212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.027500 0.000000 0.000000 }, { -3.106146 17.871071 0.000000 }, { 0.000000 0.000000 24.704000 }] Nd 0.452589 8.649598 14.800908 2.126063 Nd 3.468765 9.221473 2.448908 2.126065 Nd 3.468765 9.221473 9.903092 2.126060 Nd 0.452589 8.649598 22.255092 2.126057 Cu -2.120219 17.084029 12.539009 0.172023 Cu 1.810496 16.790765 14.343389 0.197242 Cu 5.102031 0.953422 16.902971 0.163592 Cu 6.041573 0.787042 0.187009 0.172023 Cu 2.110858 1.080306 1.991389 0.197239 Cu -1.180677 16.917649 4.550971 0.163594 Cu 6.041573 0.787042 12.164991 0.172023 Cu 2.110858 1.080306 10.360611 0.197238 Cu -1.180677 16.917649 7.801029 0.163595 Cu -2.120219 17.084029 24.516991 0.172024 Cu 1.810496 16.790765 22.712611 0.197242 Cu 5.102031 0.953422 20.153029 0.163593 Cu 2.216494 16.697656 18.528000 0.125106 Cu 1.704860 1.173415 6.176000 0.125101 H -2.069762 15.336953 14.938509 0.089950 H -1.576264 13.156682 15.523994 0.140203 H -0.738122 12.422181 11.665229 0.127982 H -1.287529 14.600665 11.173619 0.088666 H 1.792125 14.162824 15.746330 0.091162 H 2.104186 11.930727 15.343654 0.133143 H 2.650386 12.831429 11.467597 0.122333 H 2.255451 15.034932 11.971558 0.085144 H 2.433635 1.880037 16.139123 0.085433 H 1.257846 3.817261 15.771034 0.127216 H 4.642488 5.890305 16.349107 0.133228 H 5.688762 3.897681 16.788838 0.087111 H 5.991116 2.534118 2.586509 0.089948 H 5.497618 4.714389 3.171994 0.140199 H 4.659476 5.448890 24.017229 0.127985 H 5.208883 3.270406 23.525619 0.088669 H 2.129229 3.708247 3.394330 0.091159 H 1.817168 5.940344 2.991654 0.133140 H 1.270968 5.039642 23.819597 0.122337 H 1.665903 2.836139 24.323558 0.085147 H 1.487719 15.991034 3.787123 0.085433 H 2.663508 14.053810 3.419034 0.127218 H -0.721134 11.980766 3.997107 0.133227 H -1.767408 13.973390 4.436838 0.087111 H 5.991116 2.534118 9.765491 0.089948 H 5.497618 4.714389 9.180006 0.140199 H 4.659476 5.448890 13.038771 0.127985 H 5.208883 3.270406 13.530381 0.088669 H 2.129229 3.708247 8.957670 0.091159 H 1.817168 5.940344 9.360346 0.133140 H 1.270968 5.039642 13.236403 0.122337 H 1.665903 2.836139 12.732442 0.085147 H 1.487719 15.991034 8.564877 0.085433 H 2.663508 14.053810 8.932966 0.127219 H -0.721134 11.980766 8.354893 0.133228 H -1.767408 13.973390 7.915162 0.087114 H -2.069762 15.336953 22.117491 0.089949 H -1.576264 13.156682 21.532006 0.140202 H -0.738122 12.422181 0.686771 0.127982 H -1.287529 14.600665 1.178381 0.088666 H 1.792125 14.162824 21.309670 0.091161 H 2.104186 11.930727 21.712346 0.133142 H 2.650386 12.831429 0.884403 0.122333 H 2.255451 15.034932 0.380442 0.085144 H 2.433635 1.880037 20.916877 0.085433 H 1.257846 3.817261 21.284966 0.127216 H 4.642488 5.890305 20.706893 0.133227 H 5.688762 3.897681 20.267162 0.087112 H -1.956704 15.980312 18.528000 0.076856 H -0.560305 14.148527 18.528000 0.116997 H 3.222677 11.794907 18.528000 0.139458 H 1.937915 13.683879 18.528000 0.091660 H 5.878058 1.890759 6.176000 0.076861 H 4.481659 3.722544 6.176000 0.117001 H 0.698677 6.076164 6.176000 0.139464 H 1.983439 4.187192 6.176000 0.091665 C -1.812196 14.736485 14.275453 0.080098 C -1.508145 13.431897 14.638849 -0.131157 C -1.101009 12.549066 13.652419 0.027242 C -1.015232 12.997630 12.340636 -0.147524 C -1.344583 14.302218 12.053082 0.062299 C -0.733656 11.139039 14.024461 0.565705 C 1.957940 13.884035 14.875020 0.081442 C 2.154358 12.543705 14.645766 -0.143978 C 2.428650 12.121947 13.347818 -0.009140 C 2.468769 13.079837 12.345824 -0.145018 C 2.238293 14.405870 12.656847 0.072476 C 2.664542 10.663668 13.035313 0.696293 C 2.878791 2.694958 16.195942 0.084527 C 2.166385 3.858364 15.967183 -0.150063 C 2.804333 5.084320 16.029932 0.032442 C 4.164710 5.093255 16.319462 -0.148224 C 4.787118 3.881597 16.561562 0.074329 C 2.040963 6.354953 15.763375 0.591133 C 5.733550 3.134586 1.923453 0.080098 C 5.429499 4.439174 2.286849 -0.131157 C 5.022363 5.322005 1.300419 0.027243 C 4.936586 4.873441 -0.011364 -0.147524 C 5.265937 3.568853 24.405082 0.062300 C 4.655010 6.732032 1.672461 0.565706 C 1.963414 3.987036 2.523020 0.081441 C 1.766996 5.327366 2.293766 -0.143979 C 1.492704 5.749124 0.995818 -0.009140 C 1.452585 4.791234 -0.006176 -0.145017 C 1.683061 3.465201 0.304847 0.072475 C 1.256812 7.207403 0.683313 0.696292 C 1.042563 15.176113 3.843942 0.084531 C 1.754969 14.012707 3.615183 -0.150061 C 1.117021 12.786751 3.677932 0.032441 C -0.243356 12.777816 3.967462 -0.148222 C -0.865764 13.989474 4.209562 0.074331 C 1.880391 11.516118 3.411375 0.591133 C 5.733550 3.134586 10.428547 0.080098 C 5.429499 4.439174 10.065151 -0.131157 C 5.022363 5.322005 11.051581 0.027242 C 4.936586 4.873441 12.363364 -0.147524 C 5.265937 3.568853 12.650918 0.062300 C 4.655010 6.732032 10.679539 0.565706 C 1.963414 3.987036 9.828980 0.081441 C 1.766996 5.327366 10.058234 -0.143978 C 1.492704 5.749124 11.356182 -0.009140 C 1.452585 4.791234 12.358176 -0.145018 C 1.683061 3.465201 12.047153 0.072476 C 1.256812 7.207403 11.668687 0.696293 C 1.042563 15.176113 8.508058 0.084535 C 1.754969 14.012707 8.736817 -0.150058 C 1.117021 12.786751 8.674068 0.032441 C -0.243356 12.777816 8.384538 -0.148220 C -0.865764 13.989474 8.142438 0.074333 C 1.880391 11.516118 8.940625 0.591133 C -1.812196 14.736485 22.780547 0.080097 C -1.508145 13.431897 22.417151 -0.131157 C -1.101009 12.549066 23.403581 0.027242 C -1.015232 12.997630 0.011364 -0.147524 C -1.344583 14.302218 0.298918 0.062299 C -0.733656 11.139039 23.031539 0.565705 C 1.957940 13.884035 22.180980 0.081441 C 2.154358 12.543705 22.410234 -0.143978 C 2.428650 12.121947 23.708182 -0.009139 C 2.468769 13.079837 0.006176 -0.145017 C 2.238293 14.405870 24.399153 0.072475 C 2.664542 10.663668 24.020687 0.696292 C 2.878791 2.694958 20.860058 0.084527 C 2.166385 3.858364 21.088817 -0.150063 C 2.804333 5.084320 21.026068 0.032442 C 4.164710 5.093255 20.736538 -0.148225 C 4.787118 3.881597 20.494438 0.074329 C 2.040963 6.354953 21.292625 0.591132 C -2.333103 15.129649 18.528000 0.057921 C -1.481963 14.025217 18.528000 -0.172924 C -2.010885 12.742074 18.528000 0.045982 C 3.628265 12.631273 18.528000 -0.144053 C 2.862826 13.780383 18.528000 0.058171 C -1.088010 11.532202 18.528000 0.563107 C 6.254457 2.741422 6.176000 0.057924 C 5.403317 3.845854 6.176000 -0.172918 C 5.932239 5.128997 6.176000 0.045974 C 0.293089 5.239798 6.176000 -0.144047 C 1.058528 4.090688 6.176000 0.058172 C 5.009364 6.338869 6.176000 0.563130 I -0.019405 0.526482 14.573631 -0.269255 I 0.419026 16.846701 16.556621 -0.247721 I 3.940759 17.344589 2.221631 -0.269264 I 3.502328 1.024370 4.204621 -0.247725 I 3.940759 17.344589 10.130369 -0.269266 I 3.502328 1.024370 8.147379 -0.247725 I -0.019405 0.526482 22.482369 -0.269255 I 0.419026 16.846701 20.499379 -0.247720 I 3.513750 0.000000 12.352000 -0.339683 I 3.513750 0.000000 0.000000 -0.339679 I 0.036357 1.040990 18.528000 -0.250301 I 3.884997 16.830081 6.176000 -0.250305 N -1.749832 15.166106 13.014314 -0.158193 N 1.992041 14.819943 13.905388 -0.166322 N 4.186217 2.693170 16.494861 -0.154570 N 5.671186 2.704965 0.662314 -0.158192 N 1.929313 3.051128 1.553388 -0.166323 N -0.264863 15.177901 4.142861 -0.154572 N 5.671186 2.704965 11.689686 -0.158192 N 1.929313 3.051128 10.798612 -0.166324 N -0.264863 15.177901 8.209139 -0.154571 N -1.749832 