84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.573100 0.000000 0.000000 }, { -4.493413 8.453016 0.000000 }, { 4.296028 3.171242 15.488173 }] Zn 4.072265 5.870042 10.499432 0.903561 Zn 9.422648 2.654838 12.732827 0.903287 Zn 5.303450 5.754216 4.988741 0.903561 Zn -0.046933 8.969420 2.755346 0.903287 H 8.209834 9.209149 12.152021 0.132101 H -0.692388 9.465259 10.756536 0.133749 H 6.912961 5.711847 8.856137 0.121821 H 5.966126 7.996326 11.839159 0.128875 H 11.861355 5.209625 14.788108 0.126477 H 0.855874 7.875592 11.080239 0.131695 H 0.767128 8.588198 12.475723 0.133651 H 7.949607 5.088922 14.376122 0.122081 H 10.411205 5.325133 11.393100 0.127996 H 5.183447 9.222560 8.444152 0.128447 H 1.165881 2.415109 3.336152 0.132101 H 10.068103 2.158999 4.731637 0.133749 H 2.462754 5.912411 6.632036 0.121821 H 3.409589 3.627932 3.649014 0.128876 H -2.485640 6.414633 0.700065 0.126477 H 8.519841 3.748666 4.407934 0.131695 H 8.608587 3.036060 3.012450 0.133651 H 1.426108 6.535336 1.112051 0.122081 H -1.035490 6.299125 4.095073 0.127996 H 4.192268 2.401698 7.044021 0.128447 C 8.626931 8.776711 11.390002 -0.130408 C 6.967970 6.358773 9.522129 0.165644 C 6.424593 7.587350 11.142192 0.110157 C 2.873264 7.087851 14.391610 -0.017886 C 2.737575 8.416596 14.808242 -0.045466 C 11.766258 6.091722 15.066895 -0.143805 C 3.728903 6.621987 13.226900 0.616373 C 3.473495 9.540261 14.153092 0.561861 C 0.278259 8.040915 11.842257 -0.129506 C 8.495017 5.441143 13.710131 0.165872 C 9.834889 5.537999 12.090068 0.112069 C 11.060738 2.167708 8.840649 -0.018278 C 2.724603 2.671576 8.424017 -0.044185 C 6.006970 9.552626 8.165365 -0.146649 C 10.247768 2.704576 10.005360 0.617204 C 3.371373 3.848822 9.079167 0.561174 C 0.748784 2.847547 4.098171 -0.130408 C 2.407745 5.265485 5.966044 0.165644 C 2.951122 4.036908 4.345981 0.110157 C 6.502451 4.536407 1.096563 -0.017886 C 6.638140 3.207662 0.679931 -0.045466 C -2.390543 5.532536 0.421278 -0.143806 C 5.646812 5.002271 2.261273 0.616373 C 5.902220 2.083997 1.335081 0.561861 C -0.475644 3.583343 3.645916 -0.129507 C 0.880698 6.183115 1.778042 0.165872 C -0.459174 6.086259 3.398105 0.112068 C -1.685023 9.456550 6.647524 -0.018278 C 6.651112 8.952682 7.064156 -0.044185 C 3.368745 2.071632 7.322808 -0.146649 C -0.872053 8.919682 5.482813 0.617204 C 6.004342 7.775436 6.409006 0.561174 N 7.673156 7.877149 10.765829 0.172629 N 8.031521 7.078459 9.721926 -0.244013 N 5.943143 6.630612 10.370881 -0.324387 N 9.504734 6.776505 12.466430 0.173258 N 8.631288 6.718059 13.510333 -0.244909 N 9.216079 4.663814 12.861379 -0.325989 N 1.702559 3.747109 4.722344 0.172629 N 1.344194 4.545799 5.766247 -0.244013 N 3.432572 4.993646 5.117292 -0.324387 N -0.129019 4.847753 3.021743 0.173258 N 0.744427 4.906199 1.977840 -0.244909 N 0.159636 6.960444 2.626794 -0.325989 O 3.198240 6.660138 12.096263 -0.593760 O 4.840398 6.145048 13.477808 -0.571776 O 4.301205 9.253411 13.226900 -0.534002 O 3.300632 10.730267 14.527906 -0.567546 O 10.530542 2.253919 11.135996 -0.593753 O 9.304918 3.462156 9.754451 -0.571917 O 2.729580 4.445052 10.005360 -0.534187 O 4.503281 4.254745 8.704353 -0.567559 O 6.177475 4.964120 3.391910 -0.593760 