56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.674200 0.000000 0.000000 }, { 0.707523 9.943460 0.000000 }, { 4.078768 2.797881 10.664851 }] Nd 4.567580 6.560280 5.205407 2.052971 Nd 8.892911 6.181061 5.459444 2.052971 H 7.711952 7.347119 1.466417 0.147495 H 7.944924 5.821701 1.735171 0.140297 H 5.966405 5.370736 0.459655 0.098490 H 5.924242 6.889926 0.079986 0.099190 H 12.148709 7.989563 10.017495 0.096244 H 12.009489 9.486590 9.568504 0.100818 H 10.122937 7.541904 8.837962 0.143791 H 10.193023 8.996222 8.271658 0.140473 H 4.071584 1.423952 4.275539 0.127762 H 3.285243 0.946389 3.008554 0.135737 H 1.928045 2.333653 4.271273 0.097221 H 10.682501 10.842298 4.229680 0.098989 H 5.748539 5.394222 9.198434 0.147495 H 5.515567 6.919640 8.929680 0.140297 H 7.494086 7.370605 10.205196 0.098490 H 7.536249 5.851415 10.584865 0.099191 H 1.311782 4.751778 0.647356 0.096244 H 1.451002 3.254751 1.096347 0.100818 H 3.337554 5.199437 1.826889 0.143792 H 3.267468 3.745119 2.393193 0.140473 H 9.388907 11.317389 6.389312 0.127761 H 10.175248 11.794952 7.656297 0.135737 H 11.532446 10.407688 6.393578 0.097221 H 2.777990 1.899043 6.435171 0.098988 C 6.389186 6.577191 2.806989 0.713737 C 7.262423 6.495197 1.584797 -0.346782 C 6.515983 6.154914 0.302882 -0.148319 C 11.512066 8.681879 9.779668 -0.150763 C 10.732027 8.246427 8.567075 -0.347592 C 11.527885 7.747496 7.385409 0.694655 C 4.317676 9.384134 4.341661 0.683415 C 4.039040 10.818186 3.974790 -0.333065 C 2.048005 1.417523 4.565623 -0.157585 C 7.071305 6.164150 7.857862 0.713737 C 6.198068 6.246144 9.080054 -0.346782 C 6.944508 6.586427 10.361969 -0.148319 C 1.948425 4.059462 0.885183 -0.150763 C 2.728464 4.494914 2.097776 -0.347592 C 1.932606 4.993845 3.279442 0.694655 C 9.142815 3.357207 6.323190 0.683415 C 9.421451 1.923155 6.690061 -0.333065 C 11.412486 11.323818 6.099228 -0.157585 O 5.147120 6.748206 2.704606 -0.603661 O 6.909155 6.453037 3.967325 -0.789881 O 4.073320 8.035065 7.264897 -0.605920 O 10.953976 7.029846 6.510892 -0.758970 O 3.357591 8.552388 4.283004 -0.675298 O 5.453631 9.005674 4.703199 -0.653448 O 8.313371 5.993135 7.960245 -0.603662 O 6.551336 6.288304 6.697526 -0.789881 O 9.387171 4.706276 3.399954 -0.605920 O 2.506515 5.711495 4.153959 -0.758970 O 10.102900 4.188953 6.381847 -0.675298 O 8.006860 3.735667 5.961652 -0.653448 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 4.567580 6.560280 5.205407 2.052971 137.892720 0.35641367E+04 0.12665374E+06 17.465986 15.980003 2.706038 2.488550 0.999682 86.451147 211.338598 0.641522 0.268677 -1.329277 -0.011512 0.010142 -0.001232 0.015391 0.025382 -0.004486 -0.022517 -0.041618 -0.231649 -0.080833 0.006129 0.074704 19.178306 22.920396 -0.943938 -0.458012 15.673610 1.110369 18.940911 -0.000029 2 Nd 8.892911 6.181061 5.459444 2.052971 137.892729 0.35641370E+04 0.12665375E+06 17.465987 15.980005 2.706037 2.488550 0.999682 86.451144 211.338595 0.641522 0.268677 -1.329277 0.011512 -0.010142 0.001232 0.015391 0.025382 -0.004486 -0.022517 -0.041618 -0.231649 -0.080833 0.006129 0.074704 19.178307 22.920399 -0.943938 -0.458013 15.673610 1.110369 18.940913 -0.000047 3 H 7.711952 7.347119 1.466417 0.147495 1.019249 0.78493210E+01 0.75112915E+02 1.563777 1.550496 -0.626391 2.583903 0.999993 3.053491 7.884855 0.557293 1.148525 -0.743684 0.004503 0.019690 -0.011746 0.023365 0.002763 0.000423 -0.001875 -0.013457 -0.000629 -0.007258 -0.000510 0.007768 1.559218 1.455099 0.240204 -0.022027 1.801962 -0.015156 1.420594 -0.000007 4 H 7.944924 5.821701 1.735171 0.140297 0.981466 0.72723919E+01 0.69773382E+02 1.629996 1.569117 -1.082163 2.363713 0.996923 3.506901 9.733105 0.502839 1.269594 -0.709723 0.009749 -0.024555 -0.000663 0.026428 0.000722 -0.000762 -0.000792 -0.008375 -0.005281 -0.003636 -0.001599 0.005235 1.664296 1.872280 -0.455121 0.133081 1.599933 -0.062994 1.520674 -0.000001 5 H 5.966405 5.370736 0.459655 0.098490 1.098621 0.85987092E+01 0.84676059E+02 1.665618 1.637253 -0.647835 2.550950 0.999755 3.398283 9.073833 0.532046 1.169040 -0.736075 -0.007564 -0.026537 0.006722 0.028401 0.004207 -0.000405 -0.002575 -0.013955 0.002350 -0.008549 -0.000064 0.008613 1.672900 1.723134 0.388529 -0.111447 1.726374 -0.042105 1.569192 -0.000003 6 H 5.924242 6.889926 0.079986 0.099190 1.160301 0.92120529E+01 0.91473286E+02 1.672393 1.651818 -0.697696 2.528980 0.999528 3.332651 8.679287 0.555353 1.110707 -0.752228 -0.010156 0.026107 -0.004006 0.028298 -0.005263 0.002721 0.000308 -0.012071 0.003499 -0.009268 0.001769 0.007500 1.669506 1.638164 -0.322153 0.066451 1.770990 -0.094399 1.599365 -0.000005 7 H 12.148709 7.989563 10.017495 0.096244 1.043794 0.78396479E+01 0.75731505E+02 1.627155 1.574306 -0.679079 2.536010 0.999255 3.436652 9.204561 0.534827 1.185531 -0.730658 0.009298 -0.024480 0.006088 0.026884 -0.003883 0.001182 -0.000907 -0.011284 -0.006229 -0.006004 -0.002030 0.008035 1.652768 1.815810 -0.443948 0.165547 1.609594 -0.092229 1.532900 -0.000002 8 H 12.009489 9.486590 9.568504 0.100818 1.141166 0.90284124E+01 0.89260663E+02 1.661587 1.641702 -0.634195 2.558261 0.999890 3.296209 8.584894 0.553412 1.119460 -0.750240 0.007232 0.025565 -0.009753 0.028302 0.004431 -0.000463 -0.002071 -0.012909 0.004512 -0.008584 0.000795 0.007789 1.660958 1.542047 0.262814 -0.083572 1.848118 -0.152483 1.592710 -0.000004 9 H 10.122937 7.541904 8.837962 0.143791 1.035978 0.78709610E+01 0.76907532E+02 1.688258 1.632880 -1.065242 2.377680 0.996930 3.475688 9.686801 0.493461 1.270316 -0.710700 -0.007274 -0.023618 0.014714 0.028761 -0.000052 -0.000448 -0.002577 -0.016787 -0.002089 -0.008075 -0.001324 0.009400 1.716598 1.805631 0.437993 -0.132980 1.757260 -0.062510 1.586905 -0.000002 10 H 10.193023 8.996222 8.271658 0.140473 1.027920 0.79602821E+01 0.77758631E+02 1.671982 1.637911 -0.713592 2.540884 0.999486 3.349741 9.240451 0.496138 1.263815 -0.713821 -0.006306 0.022154 0.001918 0.023114 -0.005110 