15.166106 24.041686 -0.158193 N 1.992041 14.819943 23.150612 -0.166322 N 4.186217 2.693170 20.561139 -0.154570 N 3.364457 15.022422 18.528000 -0.170060 N 0.556897 2.848649 6.176000 -0.170051 O -0.394484 10.335913 13.101766 -0.643628 O -0.709512 10.814142 15.236439 -0.628062 O 2.358985 9.817830 13.904646 -0.648910 O 3.180471 10.420443 11.913751 -0.674831 O 2.664139 7.435438 15.587977 -0.628225 O 0.794903 6.298838 15.710756 -0.683265 O 4.315838 7.535158 0.749766 -0.643623 O 4.630866 7.056929 2.884439 -0.628068 O 1.562369 8.053241 1.552646 -0.648912 O 0.740883 7.450628 24.265751 -0.674828 O 1.257215 10.435633 3.235977 -0.628226 O 3.126451 11.572233 3.358756 -0.683267 O 4.315838 7.535158 11.602234 -0.643624 O 4.630866 7.056929 9.467561 -0.628068 O 1.562369 8.053241 10.799354 -0.648912 O 0.740883 7.450628 12.790249 -0.674828 O 1.257215 10.435633 9.116023 -0.628224 O 3.126451 11.572233 8.993244 -0.683265 O -0.394484 10.335913 23.954234 -0.643628 O -0.709512 10.814142 21.819561 -0.628063 O 2.358985 9.817830 23.151354 -0.648910 O 3.180471 10.420443 0.438249 -0.674830 O 2.664139 7.435438 21.468023 -0.628225 O 0.794903 6.298838 21.345244 -0.683266 O 0.143083 11.726997 18.528000 -0.637708 O -1.648024 10.395602 18.528000 -0.681325 O 3.778271 6.144074 6.176000 -0.637715 O 5.569378 7.475469 6.176000 -0.681336 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 0.452589 8.649598 14.800908 2.126063 105.600362 0.25130388E+04 0.81655736E+05 14.305826 13.070276 3.322564 2.702284 0.997646 81.702517 189.645927 0.739464 0.254919 -1.349771 0.004093 -0.006657 -0.025473 0.026645 0.174928 0.009688 0.121944 0.276415 0.118116 -0.278547 0.051887 0.226661 15.386769 12.178865 -3.943423 -0.401685 22.410069 -0.717769 11.571372 -0.000056 2 Nd 3.468765 9.221473 2.448908 2.126065 105.600203 0.25130341E+04 0.81655542E+05 14.305813 13.070265 3.322559 2.702283 0.997646 81.702441 189.645703 0.739464 0.254919 -1.349771 -0.004094 0.006656 -0.025475 0.026647 0.174927 -0.009689 -0.121944 0.276412 0.118109 -0.278544 0.051884 0.226660 15.386754 12.178857 -3.943417 0.401685 22.410049 0.717772 11.571356 -0.000093 3 Nd 3.468765 9.221473 9.903092 2.126060 105.600299 0.25130371E+04 0.81655667E+05 14.305823 13.070274 3.322555 2.702282 0.997646 81.702465 189.645802 0.739464 0.254919 -1.349771 -0.004094 0.006656 0.025475 0.026646 0.174927 0.009690 0.121944 0.276413 0.118108 -0.278544 0.051883 0.226661 15.386765 12.178863 -3.943418 -0.401686 22.410065 -0.717770 11.571365 -0.000048 4 Nd 0.452589 8.649598 22.255092 2.126057 105.600551 0.25130445E+04 0.81655968E+05 14.305846 13.070293 3.322557 2.702282 0.997646 81.702561 189.646102 0.739463 0.254919 -1.349771 0.004093 -0.006657 0.025473 0.026645 0.174928 -0.009688 -0.121945 0.276415 0.118119 -0.278548 0.051888 0.226661 15.386791 12.178882 -3.943431 0.401685 22.410103 0.717770 11.571387 -0.000097 5 Cu -2.120219 17.084029 12.539009 0.172023 90.669075 0.20073265E+04 0.66288727E+05 20.106227 17.625398 0.416495 1.873550 0.998976 61.471882 182.207023 0.319590 0.580352 -1.022135 0.055132 0.003859 0.013655 0.056928 0.022854 -0.004125 0.038039 0.059933 0.205522 -0.081307 0.002626 0.078681 22.796213 23.635829 -4.714833 0.824557 27.155861 -5.362212 17.596950 -0.000046 6 Cu 1.810496 16.790765 14.343389 0.197242 97.506540 0.24925539E+04 0.86206108E+05 19.951916 18.712260 0.456803 1.887520 0.999175 60.712426 179.466077 0.336181 0.526792 -1.055495 -0.015603 0.036203 -0.003435 0.039571 -0.001556 0.026122 -0.020081 0.064214 0.031153 -0.045527 -0.002637 0.048164 21.327605 18.574648 0.406463 -0.911910 25.249561 1.032635 20.158606 -0.000009 7 Cu 5.102031 0.953422 16.902971 0.163592 110.281607 0.26080875E+04 