178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.414000 0.000000 0.000000 }, { -6.707000 11.616865 0.000000 }, { 0.000000 0.000000 14.706000 }] Nd 6.707000 3.872366 9.838755 2.057821 Nd 0.000000 7.744499 12.220245 2.057822 Nd 0.000000 7.744499 4.867245 2.057821 Nd 6.707000 3.872366 2.485755 2.057822 Cu 3.353500 5.808433 0.000000 0.777357 Cu -3.353500 5.808433 0.000000 0.777359 Cu 6.707000 0.000000 0.000000 0.777349 Cu -3.353500 5.808433 7.353000 0.777357 Cu 3.353500 5.808433 7.353000 0.777360 Cu 6.707000 0.000000 7.353000 0.777350 H 2.014112 4.078681 13.566285 0.256837 H 4.349490 3.116805 12.828044 0.146319 H 3.220701 3.675576 11.895683 0.144437 H 2.228736 2.940229 0.697064 0.139316 H 3.083208 2.113108 14.378056 0.125769 H -4.181815 7.833252 13.566285 0.256842 H 7.231487 6.291694 12.828044 0.146312 H 8.279792 6.989868 11.895683 0.144436 H 8.138944 8.216609 0.697064 0.139318 H 6.995401 7.890175 14.378056 0.125769 H 2.167702 11.321797 13.566285 0.256839 H 8.540023 2.208366 12.828044 0.146311 H 8.620507 0.951421 11.895683 0.144436 H 9.753319 0.460028 0.697064 0.139314 H 10.042391 1.613583 14.378056 0.125764 H 8.721112 7.538184 8.492715 0.256837 H -2.357511 8.500060 9.230956 0.146318 H -3.486299 7.941289 10.163317 0.144437 H -4.478264 8.676636 6.655936 0.139315 H -3.623792 9.503757 7.680944 0.125768 H 2.525186 3.783613 8.492715 0.256842 H 0.524487 5.325171 9.230956 0.146312 H 1.572792 4.626997 10.163317 0.144436 H 1.431944 3.400256 6.655936 0.139318 H 0.288401 3.726690 7.680944 0.125769 H 8.874702 0.295068 8.492715 0.256839 H 1.833023 9.408499 9.230956 0.146311 H 1.913507 10.665444 10.163317 0.144436 H 3.046319 11.156837 6.655936 0.139315 H 3.335391 10.003282 7.680944 0.125765 H 4.692888 7.538184 1.139715 0.256837 H 2.357510 8.500060 1.877956 0.146319 H 3.486299 7.941289 2.810317 0.144437 H 4.478264 8.676636 14.008936 0.139317 H 3.623792 9.503757 0.327944 0.125769 H 10.888815 3.783613 1.139715 0.256842 H -0.524487 5.325171 1.877956 0.146313 H -1.572792 4.626997 2.810317 0.144436 H -1.431945 3.400256 14.008936 0.139319 H -0.288401 3.726690 0.327944 0.125769 H 4.539298 0.295068 1.139715 0.256839 H -1.833023 9.408499 1.877956 0.146311 H -1.913507 10.665444 2.810317 0.144436 H -3.046319 11.156837 14.008936 0.139315 H -3.335391 10.003282 0.327944 0.125765 H -2.014112 4.078681 6.213285 0.256837 H 9.064511 3.116805 5.475044 0.146318 H 10.193299 3.675576 4.542683 0.144437 H 11.185264 2.940229 8.050064 0.139316 H 10.330792 2.113108 7.025056 0.125768 H 4.181814 7.833252 6.213285 0.256842 H 6.182513 6.291694 5.475044 0.146312 H 5.134209 6.989868 4.542683 0.144436 H 5.275056 8.216609 8.050064 0.139319 H 6.418599 7.890175 7.025056 0.125769 H -2.167702 11.321797 6.213285 0.256840 H 4.873977 2.208366 5.475044 0.146311 H 4.793493 0.951421 4.542683 0.144436 H 3.660681 0.460028 8.050064 0.139316 H 3.371609 1.613583 7.025056 0.125765 C 4.599661 5.076570 12.380981 0.690180 C 3.765310 3.875386 12.673631 -0.246355 C 3.020162 2.963462 0.133825 -0.233606 C 4.256933 3.156302 1.010302 0.657240 C 8.803608 5.095157 12.380981 0.690179 C 8.180528 6.418318 12.673631 -0.246358 C 7.763353 7.519597 0.133825 -0.233611 C 7.311971 6.352102 1.010302 0.657246 C 6.717731 1.445138 12.380981 0.690209 C 8.175162 1.323161 12.673631 -0.246349 C 9.337485 1.133806 0.133825 -0.233609 C 8.552096 2.108461 1.010302 0.657235 C -2.107339 6.540295 9.678019 0.690179 C -2.941690 7.741479 9.385369 -0.246355 C -3.686838 8.653403 7.219175 -0.233607 C -2.450067 8.460563 6.342698 0.657239 C 2.096608 6.521708 9.678019 0.690179 C 1.473528 5.198547 9.385369 -0.246358 C 1.056352 4.097268 7.219175 -0.233611 C 0.604971 5.264763 6.342698 0.657245 C 0.010731 10.171727 9.678019 0.690210 C 1.468162 10.293704 9.385369 -0.246349 C 2.630485 10.483059 7.219175 -0.233610 C 1.845096 9.508404 6.342698 0.657235 C 2.107339 6.540295 2.325019 0.690180 C 2.941690 7.741479 2.032369 -0.246355 C 3.686838 8.653403 14.572175 -0.233607 C 2.450067 8.460563 13.695698 0.657240 C -2.096608 6.521708 2.325019 0.690179 C -1.473528 5.198547 2.032369 -0.246359 C -1.056352 4.097268 14.572175 -0.233612 C -0.604971 5.264763 13.695698 0.657246 C -0.010731 10.171727 2.325019 0.690209 C -1.468162 10.293704 2.032369 -0.246349 C -2.630485 10.483059 14.572175 -0.233610 C -1.845096 9.508404 13.695698 0.657235 C 8.814339 5.076570 5.027981 0.690179 C 9.648690 3.875386 