O 4.535317 5.479210 2.010365 -0.571776 O 5.074510 2.370847 2.261273 -0.534002 O 6.075083 0.893991 0.960267 -0.567547 O 3.338586 0.917323 4.352177 -0.593753 O 0.070797 8.162102 5.733722 -0.571917 O 6.646135 7.179206 5.482813 -0.534187 O 4.872434 7.369513 6.783820 -0.567559 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 Zn 4.072265 5.870042 10.499432 0.903561 87.016196 0.16568358E+04 0.51148020E+05 16.289444 13.479690 0.413600 1.998125 0.998742 45.056530 121.184968 0.482442 0.411255 -1.135902 -0.076341 0.009036 -0.011897 0.077790 -0.136878 0.071614 -0.123642 -0.151716 0.009027 -0.158009 -0.082821 0.240830 18.843817 20.119022 7.363567 0.152145 18.171899 6.471224 18.240530 0.000003 2 Zn 9.422648 2.654838 12.732827 0.903287 87.045709 0.16574459E+04 0.51171666E+05 16.292954 13.482014 0.412811 1.997796 0.998763 45.063795 121.210991 0.482408 0.411246 -1.135906 0.043780 -0.062672 0.012169 0.077412 -0.013694 0.142924 -0.005288 0.312738 0.009344 -0.158534 -0.082756 0.241290 18.848378 12.498970 3.308885 -5.643465 25.802382 -3.168601 18.243782 0.000003 3 Zn 5.303450 5.754216 4.988741 0.903561 87.016183 0.16568355E+04 0.51148008E+05 16.289442 13.479689 0.413600 1.998126 0.998742 45.056528 121.184957 0.482442 0.411255 -1.135902 0.076341 -0.009036 0.011897 0.077790 -0.136878 0.071614 -0.123642 -0.151716 0.009027 -0.158009 -0.082821 0.240830 18.843814 20.119019 7.363566 0.152145 18.171897 6.471223 18.240527 0.000003 4 Zn -0.046933 8.969420 2.755346 0.903287 87.045727 0.16574463E+04 0.51171682E+05 16.292956 13.482016 0.412811 1.997796 0.998763 45.063798 121.211006 0.482408 0.411246 -1.135906 -0.043780 0.062672 -0.012169 0.077412 -0.013694 0.142924 -0.005288 0.312738 0.009344 -0.158534 -0.082756 0.241290 18.848381 12.498972 3.308886 -5.643466 25.802386 -3.168602 18.243786 0.000003 5 H 8.209834 9.209149 12.152021 0.132101 1.090117 0.86241209E+01 0.85766911E+02 1.731365 1.703100 -0.855925 2.488087 0.998384 3.335101 9.219449 0.488320 1.261238 -0.715686 -0.008859 0.021636 0.034454 0.041637 0.005230 -0.004372 0.018772 0.008715 0.006541 -0.022587 0.005064 0.017523 1.728683 1.640319 -0.209628 -0.142530 1.711767 0.251638 1.833964 0.000002 6 H -0.692388 9.465259 10.756536 0.133749 0.978193 0.71350503E+01 0.67963119E+02 1.632476 1.563092 -0.731442 2.545154 0.999438 3.268060 8.965348 0.500756 1.284113 -0.709448 0.015681 0.026390 -0.021869 0.037691 0.009137 -0.000478 -0.003159 -0.000150 -0.000829 -0.009404 -0.000535 0.009939 1.668455 1.400513 0.090630 -0.029469 1.906121 -0.499473 1.698730 -0.000001 7 H 6.912961 5.711847 8.856137 0.121821 1.090067 0.75512415E+01 0.72989965E+02 1.757738 1.618046 -0.810818 2.519885 0.999498 3.263659 9.033636 0.487379 1.300154 -0.706902 0.000705 -0.041377 -0.040417 0.057845 0.003099 -0.008030 0.017569 -0.001201 0.011316 -0.019905 0.000123 0.019783 1.802971 1.463707 0.075642 0.091475 1.935895 0.533854 2.009311 0.000002 8 H 5.966126 7.996326 11.839159 0.128875 1.000079 0.70051891E+01 0.67696452E+02 1.755941 1.627409 -1.343562 2.261463 0.994265 3.691113 10.853348 0.447049 1.417766 -0.679057 -0.029570 0.019867 0.040002 0.053566 0.002791 -0.002878 0.014001 0.006542 0.007572 -0.016305 0.002842 0.013463 