0.003771 -0.001253 -0.008155 0.001537 -0.007837 0.000360 0.007477 1.689278 1.548037 -0.262022 0.117996 1.893967 -0.262623 1.625830 -0.000003 11 H 4.071584 1.423952 4.275539 0.127762 1.155666 0.92670127E+01 0.93341556E+02 1.756537 1.728870 -0.833914 2.474848 0.999066 3.411913 9.330931 0.502753 1.209528 -0.727016 0.012530 0.009724 0.015747 0.022350 -0.000219 0.001957 0.005041 0.001471 -0.011292 -0.007238 0.002538 0.004699 1.755282 1.929342 0.313935 0.106255 1.834902 0.076462 1.501601 -0.000003 12 H 3.285243 0.946389 3.008554 0.135737 1.016512 0.75657870E+01 0.71793191E+02 1.557428 1.517426 -0.619981 2.578275 0.999994 3.108393 8.013469 0.565568 1.141279 -0.744277 -0.009896 0.000023 -0.021273 0.023462 -0.003660 0.002668 0.001744 0.003876 0.021997 -0.008341 0.000239 0.008102 1.566418 1.266113 -0.047593 -0.013781 1.409746 -0.130830 2.023397 -0.000005 13 H 1.928045 2.333653 4.271273 0.097221 1.006890 0.73413726E+01 0.71013750E+02 1.700313 1.609748 -0.884349 2.444453 0.996647 3.675836 10.440396 0.478378 1.323640 -0.698289 -0.002445 0.028691 -0.003698 0.029031 -0.002507 -0.003048 -0.003575 -0.010805 -0.004771 -0.007692 -0.000035 0.007728 1.766152 1.350218 -0.187351 -0.030372 2.418523 -0.343675 1.529714 -0.000002 14 H 10.682501 10.842298 4.229680 0.098989 1.227673 0.10267131E+02 0.10582561E+03 1.812241 1.808007 -0.765514 2.494844 0.999168 3.517162 9.648532 0.497717 1.193939 -0.731262 -0.015749 -0.018756 -0.006035 0.025223 0.002245 -0.001896 0.004544 0.012841 0.010987 -0.010292 0.004085 0.006207 1.793718 1.925917 0.281881 0.151930 1.842020 0.147386 1.613217 -0.000005 15 H 5.748539 5.394222 9.198434 0.147495 1.019250 0.78493293E+01 0.75113011E+02 1.563777 1.550496 -0.626391 2.583903 0.999993 3.053493 7.884860 0.557293 1.148524 -0.743685 -0.004503 -0.019690 0.011746 0.023365 0.002763 0.000423 -0.001875 -0.013457 -0.000628 -0.007258 -0.000510 0.007768 1.559219 1.455100 0.240205 -0.022027 1.801962 -0.015156 1.420595 -0.000007 16 H 5.515567 6.919640 8.929680 0.140297 0.981466 0.72723914E+01 0.69773374E+02 1.629996 1.569117 -1.082163 2.363714 0.996923 3.506901 9.733104 0.502839 1.269593 -0.709723 -0.009749 0.024555 0.000663 0.026428 0.000722 -0.000762 -0.000792 -0.008375 -0.005281 -0.003636 -0.001599 0.005235 1.664295 1.872279 -0.455121 0.133081 1.599933 -0.062994 1.520674 -0.000002 17 H 7.494086 7.370605 10.205196 0.098490 1.098621 0.85987091E+01 0.84676059E+02 1.665618 1.637253 -0.647835 2.550950 0.999755 3.398283 9.073833 0.532046 1.169040 -0.736075 0.007564 0.026537 -0.006722 0.028401 0.004207 -0.000405 -0.002575 -0.013955 0.002350 -0.008549 -0.000064 0.008613 1.672900 1.723134 0.388529 -0.111447 1.726374 -0.042105 1.569192 -0.000003 18 H 7.536249 5.851415 10.584865 0.099191 1.160300 0.92120490E+01 0.91473236E+02 1.672392 1.651818 -0.697696 2.528980 0.999528 3.332651 8.679286 0.555353 1.110706 -0.752228 0.010156 -0.026107 0.004006 0.028298 -0.005263 0.002721 0.000308 -0.012071 0.003499 -0.009268 