5.320631 -0.246356 C 10.393838 2.963462 7.486825 -0.233607 C 9.157067 3.156302 8.363302 0.657239 C 4.610392 5.095157 5.027981 0.690179 C 5.233472 6.418318 5.320631 -0.246359 C 5.650648 7.519597 7.486825 -0.233611 C 6.102029 6.352102 8.363302 0.657246 C 6.696269 1.445138 5.027981 0.690210 C 5.238838 1.323161 5.320631 -0.246349 C 4.076515 1.133806 7.486825 -0.233610 C 4.861904 2.108461 8.363302 0.657236 N 2.878644 4.047316 13.850111 -0.279196 N 8.772756 7.100228 13.850111 -0.279195 N 8.469600 0.469321 13.850111 -0.279195 N -3.828356 7.569549 8.208889 -0.279195 N 2.065756 4.516637 8.208889 -0.279195 N 1.762600 11.147544 8.208889 -0.279196 N 3.828356 7.569549 0.855889 -0.279196 N -2.065756 4.516637 0.855889 -0.279194 N -1.762600 11.147544 0.855889 -0.279195 N 10.535356 4.047316 6.497111 -0.279195 N 4.641244 7.100228 6.497111 -0.279195 N 4.944400 0.469321 6.497111 -0.279196 O 4.513140 6.083752 13.155988 -0.539233 O 5.324687 5.066115 11.397150 -0.650599 O 4.914890 4.207629 0.839713 -0.672785 O 4.570821 2.298978 1.819132 -0.612933 O 9.719114 4.666495 13.155988 -0.539231 O 8.432040 4.472493 11.397150 -0.650604 O 7.893468 5.256631 0.839713 -0.672771 O 6.412563 6.508929 1.819132 -0.612910 O 5.888746 0.866618 13.155988 -0.539228 O 6.364272 2.078257 11.397150 -0.650698 O 7.312642 2.152605 0.839713 -0.672751 O 9.137617 2.808958 1.819132 -0.612946 O -2.193860 5.533113 8.903012 -0.539232 O -1.382313 6.550750 10.661850 -0.650599 O -1.792110 7.409236 6.513287 -0.672783 O -2.136179 9.317887 5.533868 -0.612933 O 3.012114 6.950370 8.903012 -0.539231 O 1.725040 7.144372 10.661850 -0.650604 O 1.186468 6.360234 6.513287 -0.672771 O -0.294437 5.107936 5.533868 -0.612910 O -0.818254 10.750247 8.903012 -0.539229 O -0.342728 9.538608 10.661850 -0.650698 O 0.605642 9.464260 6.513287 -0.672753 O 2.430617 8.807907 5.533868 -0.612946 O 2.193860 5.533113 1.550012 -0.539233 O 1.382313 6.550750 3.308850 -0.650599 O 1.792110 7.409236 13.866287 -0.672785 O 2.136179 9.317887 12.886868 -0.612933 O -3.012114 6.950370 1.550012 -0.539230 O -1.725040 7.144372 3.308850 -0.650604 O -1.186468 6.360234 13.866287 -0.672771 O 0.294437 5.107936 12.886868 -0.612910 O 0.818254 10.750247 1.550012 -0.539228 O 0.342728 9.538608 3.308850 -0.650698 O -0.605642 9.464260 13.866287 -0.672751 O -2.430617 8.807907 12.886868 -0.612946 O 8.900860 6.083752 5.802988 -0.539232 O 8.089313 5.066115 4.044150 -0.650599 O 8.499110 4.207629 8.192713 -0.672783 O 8.843179 2.298978 9.172132 -0.612933 O 3.694886 4.666495 5.802988 -0.539230 O 4.981960 4.472493 4.044150 -0.650604 O 5.520532 5.256631 8.192713 -0.672771 O 7.001437 6.508929 9.172132 -0.612910 O 7.525254 0.866618 5.802988 -0.539229 O 7.049728 2.078257 4.044150 -0.650698 O 6.101358 2.152605 8.192713 -0.672753 O 4.276383 2.808958 9.172132 -0.612946 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 6.707000 3.872366 9.838755 2.057821 187.514795 0.50292197E+04 0.19278356E+06 20.895825 18.648771 2.680917 2.476611 0.999110 86.587903 212.560030 0.616177 0.259317 -1.355022 -0.000007 -0.000132 -0.010515 0.010516 -0.000004 -0.000016 -0.000053 0.000073 -0.031757 -0.010586 0.005256 0.005330 23.425541 19.882638 -0.000292 -0.000095 19.882117 -0.000143 30.511868 0.004152 2 Nd 0.000000 7.744499 12.220245 2.057822 187.514622 0.50292138E+04 0.19278327E+06 20.895810 18.648759 2.680917 2.476611 0.999110 86.587883 212.559934 0.616178 0.259317 -1.355022 -0.000007 0.000131 0.010515 0.010516 0.000005 0.000018 -0.000055 0.000070 -0.031755 -0.010585 0.005258 0.005328 23.425524 19.882630 0.000287 0.000095 19.882097 -0.000158 30.511846 0.004148 3 Nd 0.000000 7.744499 4.867245 2.057821 187.514809 0.50292201E+04 0.19278357E+06 20.895826 18.648772 2.680917 2.476611 0.999110 86.587904 212.560036 0.616177 0.259317 -1.355022 0.000007 0.000132 0.010515 0.010516 -0.000004 -0.000016 -0.000054 0.000074 -0.031756 -0.010585 0.005255 0.005330 23.425543 19.882640 -0.000292 -0.000096 19.882118 -0.000144 30.511870 0.004159 4 Nd 6.707000 3.872366 2.485755 2.057822 187.514602 0.50292132E+04 0.19278324E+06 20.895808 18.648757 2.680917 2.476612 0.999110 86.587882 212.559925 0.616178 0.259317 -1.355022 0.000007 -0.000131 -0.010515 0.010516 0.000005 0.000018 -0.000055 0.000071 -0.031755 -0.010585 0.005257 0.005328 23.425522 19.882629 0.000288 0.000095 19.882095 -0.000158 30.511841 0.004150 5 Cu 3.353500 5.808433 0.000000 0.777357 