1.808241 1.838720 -0.239624 -0.513824 1.622590 0.317642 1.963414 0.000000 9 H 11.861355 5.209625 14.788108 0.126477 1.145198 0.89008676E+01 0.89849671E+02 1.824198 1.760557 -1.104699 2.368061 0.996579 3.529517 10.058033 0.464647 1.305868 -0.704527 0.009686 -0.038702 -0.011572 0.041540 -0.008302 -0.007164 0.009383 -0.015987 -0.003579 -0.012385 -0.006386 0.018771 1.838514 1.559965 0.006327 -0.086250 2.259368 0.212847 1.696207 0.000002 10 H 0.855874 7.875592 11.080239 0.131695 1.088988 0.86079985E+01 0.85527155E+02 1.726428 1.698415 -0.846056 2.491497 0.998489 3.332785 9.194935 0.490555 1.256657 -0.716668 0.023187 0.002212 -0.034775 0.041855 -0.000743 -0.018732 -0.005020 -0.013591 0.006277 -0.022727 0.005142 0.017585 1.723726 1.864177 -0.087308 -0.287832 1.478483 0.007771 1.828517 0.000002 11 H 0.767128 8.588198 12.475723 0.133651 0.976863 0.71221803E+01 0.67800997E+02 1.630083 1.560989 -0.731651 2.545003 0.999450 3.265031 8.950582 0.501493 1.282974 -0.709699 0.016105 0.026002 0.021832 0.037578 0.005178 0.002490 0.002005 -0.015274 -0.000405 -0.009516 -0.000482 0.009998 1.665919 1.717124 0.259584 0.426121 1.584691 0.259667 1.695943 -0.000001 12 H 7.949607 5.088922 14.376122 0.122081 1.090735 0.75594672E+01 0.73131458E+02 1.763147 1.622555 -0.816000 2.518691 0.999445 3.266248 9.061662 0.484790 1.305988 -0.705705 -0.036783 -0.018786 0.040144 0.057597 0.002185 -0.019177 -0.001188 -0.004396 0.011699 -0.019764 0.000022 0.019742 1.808684 1.774656 0.239233 -0.430717 1.635253 -0.333075 2.016143 0.000002 13 H 10.411205 5.325133 11.393100 0.127996 1.000343 0.70039756E+01 0.67645935E+02 1.752466 1.624392 -1.326729 2.268055 0.994531 3.685499 10.814997 0.448891 1.412760 -0.680018 0.031637 -0.016978 -0.040833 0.054374 -0.001148 -0.013568 -0.004040 -0.008559 0.006694 -0.016262 0.003086 0.013176 1.804565 1.865010 -0.222932 -0.520107 1.589358 0.303664 1.959328 0.000000 14 H 5.183447 9.222560 8.444152 0.128447 1.143946 0.88938596E+01 0.89804915E+02 1.826823 1.763023 -1.119463 2.362718 0.996336 3.528006 10.071168 0.462849 1.310559 -0.703553 -0.037986 -0.009432 0.011223 0.040717 0.001927 -0.011712 0.001820 0.022382 -0.003446 -0.012202 -0.006499 0.018701 1.841189 2.103104 0.294005 -0.228848 1.721781 -0.023695 1.698683 0.000002 15 H 1.165881 2.415109 3.336152 0.132101 1.090117 0.86241208E+01 0.85766908E+02 1.731365 1.703100 -0.855925 2.488087 0.998384 3.335101 9.219448 0.488320 1.261237 -0.715687 0.008859 -0.021636 -0.034454 0.041637 0.005230 -0.004372 0.018772 0.008715 0.006540 -0.022587 0.005064 0.017523 1.728683 1.640319 -0.209628 -0.142530 1.711767 0.251638 1.833964 0.000002 16 H 10.068103 2.158999 4.731637 0.133749 0.978193 0.71350503E+01 0.67963119E+02 1.632476 1.563092 -0.731443 2.545154 0.999438 3.268060 8.965348 0.500756 1.284113 -0.709448 -0.015681 -0.026390 0.021869 0.037691 0.009137 -0.000478 -0.003159 -0.000150 -0.000829 -0.009404 -0.000535 0.009939 1.668455 1.400513 0.090630 -0.029469 1.906121 -0.499473 1.698730 -0.000000 17 H 2.462754 5.912411 6.632036 0.121821 1.090067 0.75512402E+01 0.72989949E+02 1.757738 1.618046 -0.810818 2.519885 0.999498 3.263659 9.033636 0.487379 1.300154 -0.706902 -0.000705 0.041377 0.040417 