0.001769 0.007500 1.669505 1.638164 -0.322153 0.066451 1.770989 -0.094399 1.599364 -0.000005 19 H 1.311782 4.751778 0.647356 0.096244 1.043794 0.78396430E+01 0.75731442E+02 1.627154 1.574305 -0.679079 2.536010 0.999255 3.436651 9.204556 0.534827 1.185531 -0.730658 -0.009298 0.024480 -0.006088 0.026884 -0.003883 0.001182 -0.000907 -0.011284 -0.006229 -0.006004 -0.002030 0.008035 1.652767 1.815809 -0.443948 0.165547 1.609593 -0.092229 1.532899 -0.000002 20 H 1.451002 3.254751 1.096347 0.100818 1.141167 0.90284228E+01 0.89260794E+02 1.661588 1.641703 -0.634196 2.558261 0.999890 3.296211 8.584901 0.553412 1.119460 -0.750240 -0.007232 -0.025565 0.009753 0.028302 0.004431 -0.000463 -0.002071 -0.012909 0.004513 -0.008584 0.000795 0.007789 1.660959 1.542048 0.262814 -0.083572 1.848119 -0.152483 1.592711 -0.000004 21 H 3.337554 5.199437 1.826889 0.143792 1.035978 0.78709616E+01 0.76907540E+02 1.688258 1.632879 -1.065243 2.377680 0.996930 3.475688 9.686801 0.493461 1.270316 -0.710700 0.007274 0.023618 -0.014714 0.028761 -0.000052 -0.000448 -0.002577 -0.016787 -0.002089 -0.008075 -0.001324 0.009400 1.716598 1.805631 0.437993 -0.132980 1.757260 -0.062510 1.586905 -0.000002 22 H 3.267468 3.745119 2.393193 0.140473 1.027920 0.79602822E+01 0.77758631E+02 1.671982 1.637911 -0.713592 2.540884 0.999486 3.349741 9.240451 0.496138 1.263815 -0.713821 0.006306 -0.022154 -0.001918 0.023114 -0.005110 0.003771 -0.001253 -0.008155 0.001537 -0.007837 0.000360 0.007477 1.689278 1.548037 -0.262022 0.117996 1.893967 -0.262623 1.625830 -0.000003 23 H 9.388907 11.317389 6.389312 0.127761 1.155667 0.92670283E+01 0.93341763E+02 1.756539 1.728872 -0.833916 2.474847 0.999066 3.411915 9.330942 0.502752 1.209530 -0.727016 -0.012530 -0.009724 -0.015747 0.022350 -0.000219 0.001957 0.005041 0.001471 -0.011291 -0.007238 0.002538 0.004699 1.755284 1.929345 0.313936 0.106255 1.834905 0.076462 1.501603 -0.000003 24 H 10.175248 11.794952 7.656297 0.135737 1.016511 0.75657836E+01 0.71793153E+02 1.557428 1.517426 -0.619981 2.578275 0.999994 3.108392 8.013467 0.565568 1.141280 -0.744277 0.009896 -0.000023 0.021273 0.023462 -0.003660 0.002668 0.001744 0.003876 0.021997 -0.008341 0.000239 0.008102 1.566418 1.266113 -0.047593 -0.013781 1.409746 -0.130830 2.023397 -0.000005 25 H 11.532446 10.407688 6.393578 0.097221 1.006890 0.73413730E+01 0.71013757E+02 1.700313 1.609748 -0.884349 2.444453 0.996647 3.675836 10.440397 0.478378 1.323640 -0.698289 0.002445 -0.028691 0.003698 0.029031 -0.002507 -0.003048 -0.003575 -0.010805 -0.004771 -0.007692 -0.000035 0.007728 1.766152 1.350218 -0.187351 -0.030372 2.418524 -0.343675 1.529714 -0.000002 26 H 2.777990 1.899043 6.435171 0.098988 1.227674 0.10267135E+02 0.10582566E+03 1.812241 1.808007 -0.765514 2.494844 0.999168 3.517163 9.648534 0.497717 1.193939 -0.731263 0.015749 0.018756 0.006035 0.025224 0.002245 -0.001896 0.004544 0.012841 0.010987 -0.010292 0.004085 0.006207 1.793718 1.925917 