0.91278899E+05 21.453275 19.028061 0.405456 1.863363 0.999508 62.079813 184.927435 0.336171 0.520593 -1.058050 0.029155 -0.010985 -0.043977 0.053895 0.009054 -0.041168 0.025558 0.120869 0.012929 -0.075227 -0.005420 0.080647 23.825640 19.497405 -4.114636 3.876245 25.710310 -3.797235 26.269205 0.000007 8 Cu 6.041573 0.787042 0.187009 0.172023 90.668445 0.20073101E+04 0.66288092E+05 20.106196 17.625375 0.416464 1.873542 0.998976 61.471731 182.206824 0.319589 0.580355 -1.022133 -0.055131 -0.003858 0.013658 0.056929 0.022857 0.004124 -0.038038 0.059931 0.205533 -0.081308 0.002624 0.078684 22.796175 23.635803 -4.714825 -0.824556 27.155802 5.362196 17.596920 -0.000055 9 Cu 2.110858 1.080306 1.991389 0.197239 97.507960 0.24925971E+04 0.86207899E+05 19.951995 18.712325 0.456867 1.887534 0.999175 60.713161 179.468034 0.336184 0.526787 -1.055499 0.015609 -0.036208 -0.003430 0.039578 -0.001552 -0.026123 0.020078 0.064202 0.031133 -0.045520 -0.002640 0.048160 21.327696 18.574721 0.406467 0.911917 25.249678 -1.032644 20.158688 -0.000019 10 Cu -1.180677 16.917649 4.550971 0.163594 110.281097 0.26080726E+04 0.91278274E+05 21.453247 19.028039 0.405446 1.863362 0.999508 62.079661 184.927024 0.336170 0.520595 -1.058048 -0.029156 0.010984 -0.043976 0.053895 0.009054 0.041170 -0.025556 0.120871 0.012929 -0.075227 -0.005423 0.080650 23.825607 19.497375 -4.114629 -3.876235 25.710292 3.797229 26.269155 0.000000 11 Cu 6.041573 0.787042 12.164991 0.172023 90.668159 0.20073025E+04 0.66287792E+05 20.106179 17.625362 0.416452 1.873540 0.998977 61.471587 182.206452 0.319588 0.580356 -1.022132 -0.055131 -0.003858 -0.013658 0.056928 0.022858 -0.004125 0.038037 0.059931 0.205533 -0.081309 0.002625 0.078684 22.796154 23.635779 -4.714821 0.824555 27.155782 -5.362190 17.596903 -0.000050 12 Cu 2.110858 1.080306 10.360611 0.197238 97.508039 0.24925993E+04 0.86207988E+05 19.951990 18.712319 0.456873 1.887535 0.999175 60.713175 179.468025 0.336184 0.526786 -1.055499 0.015609 -0.036208 0.003431 0.039579 -0.001552 0.026123 -0.020077 0.064202 0.031132 -0.045519 -0.002640 0.048159 21.327689 18.574712 0.406467 -0.911916 25.249675 1.032642 20.158680 -0.000010 13 Cu -1.180677 16.917649 7.801029 0.163595 110.280650 0.26080605E+04 0.91277771E+05 21.453237 19.028033 0.405427 1.863357 0.999508 62.079478 184.926609 0.336169 0.520597 -1.058047 -0.029156 0.010983 0.043976 0.053894 0.009054 -0.041172 0.025556 0.120871 0.012932 -0.075228 -0.005424 0.080651 23.825593 19.497363 -4.114620 3.876230 25.710271 -3.797223 26.269147 -0.000000 14 Cu -2.120219 17.084029 24.516991 0.172024 90.669070 0.20073264E+04 0.66288723E+05 20.106224 17.625396 0.416495 1.873550 0.998976 61.471903 182.207080 0.319590 0.580351 -1.022135 0.055132 0.003858 -0.013654 0.056928 0.022854 0.004125 -0.038040 0.059933 0.205524 -0.081307 0.002625 0.078682 22.796210 23.635829 -4.714831 -0.824556 27.155852 5.362211 17.596949 -0.000053 15 Cu 1.810496 16.790765 22.712611 0.197242 97.506777 0.24925612E+04 0.86206413E+05 19.951930 18.712272 0.456813 1.887522 0.999175 60.712551 179.466413 0.336182 0.526791 -1.055495 -0.015604 0.036203 0.003434 0.039572 -0.001556 -0.026123 0.020080 0.064212 0.031151 -0.045527 -0.002637 0.048164 21.327621 18.574663 0.406464 0.911911 25.249578 -1.032635 20.158622 -0.000019 16 Cu 5.102031 0.953422 20.153029 0.163593 110.281544 0.26080854E+04 0.91278813E+05 21.453270 19.028057 0.405455 1.863363 0.999508 62.079793 184.927370 0.336170 0.520593 -1.058049 0.029156 -0.010985 0.043976 0.053895 0.009054 0.041168 -0.025557 0.120869 0.012928 -0.075227 -0.005420 0.080647 23.825636 19.497402 -4.114637 -3.876244 25.710306 3.797235 26.269198 0.000003 