.020255 0.041358 -0.001914 0.006230 -0.005120 0.023481 0.004859 -0.014207 -0.000454 0.014661 1.756044 2.033431 -0.114604 0.399730 1.454804 -0.044921 1.779897 -0.000001 18 H -0.429095 7.256690 4.607661 0.120347 1.045124 0.76101257E+01 0.74210531E+02 1.732352 1.636639 -1.111575 2.355188 0.996877 3.576892 10.170219 0.475868 1.319914 -0.699417 0.033823 0.004281 -0.016832 0.038021 0.005784 -0.002923 -0.002847 0.019056 0.005971 -0.012418 0.000897 0.011521 1.767529 2.189648 -0.127958 -0.334042 1.369768 0.022696 1.743171 -0.000001 19 H 10.478342 7.555676 4.250563 0.125231 1.166792 0.86641052E+01 0.85859247E+02 1.768483 1.676790 -0.922581 2.449905 0.998825 3.320024 9.021742 0.507899 1.216929 -0.725520 -0.034171 0.001467 -0.021733 0.040523 -0.001030 0.004065 0.000221 0.029945 -0.004996 -0.014186 -0.002548 0.016734 1.784710 2.048801 -0.102552 0.302775 1.380519 -0.097160 1.924811 -0.000001 20 H -4.611154 7.248409 6.585069 0.120918 1.005088 0.68247169E+01 0.65147382E+02 1.717584 1.567442 -1.316989 2.254279 0.994992 3.707508 10.632998 0.475296 1.349987 -0.691393 -0.036035 -0.001229 0.011856 0.037955 -0.002859 -0.001453 -0.001726 0.014277 0.001970 -0.008448 0.000904 0.007543 1.832743 2.441745 -0.032631 -0.495066 1.374389 -0.042300 1.682095 -0.000000 21 H -1.115829 13.820718 9.072168 0.120972 1.085059 0.77156701E+01 0.74088397E+02 1.666367 1.565695 -0.861569 2.475723 0.999328 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0.11951467E+05 7.941342 6.864608 0.502562 2.176200 0.998223 28.989329 75.810563 0.738752 0.350126 -1.145299 -0.087132 -0.009303 0.030427 0.092759 -0.005373 -0.010303 0.011043 -0.158032 0.080593 -0.093454 0.024558 0.068896 8.684794 8.781499 -2.415836 -0.314340 10.348800 2.456869 6.924083 0.000002 175 O 0.939111 2.422299 7.524221 -0.525542 29.239247 0.47995201E+03 0.11181849E+05 7.521683 6.826704 0.701180 2.293002 0.998906 26.470816 67.838496 0.721996 0.364129 -1.138330 -0.031196 -0.027886 0.007925 0.042586 0.056232 -0.019325 0.008893 -0.000868 -0.083131 -0.056468 -0.014183 0.070650 8.102234 10.638923 2.694446 -0.981736 8.036512 -0.371532 5.631266 -0.000002 176 O 2.035849 4.458715 8.452360 -0.529170 27.280830 0.43717476E+03 0.99337286E+04 7.099242 6.434550 0.998302 2.389998 0.999384 26.155967 65.839881 0.758990 0.355151 -1.147365 0.003038 0.028018 0.026237 0.038505 0.018687 -0.012104 0.065501 -0.049409 0.014373 -0.064787 -0.015205 0.079992 7.624942 6.511615 -0.194301 0.196145 8.290004 2.950794 8.073206 -0.000001 177 O 0.650235 5.475035 1.234897 -0.680556 37.253520 0.57691907E+03 0.14121817E+05 8.832788 7.392267 0.484150 2.163397 0.998138 29.686101 78.854833 0.704464 0.355199 -1.141520 0.022650 -0.074102 0.080870 0.112000 -0.002275 0.028949 0.077995 0.072158 -0.137331 -0.112526 0.038851 0.073675 9.993055 8.448364 0.809600 4.654078 8.382055 1.433967 13.148747 -0.000001 178 O 1.762404 7.264353 1.897180 -0.633434 31.775852 0.49689953E+03 0.11728414E+05 7.868088 6.821727 0.477647 2.169447 0.998327 28.863590 75.518133 0.738897 0.351197 -1.143686 0.039001 -0.008207 0.085264 0.094119 -0.004634 -0.049941 0.009645 -0.043031 -0.316021 -0.121966 0.045584 0.076382 8.445597 6.784755 0.931102 0.466095 10.937060 -2.619909 7.614975 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000087 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= 328234 The rms potential error without charges in kcal/mol is= 8.07706 The rms potential error with partial charges in kcal/mol is= 1.32152 The RRMSE value at monopole order= 0.16361 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32223 The RRMSE value at monopole order with cloud penetration is= 0.16370 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42476 The RRMSE value at dipole order= 0.05259 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40940 The RRMSE value at dipole order with cloud penetration= 0.05069 ****************************************************** 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.