0.281881 0.151930 1.842021 0.147386 1.613217 -0.000005 27 C 6.389186 6.577191 2.806989 0.713737 21.141782 0.22787199E+03 0.46171763E+04 7.147725 5.416873 -0.096511 2.043761 0.999590 21.068541 58.635769 0.626012 0.482878 -1.012456 -0.004988 0.008394 0.033797 0.035179 0.005791 0.025191 0.009335 -0.199397 -0.168098 -0.090239 -0.038202 0.128441 8.326597 9.369367 -0.976684 -1.093587 4.030791 0.476843 11.579631 -0.000003 28 C 7.262423 6.495197 1.584797 -0.346782 30.833482 0.45077167E+03 0.10670973E+05 8.534220 6.972196 -0.054315 1.971455 0.997482 30.040123 86.052589 0.639801 0.404403 -1.074327 -0.058390 -0.025853 -0.079070 0.101636 -0.005207 0.017068 -0.004908 -0.053880 0.033025 -0.038532 0.012512 0.026020 9.909259 8.224423 -0.441796 -0.769561 6.241321 1.536031 15.262032 -0.000008 29 C 6.515983 6.154914 0.302882 -0.148319 26.835092 0.38806740E+03 0.88511744E+04 7.784558 6.455503 0.027397 2.003266 0.999546 28.048812 78.932325 0.666850 0.402702 -1.075190 0.101325 0.006797 0.028102 0.105370 -0.000601 0.013232 0.015772 -0.041536 0.141289 -0.046385 -0.006897 0.053282 9.044786 6.881144 -0.072952 -0.756725 5.879976 1.829594 14.373239 -0.000008 30 C 11.512066 8.681879 9.779668 -0.150763 26.681088 0.38740309E+03 0.88380156E+04 7.769822 6.468994 0.074348 2.019689 0.999618 28.054260 79.125377 0.662785 0.405081 -1.072907 -0.101416 -0.020455 -0.023342 0.106059 0.005082 0.010325 0.015641 -0.037814 0.125514 -0.041378 -0.006938 0.048316 8.967289 7.029229 -0.308521 -0.358592 6.102982 1.841627 13.769658 -0.000007 31 C 10.732027 8.246427 8.567075 -0.347592 31.078945 0.45755316E+03 0.10903643E+05 8.611162 7.043016 -0.121166 1.947474 0.997340 30.477606 88.431061 0.632221 0.406544 -1.069798 0.068025 0.020296 0.079758 0.106774 0.004470 0.016562 0.000833 -0.055293 0.011218 -0.036590 0.010194 0.026396 9.969560 7.606586 0.091364 -0.474265 7.393733 2.655746 14.908362 -0.000008 32 C 11.527885 7.747496 7.385409 0.694655 20.820674 0.23201519E+03 0.47313540E+04 7.095046 5.483010 -0.035623 2.059549 0.999648 21.447260 60.255062 0.618136 0.485907 -1.008951 0.007139 -0.018758 -0.028760 0.035071 -0.007751 0.033201 -0.075942 -0.129613 -0.014879 -0.083825 -0.034755 0.118580 8.166364 8.511802 0.737493 -1.135117 6.008868 2.941289 9.978423 -0.000004 33 C 4.317676 9.384134 4.341661 0.683415 20.096657 0.23777563E+03 0.48752569E+04 6.951518 5.555621 -0.159565 2.018763 0.999611 21.577877 60.649314 0.613687 0.486776 -1.009201 -0.001611 -0.017939 0.002189 0.018144 -0.004626 -0.033594 0.049352 0.041474 0.268898 -0.080406 -0.031855 0.112261 7.860759 7.745782 -1.588773 0.541909 11.619119 -1.168113 4.217376 -0.000003 34 C 4.039040 10.818186 3.974790 -0.333065 28.734454 0.43919886E+03 0.10350231E+05 8.116610 6.882876 -0.019631 1.977223 0.998493 30.178887 86.818554 0.642551 0.404492 -1.072130 -0.082580 0.010779 0.044938 0.094631 -0.015942 0.000270 0.026972 0.056283 0.028335 -0.048902 0.017594 0.031307 9.006639 8.003000 -2.372891 -1.025025 