17 Cu 2.216494 16.697656 18.528000 0.125106 115.497507 0.27201424E+04 0.96068734E+05 21.784831 19.143385 0.476739 1.875612 0.999499 62.922242 187.406236 0.343272 0.505216 -1.067546 -0.002185 -0.014121 -0.000000 0.014289 0.064266 0.000000 -0.000000 0.145462 -0.081750 -0.083431 -0.027250 0.110682 24.390789 20.792117 -5.978036 -0.000000 26.010594 0.000001 26.369656 0.000005 18 Cu 1.704860 1.173415 6.176000 0.125101 115.498000 0.27201574E+04 0.96069389E+05 21.784894 19.143438 0.476750 1.875613 0.999499 62.922532 187.407200 0.343272 0.505216 -1.067546 0.002186 0.014116 0.000001 0.014284 0.064260 -0.000001 -0.000001 0.145461 -0.081752 -0.083427 -0.027251 0.110677 24.390862 20.792178 -5.978041 -0.000001 26.010653 0.000002 26.369754 -0.000003 19 H -2.069762 15.336953 14.938509 0.089950 1.021162 0.75801012E+01 0.74696740E+02 1.771677 1.684381 -1.283968 2.262620 0.993126 3.939927 11.691309 0.442835 1.403580 -0.680897 -0.010967 0.026738 0.036237 0.046350 -0.002955 -0.007612 0.001383 -0.014198 0.039092 -0.016016 0.000662 0.015353 1.799330 1.542807 -0.185179 -0.177421 1.904588 0.432368 1.950596 0.000007 20 H -1.576264 13.156682 15.523994 0.140203 0.831601 0.59513398E+01 0.55137994E+02 1.548870 1.497528 -1.072621 2.391879 0.997121 3.462265 9.922565 0.467847 1.413079 -0.680572 -0.000980 -0.015097 0.036553 0.039560 -0.002551 -0.001937 -0.003279 -0.011460 0.018433 -0.009778 0.001655 0.008122 1.560773 1.300111 -0.020313 -0.070431 1.333472 -0.167614 2.048736 0.000008 21 H -0.738122 12.422181 11.665229 0.127982 0.956535 0.72274163E+01 0.70000778E+02 1.672368 1.629647 -1.097675 2.370649 0.996494 3.584449 10.361448 0.458935 1.377957 -0.687726 0.011870 -0.025338 -0.024034 0.036886 -0.006724 -0.004920 0.004311 -0.011835 0.021144 -0.012889 0.000470 0.012419 1.663335 1.495627 -0.170734 -0.186024 1.682907 0.298073 1.811470 -0.000001 22 H -1.287529 14.600665 11.173619 0.088666 1.034598 0.76018230E+01 0.74846660E+02 1.776474 1.678304 -1.258815 2.272078 0.993760 3.919788 11.567025 0.447710 1.389488 -0.683690 0.006402 0.012341 -0.041276 0.043555 -0.002493 -0.005824 0.000127 -0.012132 0.028047 -0.012708 0.001729 0.010979 1.802328 1.450457 -0.001595 -0.099964 1.562055 -0.347908 2.394471 0.000001 23 H 1.792125 14.162824 15.746330 0.091162 1.016357 0.73373839E+01 0.71611108E+02 1.757938 1.649399 -1.233905 2.285050 0.994346 3.875323 11.388137 0.451362 1.390406 -0.683532 -0.008110 0.007122 0.043003 0.044337 0.003192 -0.005398 -0.004325 -0.013570 0.029242 -0.013256 0.000029 0.013227 1.808408 1.462874 -0.063197 -0.138315 1.518995 0.336195 2.443354 0.000009 24 H 2.104186 11.930727 15.343654 0.133143 1.002048 0.76594815E+01 0.75133811E+02 1.717194 1.671917 -1.111642 2.366545 0.996662 3.561333 10.299007 0.456256 1.368552 -0.690155 -0.000134 -0.020476 0.032969 0.038810 -0.008896 -0.002840 -0.006595 -0.003551 0.037222 -0.016700 0.002015 0.014685 1.707589 1.443417 0.043512 -0.021549 1.768670 -0.305888 1.910680 0.000010 25 H 2.650386 12.831429 11.467597 0.122333 0.912392 0.67837050E+01 0.65151221E+02 1.658947 1.606820 -1.287863 2.274111 0.993748 3.775584 11.134001 0.446840 1.427245 -0.676682 0.007766 -0.009604 -0.033805 0.035990 0.003321 -0.004852 -0.001134 -0.011077 0.033759 -0.012890 0.000372 0.012518 1.657845 1.381736 -0.047814 -0.085255 1.468645 0.207961 2.123155 -0.000000 26 H 2.255451 15.034932 11.971558 0.085144 1.045308 0.78504334E+01 0.78191214E+02 1.806572 1.718711 -1.451793 2.178524 0.991585 4.095858 12.295883 0.435811 1.411052 -0.678690 0.000740 0.027519 -0.034290 0.043974 -0.004877 -0.004630 -0.003104 -0.015891 0.038639 -0.016716 0.002629 0.014087 1.831997 1.496353 0.009372 0.009928 2.015052 -0.500254 