56.843062 0.11191713E+04 0.30953533E+05 12.518654 11.350984 1.421101 2.384855 0.995094 41.038765 100.514320 0.512968 0.431720 -1.135555 0.000000 0.000000 -0.000000 0.000000 -0.002077 -0.070702 -0.051074 0.035186 0.069221 -0.083652 -0.013600 0.097253 14.006770 11.705467 -4.342088 -3.086673 15.823564 3.029836 14.491278 0.744869 6 Cu -3.353500 5.808433 0.000000 0.777359 56.842718 0.11191657E+04 0.30953322E+05 12.518570 11.350933 1.421147 2.384871 0.995094 41.038717 100.513932 0.512971 0.431718 -1.135557 -0.000000 0.000000 0.000000 0.000000 0.016279 -0.008882 0.086763 -0.013994 0.069215 -0.083652 -0.013596 0.097248 14.006640 18.554158 0.387821 4.167237 8.974601 1.158177 14.491161 0.744857 7 Cu 6.707000 0.000000 0.000000 0.777349 56.842820 0.11191696E+04 0.30953490E+05 12.518662 11.351016 1.421046 2.384839 0.995094 41.038622 100.514137 0.512965 0.431723 -1.135553 0.000000 -0.000000 -0.000000 0.000000 -0.014206 0.079575 -0.035682 -0.021185 0.069224 -0.083641 -0.013605 0.097245 14.006745 11.033762 3.954283 -1.080607 16.495305 -4.187995 14.491166 0.744835 8 Cu -3.353500 5.808433 7.353000 0.777357 56.842827 0.11191659E+04 0.30953365E+05 12.518669 11.351000 1.421042 2.384839 0.995094 41.038572 100.514006 0.512965 0.431723 -1.135553 -0.000000 0.000000 -0.000000 0.000000 0.002079 0.070695 -0.051077 0.035194 0.069216 -0.083652 -0.013596 0.097248 14.006787 11.705465 4.342089 3.086671 15.823605 3.029841 14.491290 0.744845 9 Cu 3.353500 5.808433 7.353000 0.777360 56.842734 0.11191655E+04 0.30953316E+05 12.518569 11.350929 1.421150 2.384872 0.995094 41.038708 100.513895 0.512972 0.431718 -1.135557 -0.000000 -0.000000 -0.000000 0.000000 -0.016279 0.008882 0.086763 -0.013997 0.069211 -0.083651 -0.013597 0.097248 14.006642 18.554177 -0.387826 -4.167237 8.974595 1.158178 14.491154 0.744860 10 Cu 6.707000 0.000000 7.353000 0.777350 56.843022 0.11191747E+04 0.30953646E+05 12.518636 11.350995 1.421114 2.384858 0.995094 41.038834 100.514466 0.512969 0.431719 -1.135556 0.000000 -0.000000 0.000000 0.000000 0.014202 -0.079576 -0.035689 -0.021177 0.069231 -0.083641 -0.013609 0.097250 14.006713 11.033729 -3.954251 1.080602 16.495262 -4.187990 14.491147 0.744856 11 H 2.014112 4.078681 13.566285 0.256837 0.687127 0.45890670E+01 0.39985981E+02 1.390103 1.331298 -0.998686 2.471785 0.999109 2.995719 8.424920 0.485362 1.448296 -0.673956 -0.030716 -0.004992 -0.012020 0.033360 0.003370 -0.005754 -0.006711 0.006392 0.020676 -0.009527 -0.003438 0.012965 1.435898 1.880367 -0.215507 0.127550 1.183378 -0.066475 1.243950 0.000811 12 H 4.349490 3.116805 12.828044 0.146319 0.964721 0.73775476E+01 0.72158484E+02 1.716682 1.666095 -1.310308 2.271701 0.993438 3.712803 10.950575 0.443825 1.410974 -0.680489 0.018387 -0.022880 0.010665 0.031230 -0.003514 0.001949 -0.002543 0.011152 -0.000868 -0.007025 -0.000580 0.007605 1.744541 1.793856 -0.503797 0.027423 1.934899 -0.134278 1.504869 0.000170 13 H 3.220701 3.675576 11.895683 0.144437 0.984791 0.73328835E+01 0.70265803E+02 1.639172 1.584644 -0.703731 2.561496 0.999676 3.231144 8.865438 0.497756 1.284163 -0.710056 -0.018938 -0.006295 -0.022954 0.030417 0.003864 0.002233 0.000285 0.009548 0.013852 -0.008469 0.002000 0.006469 1.665115 1.613005 -0.016482 0.364148 1.322909 0.055095 2.059429 0.000583 14 H 2.228736 2.940229 0.697064 0.139316 1.146528 0.87952463E+01 0.87351870E+02 1.744207 1.681192 -0.979599 2.423037 0.997604 3.309651 8.958236 0.511757 1.205086 -0.728419 -0.022412 0.003908 0.020743 0.030788 -0.002329 -0.006657 -0.009306 0.005013 0.018425 -0.013092 0.000038 0.013054 1.761058 2.129185 -0.110402 -0.377124 1.480999 0.010872 1.672989 -0.000039 15 H 3.083208 2.113108 14.378056 0.125769 1.038953 0.78077381E+01 0.75626496E+02 1.657804 1.602496 -0.738417 2.527780 0.999465 3.319924 9.012475 0.512693 1.233388 -0.720785 0.003719 -0.021341 -0.018587 0.028544 -0.003463 0.004451 0.001000 -0.013848 0.021242 -0.012353 0.004201 0.008152 1.679353 1.392777 -0.170344 -0.052623 2.144650 0.252713 1.500631 0.001851 16 H -4.181815 7.833252 13.566285 0.256842 0.687123 0.45890363E+01 0.39985656E+02 1.390097 1.331292 -0.998687 2.471788 0.999109 2.995730 8.424951 0.485363 1.448293 -0.673956 0.011036 0.029097 -0.012020 0.033360 0.001083 -0.002935 0.008339 -0.009032 0.020677 -0.009527 -0.003438 0.012965 1.435892 1.544253 0.409557 -0.121343 1.519479 -0.077224 1.243945 0.000811 17 H 7.231487 