12.100797 -0.519400 6.916119 -0.000009 35 C 2.048005 1.417523 4.565623 -0.157585 24.723514 0.40603090E+03 0.94463162E+04 7.522035 6.770394 -0.084342 1.969215 0.998925 29.068893 84.947154 0.621874 0.423350 -1.052833 0.080138 -0.036989 0.044098 0.098666 -0.028985 -0.034957 0.016566 0.034690 0.045694 -0.041623 -0.018074 0.059697 7.960911 7.280750 -1.861139 -1.476356 8.647980 0.425799 7.954004 -0.000008 36 C 7.071305 6.164150 7.857862 0.713737 21.141784 0.22787201E+03 0.46171770E+04 7.147726 5.416874 -0.096512 2.043761 0.999590 21.068543 58.635779 0.626012 0.482878 -1.012456 0.004987 -0.008394 -0.033797 0.035179 0.005791 0.025191 0.009335 -0.199397 -0.168098 -0.090239 -0.038202 0.128441 8.326598 9.369368 -0.976684 -1.093587 4.030792 0.476843 11.579633 -0.000003 37 C 6.198068 6.246144 9.080054 -0.346782 30.833477 0.45077158E+03 0.10670971E+05 8.534220 6.972196 -0.054315 1.971455 0.997482 30.040121 86.052586 0.639801 0.404403 -1.074327 0.058390 0.025853 0.079070 0.101636 -0.005207 0.017068 -0.004908 -0.053879 0.033025 -0.038532 0.012512 0.026020 9.909259 8.224423 -0.441796 -0.769562 6.241322 1.536031 15.262033 -0.000008 38 C 6.944508 6.586427 10.361969 -0.148319 26.835101 0.38806754E+03 0.88511784E+04 7.784560 6.455505 0.027397 2.003265 0.999546 28.048817 78.932344 0.666850 0.402703 -1.075190 -0.101325 -0.006797 -0.028102 0.105370 -0.000601 0.013232 0.015772 -0.041536 0.141289 -0.046385 -0.006897 0.053282 9.044789 6.881146 -0.072952 -0.756726 5.879977 1.829595 14.373244 -0.000008 39 C 1.948425 4.059462 0.885183 -0.150763 26.681091 0.38740313E+03 0.88380170E+04 7.769823 6.468995 0.074348 2.019689 0.999618 28.054263 79.125394 0.662785 0.405081 -1.072907 0.101416 0.020455 0.023342 0.106059 0.005082 0.010325 0.015641 -0.037814 0.125515 -0.041378 -0.006938 0.048316 8.967291 7.029230 -0.308520 -0.358593 6.102983 1.841628 13.769662 -0.000007 40 C 2.728464 4.494914 2.097776 -0.347592 31.078943 0.45755312E+03 0.10903642E+05 8.611162 7.043016 -0.121166 1.947474 0.997340 30.477605 88.431059 0.632221 0.406544 -1.069798 -0.068025 -0.020296 -0.079758 0.106774 0.004470 0.016562 0.000833 -0.055293 0.011218 -0.036591 0.010194 0.026396 9.969561 7.606585 0.091364 -0.474265 7.393734 2.655747 14.908363 -0.000007 41 C 1.932606 4.993845 3.279442 0.694655 20.820679 0.23201525E+03 0.47313556E+04 7.095047 5.483011 -0.035623 2.059549 0.999648 21.447263 60.255071 0.618136 0.485907 -1.008951 -0.007139 0.018758 0.028760 0.035071 -0.007751 0.033201 -0.075942 -0.129613 -0.014879 -0.083825 -0.034755 0.118580 8.166365 8.511803 0.737493 -1.135117 6.008869 2.941290 9.978424 -0.000004 42 C 9.142815 3.357207 6.323190 0.683415 20.096661 0.23777568E+03 0.48752581E+04 6.951518 5.555621 -0.159564 2.018763 0.999611 21.577878 60.649311 0.613687 0.486776 -1.009201 0.001611 0.017939 -0.002189 0.018144 -0.004626 -0.033594 0.049352 0.041474 0.268898 -0.080406 -0.031855 0.112260 7.860759 7.745781 -1.588773 0.541909 11.619120 -1.168113 