72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.796000 0.000000 0.000000 }, { 0.000000 10.214000 0.000000 }, { 0.000000 0.000000 18.410000 }] V 5.441557 2.734288 4.602500 1.815647 V 4.752443 7.841288 13.807500 1.815647 V 1.354443 7.479712 13.807500 1.815646 V 2.043557 2.372712 4.602500 1.815646 H 2.021130 0.245136 8.139061 0.121800 H 4.853024 0.611819 8.129856 0.120613 H 1.376870 5.352136 10.270939 0.121800 H 5.340976 5.718819 10.280144 0.120613 H 4.774870 9.968864 17.344061 0.121800 H 1.942976 9.602181 17.334856 0.120613 H 5.419130 4.861864 1.065939 0.121800 H 1.455024 4.495181 1.075144 0.120612 H 4.774870 9.968864 10.270939 0.121800 H 1.942976 9.602181 10.280144 0.120612 H 5.419130 4.861864 8.139061 0.121800 H 1.455024 4.495181 8.129856 0.120612 H 2.021130 0.245136 1.065939 0.121800 H 4.853024 0.611819 1.075144 0.120612 H 1.376870 5.352136 17.344061 0.121800 H 5.340976 5.718819 17.334856 0.120612 C 0.093785 1.107198 6.559483 0.630113 C 0.048931 0.487208 7.921823 -0.010129 C 1.202892 0.141975 8.568014 -0.104423 C 5.640680 0.359533 8.560650 -0.102279 C 3.304215 6.214198 11.850517 0.630112 C 3.349069 5.594208 10.488177 -0.010128 C 2.195108 5.248975 9.841986 -0.104423 C 4.553320 5.466533 9.849350 -0.102279 C 6.702215 9.106802 15.764483 0.630112 C 6.747069 9.726792 17.126823 -0.010128 C 5.593108 10.072025 17.773014 -0.104423 C 1.155320 9.854467 17.765650 -0.102279 C 3.491785 3.999802 2.645517 0.630113 C 3.446931 4.619792 1.283177 -0.010128 C 4.600892 4.965025 0.636986 -0.104423 C 2.242680 4.747467 0.644350 -0.102279 C 6.702215 9.106802 11.850517 0.630112 C 6.747069 9.726792 10.488177 -0.010128 C 5.593108 10.072025 9.841986 -0.104420 C 1.155320 9.854467 9.849350 -0.102276 C 3.491785 3.999802 6.559483 0.630113 C 3.446931 4.619792 7.921823 -0.010129 C 4.600892 4.965025 8.568014 -0.104420 C 2.242680 4.747467 8.560650 -0.102275 C 0.093785 1.107198 2.645517 0.630113 C 0.048931 0.487208 1.283177 -0.010129 C 1.202892 0.141975 0.636986 -0.104420 C 5.640680 0.359533 0.644350 -0.102275 C 3.304215 6.214198 15.764483 0.630112 C 3.349069 5.594208 17.126823 -0.010129 C 2.195108 5.248975 17.773014 -0.104420 C 4.553320 5.466533 17.765650 -0.102275 O 5.788153 1.426896 6.029275 -0.585843 O 1.228037 1.268579 6.044003 -0.603171 O 4.405847 6.533896 12.380725 -0.585843 O 2.169963 6.375579 12.365997 -0.603171 O 1.007847 8.787104 15.234275 -0.585843 O 5.567963 8.945421 15.249003 -0.603171 O 2.390153 3.680104 3.175725 -0.585843 O 4.626037 3.838421 3.160997 -0.603171 O 1.007847 8.787104 12.380725 -0.585843 O 5.567963 8.945421 12.365997 -0.603171 O 2.390153 3.680104 6.029275 -0.585843 O 4.626037 3.838421 6.044003 -0.603171 O 5.788153 1.426896 3.175725 -0.585843 O 1.228037 1.268579 3.160997 -0.603171 O 4.405847 6.533896 15.234275 -0.585843 O 2.169963 6.375579 15.249003 -0.603171 O 0.108736 3.354278 4.602500 -0.749015 O 3.289264 8.461278 13.807500 -0.749015 O 6.687264 6.859722 13.807500 -0.749016 O 3.506736 1.752722 4.602500 -0.749015 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 V 5.441557 2.734288 4.602500 1.815647 62.723260 0.91883249E+03 0.23996205E+05 11.486361 8.725841 1.764358 2.535081 0.999757 35.587157 82.502185 0.754728 0.310749 -1.242793 0.004889 0.011542 0.000000 0.012535 0.121773 -0.000000 0.000000 0.011762 -0.069576 -0.110319 -0.023192 0.133511 14.512664 18.300123 -2.498837 -0.000000 9.961441 -0.000000 15.276427 0.889754 2 V 4.752443 7.841288 13.807500 1.815647 62.723292 0.91883273E+03 