6.291694 12.828044 0.146312 0.964758 0.73779112E+01 0.72162994E+02 1.716729 1.666139 -1.310353 2.271672 0.993438 3.712904 10.950978 0.443818 1.410979 -0.680488 -0.029006 -0.004482 0.010667 0.031229 0.006584 -0.003180 -0.000417 0.000509 -0.000873 -0.007023 -0.000583 0.007606 1.744591 2.336014 0.190834 -0.130005 1.392850 0.043392 1.504909 0.000170 18 H 8.279792 6.989868 11.895683 0.144436 0.984808 0.73330569E+01 0.70267966E+02 1.639199 1.584669 -0.703744 2.561490 0.999676 3.231183 8.865612 0.497749 1.284173 -0.710054 0.004019 0.019549 -0.022953 0.030416 0.002202 -0.000870 -0.002076 -0.011467 0.013850 -0.008468 0.002000 0.006469 1.665142 1.409730 0.133861 -0.134365 1.526231 -0.342917 2.059466 0.000583 19 H 8.138944 8.216609 0.697064 0.139318 1.146551 0.87954757E+01 0.87354856E+02 1.744241 1.681223 -0.979612 2.423032 0.997604 3.309688 8.958419 0.511747 1.205099 -0.728416 0.014592 0.017456 0.020742 0.030788 0.003335 -0.004731 0.010418 0.001528 0.018424 -0.013092 0.000038 0.013054 1.761093 1.738690 0.335884 0.197982 1.871568 0.321173 1.673021 -0.000039 20 H 6.995401 7.890175 14.378056 0.125769 1.038955 0.78077557E+01 0.75626739E+02 1.657809 1.602500 -0.738410 2.527782 0.999465 3.319926 9.012497 0.512691 1.233392 -0.720784 -0.020341 0.007451 -0.018588 0.028544 -0.004266 -0.001359 -0.004355 0.012923 0.021242 -0.012353 0.004202 0.008152 1.679358 2.104210 -0.240399 0.245169 1.433227 -0.080783 1.500636 0.001851 21 H 2.167702 11.321797 13.566285 0.256839 0.687123 0.45890356E+01 0.39985643E+02 1.390097 1.331292 -0.998670 2.471796 0.999109 2.995731 8.424950 0.485363 1.448293 -0.673956 0.019680 -0.024106 -0.012020 0.033360 -0.004452 0.008689 -0.001627 0.002641 0.020677 -0.009527 -0.003438 0.012965 1.435892 1.170985 -0.194050 -0.006206 1.892747 0.143699 1.243944 0.000811 22 H 8.540023 2.208366 12.828044 0.146311 0.964759 0.73779176E+01 0.72163002E+02 1.716724 1.666134 -1.310334 2.271682 0.993438 3.712897 10.950918 0.443821 1.410969 -0.680490 0.010620 0.027362 0.010666 0.031228 -0.003071 0.001230 0.002962 -0.011660 -0.000870 -0.007025 -0.000581 0.007606 1.744585 1.463370 0.312985 0.102581 2.265482 0.090890 1.504903 0.000170 23 H 8.620507 0.951421 11.895683 0.144436 0.984782 0.73327979E+01 0.70264803E+02 1.639166 1.584638 -0.703704 2.561510 0.999676 3.231130 8.865399 0.497756 1.284168 -0.710055 0.014919 -0.013254 -0.022955 0.030416 -0.006067 -0.001362 0.001790 0.001918 0.013854 -0.008470 0.002002 0.006468 1.665108 1.381154 -0.117374 -0.229786 1.554750 0.287813 2.059420 0.000583 24 H 9.753319 0.460028 0.697064 0.139314 1.146576 0.87957269E+01 0.87357987E+02 1.744267 1.681247 -0.979636 2.423019 0.997604 3.309731 8.958572 0.511744 1.205099 -0.728416 0.007820 -0.021364 0.020743 0.030787 -0.001006 0.011387 -0.001111 -0.006542 0.018427 -0.013093 0.000039 0.013054 1.761120 1.547484 -0.225483 0.179156 2.062829 -0.332053 1.673046 -0.000039 25 H 10.042391 1.613583 14.378056 0.125764 1.038994 0.78081489E+01 0.75631629E+02 1.657862 1.602549 -0.738440 2.527765 0.999464 3.320011 9.012842 0.512678 1.233405 -0.720781 0.016622 0.013891 -0.018587 0.028543 0.007729 -0.003091 0.003355 0.000924 0.021242 -0.012354 0.004202 0.008152 1.679412 1.809225 0.410766 -0.192554 1.728331 -0.171939 1.500681 0.001851 26 H 8.721112 7.538184 8.492715 0.256837 0.687140 0.45891693E+01 0.39987052E+02 1.390111 1.331305 -0.998678 2.471789 0.999109 2.995752 8.425002 0.485365 1.448280 -0.673959 -0.030716 0.004992 0.012020 0.033360 -0.003370 0.005754 -0.006711 0.006392 0.020675 -0.009527 -0.003438 0.012965 1.435907 1.880380 0.215510 -0.127552 1.183384 -0.066476 1.243957 0.000811 27 H -2.357511 8.500060 9.230956 0.146318 0.964722 0.73775652E+01 0.72158740E+02 1.716687 1.666101 -1.310313 2.271699 0.993438 3.712815 10.950637 0.443823 1.410979 -0.680488 0.018387 0.022880 -0.010665 0.031230 0.003514 -0.001949 -0.002543 0.011152 -0.000868 -0.007025 -0.000580 0.007606 1.744547 1.793862 0.503799 -0.027424 1.934905 -0.134280 1.504874 0.000170 28 H -3.486299 7.941289 10.163317 0.144437 0.984793 0.73329166E+01 0.70266277E+02 1.639183 1.584654 -0.703730 2.561498 0.999676 3.231156 8.865513 0.497751 1.284173 -0.710054 -0.018938 0.006295 0.022954 0.030416 -0.003864 -0.002233 0.000285 0.009548 0.013853 -0.008469 0.002000 0.006469 1.665126 1.613016 0.016482 -0.364152 1.322917 0.055096 2.059445 0.000583 29 H -4.478264 8.676636 6.655936 0.139315 