4.217376 -0.000003 43 C 9.421451 1.923155 6.690061 -0.333065 28.734452 0.43919883E+03 0.10350230E+05 8.116609 6.882875 -0.019631 1.977223 0.998493 30.178888 86.818559 0.642551 0.404492 -1.072130 0.082580 -0.010779 -0.044938 0.094631 -0.015942 0.000270 0.026972 0.056284 0.028334 -0.048902 0.017594 0.031307 9.006637 8.003000 -2.372889 -1.025025 12.100795 -0.519400 6.916118 -0.000009 44 C 11.412486 11.323818 6.099228 -0.157585 24.723512 0.40603086E+03 0.94463150E+04 7.522034 6.770394 -0.084343 1.969215 0.998925 29.068892 84.947153 0.621874 0.423351 -1.052833 -0.080138 0.036989 -0.044097 0.098666 -0.028985 -0.034957 0.016566 0.034690 0.045694 -0.041623 -0.018073 0.059697 7.960911 7.280751 -1.861138 -1.476356 8.647979 0.425799 7.954003 -0.000008 45 O 5.147120 6.748206 2.704606 -0.603661 32.250435 0.50759640E+03 0.11993444E+05 7.929657 6.892173 0.589001 2.233834 0.997277 27.712135 71.536832 0.738679 0.350934 -1.148805 0.001031 0.044432 -0.054500 0.070324 -0.008240 0.010501 0.008359 0.000050 -0.312816 -0.105477 0.045085 0.060391 8.626521 13.048369 -0.910364 -0.798217 5.591267 0.814694 7.239928 -0.000008 46 O 6.909155 6.453037 3.967325 -0.789881 52.148702 0.79745599E+03 0.21162755E+05 11.084068 8.766474 0.061819 2.000976 0.998172 32.266490 89.203490 0.638655 0.361389 -1.136752 -0.016093 -0.000374 -0.065615 0.067560 0.002021 0.031271 -0.002790 -0.166679 0.084770 -0.104855 0.035455 0.069401 12.924637 12.881137 -1.806276 4.750028 6.744740 -0.833278 19.148034 -0.000004 47 O 4.073320 8.035065 7.264897 -0.605920 31.659778 0.52093673E+03 0.12413341E+05 7.872817 7.035328 0.544476 2.220045 0.996062 27.956436 72.944981 0.721419 0.356299 -1.142187 -0.001650 0.057991 0.031461 0.065996 0.011185 0.004923 -0.069513 0.051481 -0.170379 -0.103341 0.044354 0.058987 8.400561 12.033629 0.385771 -0.893208 5.843400 0.024424 7.324654 -0.000004 48 O 10.953976 7.029846 6.510892 -0.758970 53.429833 0.80516157E+03 0.21430443E+05 11.321250 8.857153 -0.039822 1.980052 0.997728 31.816291 88.247061 0.629827 0.365373 -1.133018 0.023164 0.009494 0.051678 0.057423 0.007311 0.039011 -0.017372 -0.150626 0.097269 -0.103650 0.035088 0.068562 13.372186 12.497404 4.781691 3.513217 12.645552 6.392848 14.973603 -0.000004 49 O 3.357591 8.552388 4.283004 -0.675298 35.262899 0.61593869E+03 0.15340223E+05 8.517190 7.705379 0.207225 2.078389 0.996622 29.878888 80.305914 0.680346 0.361478 -1.135450 -0.008299 0.050257 -0.030066 0.059148 0.065909 -0.035833 0.029829 -0.059172 0.113766 -0.106104 0.047742 0.058362 9.043244 8.649796 2.584776 -0.193321 12.574786 -0.007674 5.905149 -0.000007 50 O 5.453631 9.005674 4.703199 -0.653448 32.544046 0.54289474E+03 0.13086550E+05 7.981878 7.151569 0.544759 2.188405 0.997907 29.201248 76.935508 0.719247 0.353279 -1.143242 0.004908 0.046327 -0.015860 0.049212 -0.073830 -0.001080 0.022814 0.082874 0.211167 -0.121774 0.044039 0.077735 8.473576 11.395916 -2.978789 0.913053 8.414330 -0.659806 5.610482 -0.000006 