0.23996216E+05 11.486371 8.725847 1.764351 2.535079 0.999757 35.587150 82.502211 0.754727 0.310749 -1.242792 -0.004890 0.011543 0.000000 0.012536 -0.121772 -0.000000 0.000000 0.011758 -0.069574 -0.110318 -0.023191 0.133509 14.512679 18.300147 2.498842 -0.000001 9.961450 -0.000000 15.276441 0.889752 3 V 1.354443 7.479712 13.807500 1.815646 62.723300 0.91883283E+03 0.23996221E+05 11.486374 8.725849 1.764348 2.535078 0.999757 35.587147 82.502218 0.754726 0.310749 -1.242792 -0.004890 -0.011543 -0.000000 0.012536 0.121772 0.000000 0.000000 0.011757 -0.069574 -0.110318 -0.023191 0.133510 14.512684 18.300152 -2.498843 0.000000 9.961453 -0.000000 15.276446 0.889751 4 V 2.043557 2.372712 4.602500 1.815646 62.723327 0.91883361E+03 0.23996242E+05 11.486368 8.725846 1.764356 2.535081 0.999757 35.587178 82.502250 0.754728 0.310749 -1.242793 0.004889 -0.011542 0.000000 0.012535 -0.121773 0.000000 0.000000 0.011762 -0.069576 -0.110319 -0.023192 0.133511 14.512674 18.300135 2.498840 0.000000 9.961447 -0.000000 15.276439 0.889755 5 H 2.021130 0.245136 8.139061 0.121800 1.015947 0.71485428E+01 0.67744165E+02 1.626976 1.531299 -0.810414 2.498897 0.999616 3.248315 8.727635 0.525434 1.230081 -0.721132 0.034226 0.003654 -0.018451 0.039054 -0.000979 -0.003831 -0.004614 0.027014 0.001126 -0.015221 0.000850 0.014371 1.662191 2.055723 0.096833 -0.313412 1.346557 -0.153637 1.584291 -0.000178 6 H 4.853024 0.611819 8.129856 0.120613 0.999190 0.69835395E+01 0.65976846E+02 1.624247 1.524596 -0.818707 2.493374 0.999621 3.285597 8.893930 0.519427 1.248146 -0.716531 -0.033682 0.009957 -0.018829 0.039852 -0.004338 0.003452 -0.005933 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666746 2.000909 -0.206806 0.306720 1.402035 -0.217169 1.597294 -0.000080 7 H 1.376870 5.352136 10.270939 0.121800 1.015947 0.71485444E+01 0.67744184E+02 1.626976 1.531299 -0.810414 2.498897 0.999616 3.248316 8.727638 0.525434 1.230081 -0.721132 -0.034226 0.003654 0.018451 0.039054 0.000979 -0.003831 0.004614 0.027014 0.001125 -0.015221 0.000850 0.014371 1.662191 2.055723 -0.096833 -0.313412 1.346558 0.153637 1.584291 -0.000178 8 H 5.340976 5.718819 10.280144 0.120613 0.999189 0.69835392E+01 0.65976845E+02 1.624247 1.524597 -0.818707 2.493374 0.999621 3.285597 8.893931 0.519427 1.248147 -0.716531 0.033682 0.009957 0.018829 0.039852 0.004338 0.003452 0.005933 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666746 2.000909 0.206806 0.306720 1.402035 0.217169 1.597295 -0.000080 9 H 4.774870 9.968864 17.344061 0.121800 1.015947 0.71485414E+01 0.67744152E+02 1.626976 1.531299 -0.810414 2.498897 0.999616 3.248315 8.727636 0.525434 1.230081 -0.721132 -0.034226 -0.003654 -0.018451 0.039054 -0.000979 0.003831 0.004614 0.027014 0.001125 -0.015221 0.000850 0.014371 1.662191 2.055723 0.096833 0.313412 1.346558 0.153637 1.584291 -0.000178 10 H 1.942976 9.602181 17.334856 0.120613 0.999190 0.69835395E+01 0.65976846E+02 1.624247 1.524596 -0.818707 2.493374 0.999621 3.285597 8.893930 0.519427 1.248146 -0.716531 0.033682 -0.009957 -0.018829 0.039852 -0.004338 -0.003452 0.005933 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666746 2.000909 -0.206806 -0.306720 1.402035 0.217169 1.597294 -0.000080 11 H 5.419130 4.861864 1.065939 0.121800 1.015947 0.71485431E+01 0.67744164E+02 1.626976 1.531298 -0.810414 2.498897 0.999616 3.248315 8.727633 0.525434 1.230080 -0.721132 0.034226 -0.003654 0.018451 0.039054 0.000979 0.003831 -0.004614 0.027014 