1.146567 0.87956378E+01 0.87356877E+02 1.744258 1.681239 -0.979625 2.423024 0.997604 3.309715 8.958516 0.511745 1.205100 -0.728416 -0.022412 -0.003909 -0.020743 0.030787 0.002330 0.006656 -0.009306 0.005014 0.018427 -0.013093 0.000039 0.013054 1.761111 2.129255 0.110408 0.377142 1.481039 0.010873 1.673038 -0.000039 30 H -3.623792 9.503757 7.680944 0.125768 1.038980 0.78080087E+01 0.75629958E+02 1.657849 1.602537 -0.738437 2.527770 0.999464 3.319983 9.012758 0.512679 1.233409 -0.720780 0.003720 0.021341 0.018587 0.028544 0.003464 -0.004451 0.001000 -0.013850 0.021242 -0.012354 0.004202 0.008152 1.679400 1.392811 0.170352 0.052626 2.144717 0.252724 1.500670 0.001851 31 H 2.525186 3.783613 8.492715 0.256842 0.687110 0.45889247E+01 0.39984472E+02 1.390086 1.331282 -0.998687 2.471789 0.999109 2.995691 8.424841 0.485361 1.448307 -0.673954 0.011036 -0.029097 0.012020 0.033360 -0.001082 0.002935 0.008338 -0.009032 0.020677 -0.009527 -0.003438 0.012965 1.435880 1.544241 -0.409551 0.121341 1.519465 -0.077222 1.243935 0.000811 32 H 0.524487 5.325171 9.230956 0.146312 0.964765 0.73779744E+01 0.72163693E+02 1.716729 1.666139 -1.310356 2.271671 0.993438 3.712914 10.950977 0.443821 1.410966 -0.680490 -0.029006 0.004482 -0.010667 0.031229 -0.006584 0.003180 -0.000417 0.000508 -0.000873 -0.007024 -0.000583 0.007606 1.744591 2.336015 -0.190834 0.130005 1.392849 0.043392 1.504909 0.000170 33 H 1.572792 4.626997 10.163317 0.144436 0.984805 0.73330277E+01 0.70267575E+02 1.639192 1.584663 -0.703745 2.561489 0.999676 3.231173 8.865561 0.497751 1.284168 -0.710055 0.004019 -0.019549 0.022953 0.030417 -0.002202 0.000871 -0.002076 -0.011469 0.013849 -0.008469 0.002000 0.006469 1.665136 1.409725 -0.133860 0.134364 1.526225 -0.342915 2.059457 0.000583 34 H 1.431944 3.400256 6.655936 0.139318 1.146525 0.87952134E+01 0.87351495E+02 1.744207 1.681192 -0.979600 2.423038 0.997604 3.309644 8.958226 0.511756 1.205090 -0.728419 0.014592 -0.017456 -0.020742 0.030788 -0.003335 0.004731 0.010418 0.001526 0.018423 -0.013092 0.000038 0.013054 1.761058 1.738656 -0.335874 -0.197977 1.871528 0.321163 1.672989 -0.000039 35 H 0.288401 3.726690 7.680944 0.125769 1.038951 0.78077143E+01 0.75626193E+02 1.657800 1.602492 -0.738408 2.527783 0.999465 3.319920 9.012454 0.512695 1.233386 -0.720786 -0.020341 -0.007451 0.018588 0.028544 0.004265 0.001359 -0.004355 0.012922 0.021242 -0.012353 0.004201 0.008152 1.679348 2.104197 0.240398 -0.245166 1.433220 -0.080783 1.500628 0.001851 36 H 8.874702 0.295068 8.492715 0.256839 0.687124 0.45890438E+01 0.39985752E+02 1.390101 1.331295 -0.998679 2.471792 0.999109 2.995737 8.424984 0.485361 1.448298 -0.673956 0.019680 0.024106 0.012020 0.033360 0.004452 -0.008689 -0.001628 0.002641 0.020677 -0.009528 -0.003438 0.012965 1.435897 1.170988 0.194051 0.006206 1.892754 0.143700 1.243948 0.000811 37 H 1.833023 9.408499 9.230956 0.146311 0.964750 0.73778325E+01 0.72161992E+02 1.716718 1.666128 -1.310326 2.271686 0.993438 3.712875 10.950855 0.443820 1.410975 -0.680489 0.010621 -0.027361 -0.010666 0.031228 0.003071 -0.001230 0.002962 -0.011659 -0.000870 -0.007025 -0.000581 0.007605 1.744579 1.463365 -0.312983 -0.102580 2.265473 0.090889 1.504898 0.000170 38 H 1.913507 10.665444 10.163317 0.144436 0.984780 0.73327782E+01 0.70264531E+02 1.639160 1.584633 -0.703703 2.561510 0.999677 3.231125 8.865365 0.497758 1.284163 -0.710056 0.014919 0.013254 0.022955 0.030416 0.006067 0.001362 0.001790 0.001918 0.013853 -0.008469 0.002001 0.006468 1.665102 1.381150 0.117373 0.229785 1.554745 0.287811 2.059411 0.000583 39 H 3.046319 11.156837 6.655936 0.139315 1.146562 0.87955880E+01 0.87356243E+02 1.744251 1.681233 -0.979619 2.423027 0.997604 3.309709 8.958487 0.511746 1.205098 -0.728417 0.007820 0.021364 -0.020743 0.030787 0.001006 -0.011388 -0.001111 -0.006541 0.018426 -0.013093 0.000039 0.013054 1.761103 1.547472 0.225481 -0.179154 2.062808 -0.332048 1.673030 -0.000039 40 H 3.335391 10.003282 7.680944 0.125765 1.038972 0.78079203E+01 0.75628749E+02 1.657828 1.602518 -0.738422 2.527774 0.999465 3.319960 9.012620 0.512688 1.233393 -0.720784 0.016622 -0.013891 0.018587 0.028543 -0.007729 0.003091 0.003354 0.000926 0.021242 -0.012354 0.004202 0.008152 1.679377 1.809186 -0.410752 0.192548 1.728294 -0.171934 1.500652 0.001851 41 H 4.692888 7.538184 1.139715 0.256837 0.687127 0.45890627E+01 0.39985939E+02 