1.984587 0.000002 27 H 2.433635 1.880037 16.139123 0.085433 1.052203 0.76032325E+01 0.75301176E+02 1.827272 1.699401 -1.466777 2.165597 0.992026 4.162976 12.557329 0.434188 1.424376 -0.675520 -0.023972 -0.037525 -0.002917 0.044624 0.005882 0.004424 0.000353 0.004999 -0.032039 -0.011752 -0.000642 0.012394 1.881118 1.768149 0.423171 0.047965 2.398421 0.004737 1.476784 0.000000 28 H 1.257846 3.817261 15.771034 0.127216 0.977889 0.70166364E+01 0.67662548E+02 1.715738 1.616647 -1.228306 2.307792 0.994781 3.651474 10.636660 0.454730 1.396795 -0.683326 -0.035923 0.000826 -0.008298 0.036878 0.001011 0.005847 -0.000091 0.008667 -0.028298 -0.011139 0.000309 0.010830 1.758752 2.346481 0.022668 0.197239 1.450685 -0.033703 1.479091 -0.000003 29 H 4.642488 5.890305 16.349107 0.133228 1.108637 0.82137585E+01 0.81392395E+02 1.793440 1.697618 -1.077195 2.383212 0.997242 3.462582 9.826505 0.469780 1.315737 -0.702101 0.017074 0.031309 0.002937 0.035783 0.003029 0.004556 0.002994 0.002374 -0.031339 -0.011905 0.001970 0.009935 1.810840 1.814222 0.384734 0.026700 2.135420 0.002494 1.482878 -0.000007 30 H 5.688762 3.897681 16.788838 0.087111 1.235313 0.90254542E+01 0.91894034E+02 1.940771 1.784349 -1.209478 2.296509 0.994543 3.827540 11.139154 0.454743 1.322884 -0.698662 0.042692 0.005850 0.010531 0.044359 0.007481 0.004749 0.002921 0.003412 -0.045926 -0.016305 0.000008 0.016297 2.014004 2.827389 0.001052 0.274863 1.541370 -0.036021 1.673253 -0.000009 31 H 5.991116 2.534118 2.586509 0.089948 1.021159 0.75800760E+01 0.74696433E+02 1.771675 1.684379 -1.283967 2.262621 0.993126 3.939922 11.691291 0.442835 1.403581 -0.680896 0.010967 -0.026738 0.036237 0.046350 -0.002955 0.007612 -0.001383 -0.014198 0.039092 -0.016016 0.000663 0.015353 1.799328 1.542805 -0.185178 0.177421 1.904586 -0.432367 1.950593 0.000001 32 H 5.497618 4.714389 3.171994 0.140199 0.831603 0.59513622E+01 0.55138252E+02 1.548874 1.497531 -1.072619 2.391879 0.997121 3.462273 9.922592 0.467846 1.413080 -0.680572 0.000980 0.015097 0.036552 0.039559 -0.002551 0.001937 0.003279 -0.011459 0.018433 -0.009778 0.001655 0.008122 1.560777 1.300114 -0.020313 0.070431 1.333474 0.167614 2.048742 0.000004 33 H 4.659476 5.448890 24.017229 0.127985 0.956535 0.72274117E+01 0.70000723E+02 1.672366 1.629646 -1.097676 2.370649 0.996494 3.584448 10.361444 0.458935 1.377955 -0.687726 -0.011869 0.025338 -0.024035 0.036886 -0.006724 0.004920 -0.004311 -0.011835 0.021144 -0.012889 0.000470 0.012419 1.663333 1.495626 -0.170734 0.186024 1.682905 -0.298072 1.811468 -0.000007 34 H 5.208883 3.270406 23.525619 0.088669 1.034595 0.76017964E+01 0.74846330E+02 1.776470 1.678300 -1.258814 2.272079 0.993760 3.919780 11.566994 0.447711 1.389487 -0.683690 -0.006402 -0.012341 -0.041277 0.043555 -0.002493 0.005824 -0.000127 -0.012132 0.028047 -0.012707 0.001729 0.010979 1.802323 1.450454 -0.001595 0.099964 1.562052 0.347906 2.394464 -0.000006 35 H 2.129229 3.708247 3.394330 0.091159 1.016364 0.73374484E+01 0.71611912E+02 1.757947 1.649407 -1.233914 2.285044 0.994345 3.875346 11.388227 0.451361 1.390408 -0.683532 0.008111 -0.007123 0.043003 0.044337 0.003192 0.005398 0.004325 -0.013570 0.029242 -0.013255 0.000029 0.013227 1.808418 1.462881 -0.063198 0.138316 1.519003 -0.336198 2.443369 0.000004 36 H 1.817168 5.940344 2.991654 0.133140 1.002052 0.76595257E+01 0.75134363E+02 1.717200 1.671923 -1.111648 2.366541 0.996662 3.561346 10.299057 0.456255 1.368553 -0.690155 0.000134 0.020476 0.032968 0.038810 -0.008896 0.002840 0.006595 -0.003550 0.037221 -0.016700 0.002015 0.014685 1.707595 1.443421 0.043512 0.021549 1.768676 0.305890 1.910687 0.000005 37 H 1.270968 5.039642 23.819597 