0.001125 -0.015221 0.000850 0.014371 1.662190 2.055722 -0.096833 0.313412 1.346557 -0.153637 1.584291 -0.000178 12 H 1.455024 4.495181 1.075144 0.120612 0.999190 0.69835395E+01 0.65976851E+02 1.624248 1.524597 -0.818707 2.493373 0.999621 3.285597 8.893932 0.519427 1.248147 -0.716531 -0.033682 -0.009957 0.018829 0.039852 0.004338 -0.003452 -0.005933 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666747 2.000910 0.206806 -0.306720 1.402035 -0.217170 1.597295 -0.000080 13 H 4.774870 9.968864 10.270939 0.121800 1.015948 0.71485539E+01 0.67744300E+02 1.626978 1.531300 -0.810415 2.498897 0.999616 3.248317 8.727644 0.525434 1.230081 -0.721132 -0.034226 -0.003654 0.018451 0.039054 -0.000979 -0.003831 -0.004614 0.027014 0.001125 -0.015221 0.000850 0.014371 1.662193 2.055726 0.096833 -0.313413 1.346559 -0.153637 1.584293 -0.000178 14 H 1.942976 9.602181 10.280144 0.120612 0.999191 0.69835500E+01 0.65976972E+02 1.624249 1.524598 -0.818708 2.493373 0.999621 3.285599 8.893938 0.519427 1.248147 -0.716531 0.033682 -0.009957 0.018829 0.039852 -0.004338 0.003452 -0.005933 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666748 2.000912 -0.206807 0.306721 1.402036 -0.217170 1.597296 -0.000080 15 H 5.419130 4.861864 8.139061 0.121800 1.015949 0.71485598E+01 0.67744358E+02 1.626978 1.531300 -0.810415 2.498896 0.999615 3.248318 8.727642 0.525434 1.230079 -0.721132 0.034226 -0.003654 -0.018451 0.039054 0.000979 -0.003831 0.004614 0.027014 0.001126 -0.015221 0.000850 0.014371 1.662192 2.055725 -0.096833 -0.313413 1.346558 0.153637 1.584293 -0.000178 16 H 1.455024 4.495181 8.129856 0.120612 0.999192 0.69835555E+01 0.65977034E+02 1.624249 1.524598 -0.818708 2.493373 0.999621 3.285600 8.893940 0.519427 1.248146 -0.716531 -0.033682 -0.009957 -0.018829 0.039852 0.004338 0.003452 0.005934 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666748 2.000912 0.206807 0.306721 1.402036 0.217170 1.597297 -0.000080 17 H 2.021130 0.245136 1.065939 0.121800 1.015949 0.71485599E+01 0.67744358E+02 1.626977 1.531300 -0.810415 2.498897 0.999615 3.248318 8.727641 0.525434 1.230079 -0.721133 0.034226 0.003654 0.018451 0.039054 -0.000979 0.003831 0.004614 0.027014 0.001126 -0.015221 0.000850 0.014371 1.662192 2.055725 0.096833 0.313413 1.346558 0.153637 1.584292 -0.000178 18 H 4.853024 0.611819 1.075144 0.120612 0.999191 0.69835530E+01 0.65977002E+02 1.624249 1.524598 -0.818708 2.493373 0.999621 3.285599 8.893936 0.519427 1.248146 -0.716531 -0.033682 0.009957 0.018829 0.039852 -0.004338 -0.003452 0.005933 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666748 2.000912 -0.206807 -0.306721 1.402036 0.217170 1.597296 -0.000080 19 H 1.376870 5.352136 17.344061 0.121800 1.015948 0.71485542E+01 0.67744300E+02 1.626978 1.531300 -0.810415 2.498897 0.999616 3.248317 8.727642 0.525434 1.230081 -0.721132 -0.034226 0.003654 -0.018451 0.039054 0.000979 0.003831 -0.004614 0.027014 0.001126 -0.015221 0.000850 0.014371 1.662192 2.055726 -0.096833 0.313413 1.346558 -0.153637 1.584293 -0.000178 20 H 5.340976 5.718819 17.334856 0.120612 0.999191 0.69835509E+01 0.65976984E+02 1.624249 1.524598 -0.818708 2.493373 0.999621 3.285599 8.893939 0.519427 1.248147 -0.716531 0.033682 0.009957 -0.018829 0.039852 0.004338 -0.003452 -0.005934 0.026242 -0.000299 -0.015659 0.000467 0.015192 1.666748 2.000912 0.206807 -0.306721 1.402036 -0.217170 1.597296 -0.000080 21 C 0.093785 1.107198 6.559483 0.630113 24.616103 0.24091443E+03 