1.390103 1.331298 -0.998686 2.471785 0.999109 2.995718 8.424920 0.485361 1.448298 -0.673956 0.030716 0.004992 0.012020 0.033360 0.003370 -0.005754 -0.006711 0.006392 0.020676 -0.009527 -0.003438 0.012965 1.435898 1.880367 -0.215507 0.127550 1.183378 -0.066475 1.243950 0.000811 42 H 2.357510 8.500060 1.877956 0.146319 0.964721 0.73775476E+01 0.72158484E+02 1.716682 1.666095 -1.310309 2.271701 0.993438 3.712803 10.950575 0.443825 1.410974 -0.680489 -0.018387 0.022880 -0.010665 0.031230 -0.003514 0.001949 -0.002543 0.011152 -0.000868 -0.007025 -0.000580 0.007605 1.744541 1.793856 -0.503797 0.027423 1.934899 -0.134278 1.504869 0.000170 43 H 3.486299 7.941289 2.810317 0.144437 0.984790 0.73328822E+01 0.70265787E+02 1.639172 1.584644 -0.703731 2.561496 0.999676 3.231144 8.865438 0.497756 1.284163 -0.710056 0.018938 0.006295 0.022954 0.030417 0.003864 0.002233 0.000285 0.009548 0.013852 -0.008469 0.002000 0.006469 1.665115 1.613005 -0.016482 0.364148 1.322909 0.055095 2.059429 0.000583 44 H 4.478264 8.676636 14.008936 0.139317 1.146525 0.87952192E+01 0.87351523E+02 1.744203 1.681189 -0.979597 2.423038 0.997604 3.309647 8.958218 0.511758 1.205085 -0.728420 0.022412 -0.003908 -0.020743 0.030788 -0.002329 -0.006657 -0.009306 0.005013 0.018425 -0.013092 0.000038 0.013054 1.761054 2.129179 -0.110402 -0.377123 1.480996 0.010872 1.672986 -0.000039 45 H 3.623792 9.503757 0.327944 0.125769 1.038952 0.78077284E+01 0.75626378E+02 1.657803 1.602495 -0.738417 2.527780 0.999465 3.319922 9.012468 0.512693 1.233388 -0.720785 -0.003719 0.021341 0.018587 0.028544 -0.003463 0.004451 0.001000 -0.013848 0.021242 -0.012353 0.004201 0.008152 1.679352 1.392776 -0.170343 -0.052623 2.144649 0.252712 1.500630 0.001851 46 H 10.888815 3.783613 1.139715 0.256842 0.687123 0.45890325E+01 0.39985617E+02 1.390097 1.331292 -0.998687 2.471789 0.999109 2.995729 8.424950 0.485363 1.448294 -0.673956 -0.011036 -0.029097 0.012020 0.033360 0.001083 -0.002935 0.008339 -0.009032 0.020677 -0.009527 -0.003438 0.012965 1.435892 1.544253 0.409557 -0.121343 1.519479 -0.077223 1.243944 0.000811 47 H -0.524487 5.325171 1.877956 0.146313 0.964757 0.73779073E+01 0.72162946E+02 1.716728 1.666139 -1.310353 2.271672 0.993438 3.712903 10.950974 0.443818 1.410978 -0.680488 0.029006 0.004482 -0.010667 0.031229 0.006584 -0.003180 -0.000417 0.000509 -0.000873 -0.007023 -0.000583 0.007606 1.744590 2.336012 0.190834 -0.130005 1.392849 0.043392 1.504908 0.000170 48 H -1.572792 4.626997 2.810317 0.144436 0.984807 0.73330515E+01 0.70267902E+02 1.639198 1.584669 -0.703744 2.561490 0.999676 3.231182 8.865609 0.497749 1.284173 -0.710054 -0.004019 -0.019549 0.022953 0.030416 0.002202 -0.000870 -0.002076 -0.011467 0.013850 -0.008468 0.002000 0.006469 1.665142 1.409729 0.133861 -0.134365 1.526231 -0.342917 2.059466 0.000583 49 H -1.431945 3.400256 14.008936 0.139319 1.146549 0.87954598E+01 0.87354648E+02 1.744238 1.681221 -0.979611 2.423033 0.997604 3.309685 8.958405 0.511748 1.205098 -0.728417 -0.014592 -0.017456 -0.020742 0.030788 0.003335 -0.004731 0.010418 0.001528 0.018424 -0.013092 0.000038 0.013054 1.761090 1.738689 0.335884 0.197982 1.871564 0.321172 1.673018 -0.000039 50 H -0.288401 3.726690 0.327944 0.125769 1.038954 0.78077439E+01 0.75626599E+02 1.657808 1.602499 -0.738410 2.527783 0.999465 3.319925 9.012493 0.512691 1.233392 -0.720784 0.020341 -0.007451 0.018588 0.028544 -0.004266 -0.001359 -0.004355 0.012923 0.021242 -0.012353 0.004202 0.008152 1.679356 2.104208 -0.240399 0.245168 1.433226 -0.080783 1.500635 0.001851 51 H 4.539298 0.295068 1.139715 0.256839 0.687124 0.45890380E+01 0.39985670E+02 1.390097 1.331292 -0.998670 2.471796 0.999109 2.995732 8.424953 0.485363 1.448293 -0.673957 -0.019680 0.024106 0.012020 0.033360 -0.004452 0.008689 -0.001627 0.002641 0.020677 -0.009527 -0.003438 0.012965 1.435893 1.170985 -0.194050 -0.006206 1.892748 0.143699 1.243945 0.000810 52 H -1.833023 9.408499 1.877956 0.146311 0.964759 0.73779155E+01 0.72162978E+02 1.716724 1.666134 -1.310334 2.271682 0.993438 3.712897 10.950919 0.443821 1.410969 -0.680490 -0.010620 -0.027361 -0.010666 0.031228 -0.003071 0.001230 0.002962 -0.011660 -0.000870 -0.007025 -0.000581 0.007606 1.744585 1.463370 0.312985 0.102581 2.265482 0.090890 1.504903 0.000169 53 H -1.913507 10.665444 2.810317 0.144436 0.984781 0.73327955E+01 0.70264773E+02 1.639165 1.584638 -0.703703 