51 O 8.313371 5.993135 7.960245 -0.603662 32.250447 0.50759663E+03 0.11993451E+05 7.929659 6.892175 0.589001 2.233834 0.997277 27.712139 71.536849 0.738679 0.350934 -1.148805 -0.001031 -0.044432 0.054500 0.070324 -0.008240 0.010501 0.008359 0.000050 -0.312816 -0.105477 0.045085 0.060391 8.626524 13.048373 -0.910364 -0.798218 5.591268 0.814694 7.239931 -0.000008 52 O 6.551336 6.288304 6.697526 -0.789881 52.148705 0.79745602E+03 0.21162756E+05 11.084069 8.766474 0.061819 2.000976 0.998172 32.266490 89.203492 0.638655 0.361389 -1.136752 0.016093 0.000374 0.065615 0.067560 0.002021 0.031271 -0.002790 -0.166679 0.084770 -0.104855 0.035455 0.069401 12.924638 12.881138 -1.806276 4.750029 6.744740 -0.833279 19.148036 -0.000004 53 O 9.387171 4.706276 3.399954 -0.605920 31.659774 0.52093664E+03 0.12413338E+05 7.872817 7.035328 0.544476 2.220045 0.996062 27.956434 72.944974 0.721419 0.356299 -1.142187 0.001650 -0.057992 -0.031461 0.065996 0.011185 0.004923 -0.069513 0.051481 -0.170379 -0.103341 0.044354 0.058987 8.400560 12.033628 0.385771 -0.893207 5.843399 0.024424 7.324654 -0.000004 54 O 2.506515 5.711495 4.153959 -0.758970 53.429831 0.80516152E+03 0.21430442E+05 11.321250 8.857153 -0.039823 1.980052 0.997728 31.816290 88.247058 0.629827 0.365373 -1.133018 -0.023164 -0.009495 -0.051678 0.057423 0.007311 0.039011 -0.017372 -0.150626 0.097269 -0.103650 0.035088 0.068562 13.372186 12.497403 4.781690 3.513218 12.645553 6.392849 14.973603 -0.000004 55 O 10.102900 4.188953 6.381847 -0.675298 35.262888 0.61593842E+03 0.15340215E+05 8.517188 7.705378 0.207226 2.078389 0.996622 29.878883 80.305894 0.680346 0.361478 -1.135450 0.008299 -0.050256 0.030066 0.059148 0.065909 -0.035833 0.029829 -0.059172 0.113765 -0.106104 0.047742 0.058362 9.043242 8.649794 2.584776 -0.193321 12.574784 -0.007674 5.905147 -0.000007 56 O 8.006860 3.735667 5.961652 -0.653448 32.544027 0.54289434E+03 0.13086537E+05 7.981875 7.151566 0.544761 2.188405 0.997907 29.201241 76.935478 0.719248 0.353279 -1.143242 -0.004908 -0.046327 0.015860 0.049212 -0.073830 -0.001080 0.022814 0.082874 0.211167 -0.121774 0.044039 0.077735 8.473572 11.395910 -2.978787 0.913053 8.414327 -0.659805 5.610480 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000337 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 35770 The rms potential error without charges in kcal/mol is= 4.81682 The rms potential error with partial charges in kcal/mol is= 1.25454 The RRMSE value at monopole order= 0.26045 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26632 The RRMSE value at monopole order with cloud penetration is= 0.26290 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39311 The RRMSE value at dipole order= 0.08161 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38100 The RRMSE value at dipole order with cloud penetration= 0.07910 ****************************************************** 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.