0.49320296E+04 7.800874 5.513088 0.008821 2.072072 0.999538 21.570457 59.636489 0.632390 0.473106 -1.021319 0.002786 0.021657 -0.067670 0.071106 0.009281 0.006460 0.086134 -0.084097 -0.158275 -0.097503 -0.016612 0.114115 9.628280 9.872654 -0.213821 -0.194295 6.433396 -4.302704 12.578791 0.027450 22 C 0.048931 0.487208 7.921823 -0.010129 35.763937 0.40236776E+03 0.91911896E+04 9.348470 6.611662 0.101049 2.046595 0.999338 26.342608 72.382167 0.658155 0.407408 -1.080185 0.000132 -0.022007 0.042115 0.047519 0.001715 -0.001264 0.003517 0.012498 -0.001853 -0.007992 0.001109 0.006883 11.655689 10.462606 -0.337653 -0.282424 7.932470 -6.148206 16.571991 0.001721 23 C 1.202892 0.141975 8.568014 -0.104423 32.412260 0.40410818E+03 0.93333567E+04 8.839511 6.729181 0.112932 2.014600 0.999726 28.631253 81.720332 0.631114 0.420202 -1.061251 -0.019176 -0.005679 0.012802 0.023746 0.004685 -0.020691 0.003928 0.024074 -0.026579 -0.022642 -0.005553 0.028196 10.173437 9.962961 -0.669737 0.530629 7.095149 -4.683370 13.462201 0.003787 24 C 5.640680 0.359533 8.560650 -0.102279 32.550016 0.40759456E+03 0.94328982E+04 8.867217 6.759477 0.107036 2.012235 0.999704 28.641250 81.796861 0.629593 0.420368 -1.061283 0.015012 -0.007361 0.012981 0.021167 -0.007711 0.020862 0.001285 0.019174 -0.025025 -0.022478 -0.004932 0.027410 10.195584 10.110092 -0.033269 -0.964158 6.975647 -4.554354 13.501013 0.003944 25 C 3.304215 6.214198 11.850517 0.630112 24.616107 0.24091448E+03 0.49320307E+04 7.800874 5.513088 0.008822 2.072073 0.999538 21.570461 59.636502 0.632390 0.473106 -1.021319 -0.002786 0.021657 0.067670 0.071106 -0.009281 0.006460 -0.086134 -0.084097 -0.158274 -0.097503 -0.016612 0.114115 9.628281 9.872655 0.213821 -0.194294 6.433397 4.302704 12.578791 0.027451 26 C 3.349069 5.594208 10.488177 -0.010128 35.763931 0.40236764E+03 0.91911865E+04 9.348471 6.611662 0.101049 2.046595 0.999338 26.342602 72.382158 0.658155 0.407408 -1.080185 -0.000132 -0.022008 -0.042115 0.047519 -0.001715 -0.001264 -0.003517 0.012498 -0.001853 -0.007992 0.001109 0.006883 11.655690 10.462606 0.337653 -0.282424 7.932471 6.148206 16.571991 0.001721 27 C 2.195108 5.248975 9.841986 -0.104423 32.412262 0.40410821E+03 0.93333577E+04 8.839513 6.729183 0.112931 2.014600 0.999726 28.631252 81.720339 0.631114 0.420202 -1.061250 0.019176 -0.005680 -0.012802 0.023746 -0.004685 -0.020691 -0.003928 0.024074 -0.026580 -0.022642 -0.005553 0.028196 10.173439 9.962963 0.669738 0.530630 7.095150 4.683372 13.462204 0.003788 28 C 4.553320 5.466533 9.849350 -0.102279 32.550015 0.40759455E+03 0.94328980E+04 8.867217 6.759478 0.107036 2.012235 0.999704 28.641248 81.796860 0.629593 0.420368 -1.061283 -0.015012 -0.007361 -0.012981 0.021167 0.007711 0.020862 -0.001285 0.019173 -0.025025 -0.022478 -0.004932 0.027409 10.195585 10.110093 0.033269 -0.964158 6.975648 4.554354 13.501013 0.003945 29 C 6.702215 9.106802 15.764483 0.630112 24.616107 0.24091447E+03 0.49320306E+04 7.800874 5.513088 0.008822 2.072073 0.999538 21.570461 59.636503 0.632390 0.473106 -1.021319 -0.002786 -0.021657 -0.067670 0.071106 0.009281 -0.006460 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81.796855 0.629593 0.420368 -1.061283 -0.015012 0.007361 0.012981 0.021167 -0.007711 -0.020862 -0.001285 0.019173 -0.025025 -0.022478 -0.004932 0.027409 10.195585 10.110092 -0.033269 0.964159 6.975648 4.554355 13.501014 0.003945 33 C 3.491785 3.999802 2.645517 0.630113 24.616099 0.24091440E+03 0.49320289E+04 