0.122337 0.912390 0.67836836E+01 0.65150967E+02 1.658944 1.606817 -1.287865 2.274111 0.993748 3.775578 11.133981 0.446840 1.427245 -0.676682 -0.007766 0.009604 -0.033805 0.035991 0.003321 0.004852 0.001134 -0.011077 0.033759 -0.012890 0.000372 0.012518 1.657842 1.381734 -0.047814 0.085255 1.468642 -0.207960 2.123150 -0.000005 38 H 1.665903 2.836139 24.323558 0.085147 1.045313 0.78504735E+01 0.78191711E+02 1.806576 1.718714 -1.451798 2.178521 0.991585 4.095869 12.295923 0.435812 1.411050 -0.678690 -0.000740 -0.027519 -0.034291 0.043974 -0.004877 0.004630 0.003104 -0.015891 0.038639 -0.016717 0.002629 0.014087 1.832001 1.496355 0.009372 -0.009928 2.015056 0.500255 1.984591 -0.000005 39 H 1.487719 15.991034 3.787123 0.085433 1.052200 0.76032088E+01 0.75300890E+02 1.827271 1.699399 -1.466778 2.165597 0.992026 4.162971 12.557314 0.434188 1.424377 -0.675520 0.023972 0.037525 -0.002917 0.044624 0.005882 -0.004423 -0.000353 0.004999 -0.032039 -0.011753 -0.000642 0.012394 1.881116 1.768147 0.423171 -0.047965 2.398419 -0.004737 1.476782 -0.000002 40 H 2.663508 14.053810 3.419034 0.127218 0.977888 0.70166207E+01 0.67662356E+02 1.715735 1.616645 -1.228305 2.307793 0.994781 3.651469 10.636640 0.454731 1.396794 -0.683326 0.035923 -0.000826 -0.008298 0.036878 0.001012 -0.005847 0.000091 0.008667 -0.028298 -0.011139 0.000309 0.010830 1.758749 2.346476 0.022668 -0.197239 1.450683 0.033703 1.479089 -0.000008 41 H -0.721134 11.980766 3.997107 0.133227 1.108642 0.82138035E+01 0.81392941E+02 1.793445 1.697621 -1.077206 2.383207 0.997242 3.462590 9.826529 0.469780 1.315736 -0.702101 -0.017075 -0.031309 0.002937 0.035783 0.003029 -0.004556 -0.002994 0.002375 -0.031339 -0.011905 0.001970 0.009935 1.810844 1.814227 0.384736 -0.026701 2.135425 -0.002494 1.482881 -0.000015 42 H -1.767408 13.973390 4.436838 0.087111 1.235317 0.90254931E+01 0.91894528E+02 1.940775 1.784352 -1.209484 2.296506 0.994543 3.827547 11.139180 0.454743 1.322883 -0.698662 -0.042692 -0.005850 0.010531 0.044359 0.007481 -0.004749 -0.002921 0.003412 -0.045926 -0.016305 0.000008 0.016297 2.014008 2.827396 0.001051 -0.274865 1.541373 0.036021 1.673256 -0.000013 43 H 5.991116 2.534118 9.765491 0.089948 1.021159 0.75800741E+01 0.74696405E+02 1.771675 1.684379 -1.283966 2.262621 0.993126 3.939921 11.691285 0.442836 1.403581 -0.680896 0.010967 -0.026739 -0.036237 0.046350 -0.002954 -0.007612 0.001383 -0.014199 0.039092 -0.016016 0.000663 0.015353 1.799327 1.542805 -0.185178 -0.177421 1.904585 0.432367 1.950593 0.000006 44 H 5.497618 4.714389 9.180006 0.140199 0.831604 0.59513675E+01 0.55138315E+02 1.548874 1.497532 -1.072620 2.391878 0.997121 3.462275 9.922600 0.467846 1.413080 -0.680572 0.000980 0.015097 -0.036552 0.039559 -0.002551 -0.001937 -0.003279 -0.011460 0.018433 -0.009778 0.001655 0.008122 1.560777 1.300115 -0.020313 -0.070431 1.333475 -0.167614 2.048743 0.000008 45 H 4.659476 5.448890 13.038771 0.127985 0.956537 0.72274329E+01 0.70000976E+02 1.672368 1.629648 -1.097677 2.370648 0.996494 3.584453 10.361461 0.458935 1.377955 -0.687726 -0.011870 0.025338 0.024035 0.036886 -0.006724 -0.004920 0.004311 -0.011835 0.021144 -0.012889 0.000470 0.012419 1.663335 1.495628 -0.170734 -0.186024 1.682907 0.298073 1.811471 0.000000 46 H 5.208883 3.270406 13.530381 0.088669 1.034597 0.76018080E+01 0.74846470E+02 1.776471 1.678301 -1.258815 2.272079 0.993760 3.919783 11.567004 0.447711 1.389486 -0.683690 -0.006402 -0.012341 0.041276 0.043555 -0.002493 -0.005824 0.000127 -0.012132 0.028047 -0.012708 0.001729 0.010979 1.802325 1.450455 -0.001595 -0.099964 1.562053 -0.347907 2.394466 0.000001 47 H 2.129229 3.708247 8.957670 0.091159 1.016365 