2.561511 0.999676 3.231130 8.865398 0.497756 1.284168 -0.710055 -0.014919 0.013254 0.022955 0.030416 -0.006067 -0.001362 0.001790 0.001918 0.013854 -0.008470 0.002002 0.006468 1.665108 1.381153 -0.117373 -0.229786 1.554750 0.287813 2.059419 0.000583 54 H -3.046319 11.156837 14.008936 0.139315 1.146576 0.87957223E+01 0.87357928E+02 1.744266 1.681247 -0.979635 2.423019 0.997604 3.309731 8.958571 0.511744 1.205099 -0.728416 -0.007820 0.021364 -0.020743 0.030787 -0.001006 0.011387 -0.001111 -0.006542 0.018427 -0.013093 0.000039 0.013054 1.761119 1.547483 -0.225483 0.179156 2.062828 -0.332053 1.673045 -0.000039 55 H -3.335391 10.003282 0.327944 0.125765 1.038995 0.78081516E+01 0.75631670E+02 1.657863 1.602549 -0.738441 2.527765 0.999464 3.320012 9.012849 0.512678 1.233406 -0.720781 -0.016622 -0.013891 0.018587 0.028543 0.007729 -0.003091 0.003355 0.000924 0.021242 -0.012354 0.004202 0.008152 1.679413 1.809226 0.410766 -0.192554 1.728332 -0.171940 1.500681 0.001851 56 H -2.014112 4.078681 6.213285 0.256837 0.687139 0.45891645E+01 0.39987004E+02 1.390111 1.331305 -0.998677 2.471789 0.999109 2.995751 8.425001 0.485364 1.448281 -0.673959 0.030716 -0.004992 -0.012020 0.033360 -0.003370 0.005754 -0.006711 0.006392 0.020675 -0.009527 -0.003437 0.012965 1.435907 1.880379 0.215510 -0.127552 1.183384 -0.066476 1.243957 0.000811 57 H 9.064511 3.116805 5.475044 0.146318 0.964722 0.73775652E+01 0.72158739E+02 1.716687 1.666101 -1.310313 2.271699 0.993438 3.712815 10.950637 0.443823 1.410979 -0.680488 -0.018387 -0.022880 0.010665 0.031230 0.003514 -0.001949 -0.002543 0.011152 -0.000868 -0.007025 -0.000580 0.007606 1.744547 1.793862 0.503799 -0.027424 1.934905 -0.134280 1.504874 0.000170 58 H 10.193299 3.675576 4.542683 0.144437 0.984793 0.73329155E+01 0.70266263E+02 1.639182 1.584654 -0.703730 2.561498 0.999676 3.231156 8.865512 0.497751 1.284173 -0.710054 0.018938 -0.006295 -0.022954 0.030416 -0.003864 -0.002233 0.000285 0.009548 0.013853 -0.008469 0.002000 0.006469 1.665126 1.613015 0.016482 -0.364152 1.322917 0.055096 2.059445 0.000583 59 H 11.185264 2.940229 8.050064 0.139316 1.146565 0.87956204E+01 0.87356649E+02 1.744255 1.681236 -0.979624 2.423025 0.997604 3.309713 8.958504 0.511746 1.205098 -0.728417 0.022412 0.003909 0.020743 0.030787 0.002330 0.006656 -0.009306 0.005014 0.018427 -0.013093 0.000039 0.013054 1.761107 2.129250 0.110408 0.377141 1.481037 0.010873 1.673035 -0.000039 60 H 10.330792 2.113108 7.025056 0.125768 1.038979 0.78080000E+01 0.75629857E+02 1.657849 1.602537 -0.738437 2.527770 0.999464 3.319981 9.012753 0.512679 1.233410 -0.720780 -0.003720 -0.021341 -0.018587 0.028544 0.003464 -0.004451 0.001000 -0.013850 0.021242 -0.012354 0.004202 0.008152 1.679399 1.392811 0.170352 0.052626 2.144716 0.252724 1.500670 0.001851 61 H 4.181814 7.833252 6.213285 0.256842 0.687110 0.45889250E+01 0.39984473E+02 1.390085 1.331282 -0.998686 2.471789 0.999109 2.995691 8.424839 0.485361 1.448306 -0.673954 -0.011036 0.029097 -0.012020 0.033360 -0.001082 0.002935 0.008338 -0.009032 0.020677 -0.009527 -0.003438 0.012965 1.435880 1.544240 -0.409551 0.121341 1.519465 -0.077222 1.243935 0.000811 62 H 6.182513 6.291694 5.475044 0.146312 0.964764 0.73779685E+01 0.72163623E+02 1.716729 1.666139 -1.310356 2.271671 0.993438 3.712913 10.950974 0.443821 1.410967 -0.680490 0.029006 -0.004482 0.010667 0.031229 -0.006584 0.003180 -0.000417 0.000508 -0.000873 -0.007024 -0.000583 0.007606 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1.381269 8.038153 -1.212050 8.154318 0.000547 74 C 4.256933 3.156302 1.010302 0.657240 19.209850 0.23207548E+03 0.47542161E+04 6.795553 5.548969 -0.218242 2.001030 0.999344 22.012631 62.901579 0.600938 0.497538 -0.998503 0.026184 0.017112 0.011234 0.033236 -0.040260 -0.076597 0.045518 0.011488 0.090404 -0.069303 -0.047030 0.116333 7.483627 7.065785 -0.614692 2.780258 8.206224 -2.238555 7.178873 0.001208 75 C 8.803608 5.095157 12.380981 0.690179 19.275440 0.21839534E+03 0.43848053E+04 6.705468 5.331055 0.052745 2.103382 0.999716 20.846483 58.028368 0.625151 0.487994 -1.008321 0.023833 -0.052745 -0.021899 0.061884 0.040315 -0.079268 -0.042553 0.033219 -0.031391 -0.076461 -0.037220 0.113681 7.437830 6.411247 -0.092422 2.800028 6.817226 2.229070 9.085017 0.000673 76 C 8.180528 6.418318 12.673631 -0.246358 25.734202 0.42070935E+03 0.98602893E+04 7.638180 6.831898 -0.187083 1.942352 0.996880 29.475928 86.032236 0.628155 0.416037 -1.059018 0.041633 0.060519 0.091334 0.117208 0.036353 0.010362 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-0.036915 -0.022709 -0.093160 0.036440 0.056720 9.547900 9.663266 -0.862325 -1.848549 11.104583 -1.522605 7.875852 -0.001540 170 O 8.843179 2.298978 9.172132 -0.612933 34.715075 0.52438501E+03 0.12529277E+05 8.412189 7.075091 0.442180 2.188485 0.994922 27.995976 73.397944 0.716119 0.357969 -1.139656 0.013879 -0.006342 -0.020694 0.025711 0.080564 0.037483 -0.011254 -0.073820 0.078051 -0.111933 0.033706 0.078227 9.376709 6.559667 2.375161 -2.135009 12.063204 -3.435737 9.507256 0.000364 171 O 3.694886 4.666495 5.802988 -0.539230 32.693123 0.51347391E+03 0.12165791E+05 8.010970 6.949648 0.668799 2.277979 0.997800 26.829983 69.327269 0.732902 0.352727 -1.147483 0.007080 0.008103 -0.017174 0.020266 -0.026334 -0.029210 -0.022203 0.097303 0.125577 -0.083085 0.018229 0.064855 8.738779 9.808324 -0.252960 -4.492686 6.040151 0.378696 10.367863 0.056161 172 O 4.981960 4.472493 4.044150 -0.650604 43.063209 0.61864578E+03 0.15401750E+05 9.740987 7.742431 0.249964 2.114788 0.995675 28.825403 77.086306 0.677071 0.363366 -1.135651 -0.082177 0.011983 0.039979 0.092168 -0.053250 0.036294 -0.002669 0.042493 0.103924 -0.077820 0.007775 0.070045 11.209475 8.502992 -2.714381 -4.276721 9.149214 4.872672 15.976219 0.008218 173 O 5.520532 5.256631 8.192713 -0.672771 38.807132 0.72437871E+03 0.18788351E+05 9.133070 8.433951 -0.004908 2.020195 0.994768 30.009463 82.324050 0.641291 0.368237 -1.130147 -0.006236 0.024726 -0.044143 0.050979 0.032238 -0.055891 0.045254 -0.037809 -0.022694 -0.093156 0.036437 0.056718 9.547544 9.997088 1.055202 2.242830 10.769943 -0.839535 7.875603 -0.001541 174 O 7.001437 6.508929 9.172132 -0.612910 34.710751 0.52430530E+03 0.12526852E+05 8.411384 7.074455 0.442596 2.188644 0.994924 27.994412 73.391470 0.716169 0.357959 -1.139668 -0.001456 0.015169 -0.020699 0.025703 -0.008305 -0.008996 0.038067 0.176379 0.077992 -0.111880 0.033682 0.078199 9.375782 12.742879 1.195352 4.042509 5.878110 -0.131122 9.506355 0.000364 175 O 7.525254 0.866618 5.802988 -0.539229 32.692704 0.51346634E+03 0.12165559E+05 8.010880 6.949577 0.668841 2.277994 0.997800 26.829825 69.326567 0.732909 0.352725 -1.147485 -0.010559 0.002078 -0.017184 0.020275 -0.028965 0.033832 -0.014204 -0.094273 0.125607 -0.083091 0.018224 0.064867 8.738671 6.763051 -1.505172 1.918356 9.085233 -4.080069 10.367730 0.056162 176 O 7.049728 2.078257 4.044150 -0.650698 43.066895 0.61871863E+03 0.15403974E+05 9.741340 7.742732 0.250770 2.114985 0.995681 28.827461 77.092137 0.677080 0.363351 -1.135665 0.030734 -0.077227 0.039987 0.092236 0.008259 -0.015855 0.032866 -0.113359 0.103907 -0.077780 0.007668 0.070112 11.209860 6.637196 1.637138 -2.081652 11.015687 -6.140236 15.976697 0.008219 177 O 6.101358 2.152605 8.192713 -0.672753 38.808107 0.72440433E+03 0.18789239E+05 9.133370 8.434225 -0.005330 2.020068 0.994766 30.009676 82.325941 0.641265 0.368248 -1.130135 -0.018301 -0.017760 -0.044127 0.050966 0.000271 -0.011243 -0.071020 0.074724 -0.022721 -0.093140 0.036422 0.056718 9.547852 11.491042 -0.192997 -0.394427 9.276775 2.362121 7.875740 -0.001541 178 O 4.276383 2.808958 9.172132 -0.612946 34.714367 0.52437164E+03 0.12528859E+05 8.412009 7.074943 0.442330 2.188532 0.994923 27.995886 73.397047 0.716137 0.357963 -1.139663 -0.012431 -0.008864 -0.020690 0.025713 -0.072252 -0.028480 -0.026843 -0.102627 0.078062 -0.111936 0.033703 0.078232 9.376507 8.630138 -3.570565 -1.907894 9.992306 3.566794 9.507077 0.000364 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.997863 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= 60474 The rms potential error without charges in kcal/mol is= 6.78682 The rms potential error with partial charges in kcal/mol is= 0.64379 The RRMSE value at monopole order= 0.09486 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63635 The RRMSE value at monopole order with cloud penetration is= 0.09376 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67560 The RRMSE value at dipole order= 0.09955 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66495 The RRMSE value at dipole order with cloud penetration= 0.09798 ****************************************************** 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.