7.800873 5.513088 0.008821 2.072073 0.999538 21.570455 59.636482 0.632390 0.473106 -1.021319 0.002786 -0.021657 0.067670 0.071106 -0.009281 -0.006460 0.086134 -0.084097 -0.158275 -0.097503 -0.016612 0.114115 9.628279 9.872653 0.213821 0.194294 6.433396 -4.302703 12.578790 0.027450 34 C 3.446931 4.619792 1.283177 -0.010128 35.763930 0.40236769E+03 0.91911875E+04 9.348468 6.611661 0.101050 2.046595 0.999338 26.342606 72.382153 0.658155 0.407408 -1.080185 0.000132 0.022007 -0.042115 0.047519 -0.001715 0.001264 0.003517 0.012498 -0.001853 -0.007992 0.001109 0.006883 11.655686 10.462603 0.337653 0.282424 7.932468 -6.148203 16.571985 0.001720 35 C 4.600892 4.965025 0.636986 -0.104423 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-4.517051 7.844285 -3.805069 11.784109 0.017717 68 O 2.169963 6.375579 15.249003 -0.603171 38.541481 0.52453858E+03 0.12518588E+05 9.025018 7.039425 0.441080 2.174200 0.999476 27.973174 73.004749 0.724436 0.354265 -1.144018 0.026994 -0.049576 0.051275 0.076260 -0.001319 0.019295 0.051945 -0.033067 -0.156613 -0.078871 0.012525 0.066345 10.721855 13.323542 -2.870392 5.184991 7.219417 -3.160800 11.622607 0.014381 69 O 0.108736 3.354278 4.602500 -0.749015 46.105904 0.73825597E+03 0.19152077E+05 10.285574 8.474169 0.115368 2.029064 0.998339 30.993167 83.777635 0.647260 0.364770 -1.137985 0.129774 0.178078 0.000000 0.220348 0.013445 -0.000000 0.000000 -0.134450 0.171558 -0.097149 0.039963 0.057186 12.146387 19.708090 0.817514 -0.000000 7.928945 -0.000000 8.802126 -0.080198 70 O 3.289264 8.461278 13.807500 -0.749015 46.105972 0.73825714E+03 0.19152115E+05 10.285587 8.474178 0.115368 2.029064 0.998339 30.993177 83.777691 0.647259 0.364770 -1.137985 -0.129775 0.178078 0.000000 0.220348 -0.013445 0.000000 -0.000000 -0.134450 0.171559 -0.097149 0.039963 0.057186 12.146404 19.708125 -0.817514 0.000000 7.928953 -0.000000 8.802135 -0.080196 71 O 6.687264 6.859722 13.807500 -0.749016 46.105960 0.73825694E+03 0.19152108E+05 10.285583 8.474175 0.115370 2.029064 0.998339 30.993180 83.777688 0.647259 0.364770 -1.137985 -0.129774 -0.178078 -0.000000 0.220348 0.013445 0.000000 -0.000000 -0.134450 0.171559 -0.097149 0.039963 0.057186 12.146400 19.708116 0.817514 -0.000000 7.928951 -0.000000 8.802133 -0.080196 72 O 3.506736 1.752722 4.602500 -0.749015 46.105922 0.73825628E+03 0.19152087E+05 10.285578 8.474172 0.115367 2.029063 0.998339 30.993169 83.777651 0.647260 0.364770 -1.137985 0.129774 -0.178078 0.000000 0.220348 -0.013445 -0.000000 -0.000000 -0.134450 0.171559 -0.097149 0.039963 0.057186 12.146392 19.708099 -0.817514 0.000000 7.928947 -0.000000 8.802129 -0.080198 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.788168 The total net atomic charge of the unit cell is -0.000005 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= 63976 The rms potential error without charges in kcal/mol is= 2.39976 The rms potential error with partial charges in kcal/mol is= 1.15677 The RRMSE value at monopole order= 0.48204 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17235 The RRMSE value at monopole order with cloud penetration is= 0.48853 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66818 The RRMSE value at dipole order= 0.27844 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68139 The RRMSE value at dipole order with cloud penetration= 0.28394 ****************************************************** 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.