0.73374580E+01 0.71612032E+02 1.757949 1.649409 -1.233916 2.285043 0.994345 3.875349 11.388239 0.451361 1.390408 -0.683532 0.008111 -0.007123 -0.043003 0.044337 0.003192 -0.005398 -0.004325 -0.013570 0.029242 -0.013255 0.000029 0.013227 1.808419 1.462882 -0.063198 -0.138317 1.519004 0.336198 2.443371 0.000008 48 H 1.817168 5.940344 9.360346 0.133140 1.002052 0.76595309E+01 0.75134431E+02 1.717201 1.671924 -1.111649 2.366540 0.996662 3.561347 10.299063 0.456255 1.368554 -0.690155 0.000134 0.020476 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0.059358 9.994421 7.418161 -1.482185 2.643144 10.406913 -4.119363 12.158189 -0.000011 207 O 2.664139 7.435438 21.468023 -0.628225 35.751058 0.56594485E+03 0.13788227E+05 8.578519 7.357444 0.561838 2.196830 0.998528 29.095975 77.131298 0.700908 0.358683 -1.138622 0.060948 -0.036088 -0.011693 0.071790 0.086634 0.006615 0.011385 -0.099815 0.180187 -0.130012 0.050941 0.079070 9.199900 7.238032 1.835191 0.001207 14.082132 1.853600 6.279537 -0.000016 208 O 0.794903 6.298838 21.345244 -0.683266 35.569533 0.58693357E+03 0.14423544E+05 8.471762 7.460241 0.622235 2.209650 0.998873 29.660649 78.846628 0.700931 0.355589 -1.141630 0.043252 -0.090631 -0.024658 0.103406 0.030741 -0.003278 -0.007137 0.134408 0.130630 -0.095956 0.041693 0.054262 8.843830 12.803927 -0.478594 -0.400156 7.430546 0.652289 6.297018 -0.000029 209 O 0.143083 11.726997 18.528000 -0.637708 40.050002 0.63251018E+03 0.15878479E+05 9.296528 7.825961 0.551669 2.176673 0.998349 30.165236 81.744377 0.671932 0.363111 -1.132698 -0.053222 -0.001957 0.000001 0.053258 0.080725 0.000000 0.000000 0.217638 0.209392 -0.170391 0.069797 0.100593 10.039361 16.127349 1.182339 -0.000000 6.421973 -0.000000 7.568762 0.000001 210 O -1.648024 10.395602 18.528000 -0.681325 45.998849 0.80898692E+03 0.21727287E+05 10.402182 9.060037 -0.108775 1.934289 0.997775 33.133721 94.708517 0.599366 0.380496 -1.112839 -0.005659 0.075177 0.000000 0.075390 0.152119 0.000000 -0.000000 -0.068550 0.278322 -0.202319 0.092774 0.109545 10.752316 8.501273 2.701320 -0.000000 15.234583 -0.000000 8.521092 -0.000010 211 O 3.778271 6.144074 6.176000 -0.637715 40.050468 0.63251919E+03 0.15878763E+05 9.296601 7.826020 0.551672 2.176670 0.998349 30.165430 81.745077 0.671929 0.363111 -1.132697 0.053221 0.001959 -0.000000 0.053257 0.080726 0.000000 0.000000 0.217632 0.209385 -0.170388 0.069795 0.100593 10.039443 16.127486 1.182351 -0.000000 6.422022 -0.000000 7.568821 0.000015 212 O 5.569378 7.475469 6.176000 -0.681336 45.999269 0.80899627E+03 0.21727609E+05 10.402270 9.060113 -0.108777 1.934286 0.997775 33.133808 94.709025 0.599361 0.380498 -1.112837 0.005658 -0.075172 0.000000 0.075384 0.152117 0.000000 0.000000 -0.068543 0.278344 -0.202320 0.092781 0.109539 10.752406 8.501345 2.701341 0.000000 15.234710 -0.000000 8.521164 -0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001695 The total net atomic charge of the unit cell is -0.000002 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= 7880 The rms potential error without charges in kcal/mol is= 8.92407 The rms potential error with partial charges in kcal/mol is= 2.33695 The RRMSE value at monopole order= 0.26187 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.30655 The RRMSE value at monopole order with cloud penetration is= 0.25846 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.34476 The RRMSE value at dipole order= 0.15069 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.31441 The RRMSE value at dipole order with cloud penetration= 0.14729 ****************************************************** 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.