0.057845 0.003099 -0.008030 0.017569 -0.001201 0.011315 -0.019905 0.000123 0.019783 1.802971 1.463707 0.075642 0.091475 1.935895 0.533854 2.009310 0.000002 18 H 3.409589 3.627932 3.649014 0.128876 1.000079 0.70051910E+01 0.67696473E+02 1.755940 1.627408 -1.343561 2.261463 0.994265 3.691113 10.853347 0.447050 1.417765 -0.679057 0.029570 -0.019867 -0.040002 0.053566 0.002791 -0.002878 0.014001 0.006542 0.007572 -0.016305 0.002842 0.013463 1.808241 1.838720 -0.239624 -0.513824 1.622590 0.317642 1.963414 0.000000 19 H -2.485640 6.414633 0.700065 0.126477 1.145199 0.89008731E+01 0.89849741E+02 1.824198 1.760558 -1.104700 2.368060 0.996579 3.529518 10.058037 0.464646 1.305868 -0.704527 -0.009686 0.038702 0.011572 0.041540 -0.008302 -0.007164 0.009383 -0.015987 -0.003579 -0.012385 -0.006386 0.018771 1.838514 1.559966 0.006327 -0.086251 2.259369 0.212847 1.696208 0.000002 20 H 8.519841 3.748666 4.407934 0.131695 1.088987 0.86079930E+01 0.85527093E+02 1.726428 1.698415 -0.846056 2.491498 0.998489 3.332784 9.194934 0.490555 1.256658 -0.716668 -0.023187 -0.002212 0.034775 0.041855 -0.000743 -0.018732 -0.005020 -0.013591 0.006277 -0.022727 0.005142 0.017585 1.723726 1.864177 -0.087308 -0.287832 1.478483 0.007771 1.828517 0.000002 21 H 8.608587 3.036060 3.012450 0.133651 0.976864 0.71221851E+01 0.67801049E+02 1.630083 1.560989 -0.731651 2.545003 0.999450 3.265032 8.950583 0.501494 1.282973 -0.709699 -0.016105 -0.026002 -0.021832 0.037578 0.005178 0.002490 0.002005 -0.015274 -0.000405 -0.009516 -0.000482 0.009998 1.665919 1.717124 0.259584 0.426121 1.584691 0.259667 1.695943 -0.000001 22 H 1.426108 6.535336 1.112051 0.122081 1.090735 0.75594687E+01 0.73131473E+02 1.763147 1.622555 -0.816000 2.518691 0.999445 3.266248 9.061661 0.484791 1.305987 -0.705705 0.036783 0.018786 -0.040144 0.057597 0.002185 -0.019177 -0.001188 -0.004396 0.011699 -0.019764 0.000022 0.019742 1.808684 1.774656 0.239233 -0.430717 1.635253 -0.333075 2.016143 0.000002 23 H -1.035490 6.299125 4.095073 0.127996 1.000343 0.70039751E+01 0.67645928E+02 1.752466 1.624392 -1.326729 2.268055 0.994531 3.685499 10.814996 0.448891 1.412759 -0.680018 -0.031637 0.016978 0.040833 0.054374 -0.001148 -0.013568 -0.004040 -0.008559 0.006694 -0.016262 0.003086 0.013176 1.804565 1.865010 -0.222932 -0.520107 1.589358 0.303664 1.959328 0.000000 24 H 4.192268 2.401698 7.044021 0.128447 1.143946 0.88938649E+01 0.89804985E+02 1.826823 1.763023 -1.119464 2.362718 0.996336 3.528007 10.071173 0.462849 1.310560 -0.703553 0.037986 0.009432 -0.011223 0.040717 0.001927 -0.011712 0.001820 0.022382 -0.003446 -0.012202 -0.006499 0.018701 1.841190 2.103105 0.294006 -0.228848 1.721781 -0.023695 1.698684 0.000002 25 C 8.626931 8.776711 11.390002 -0.130408 26.130509 0.37730320E+03 0.85979463E+04 7.771457 6.511559 -0.130463 1.970614 0.998695 27.878199 80.004516 0.637810 0.421416 -1.056547 0.032313 -0.059634 -0.008853 0.068401 0.039744 0.024121 0.041472 0.038488 -0.061697 -0.057635 -0.016762 0.074397 8.607624 9.724673 -0.644181 2.712854 8.840682 -0.933008 7.257516 -0.000001 26 C 6.967970 6.358773 9.522129 0.165644 22.719782 0.30907473E+03 0.67429476E+04 7.241292 6.086615 0.025762 2.039567 0.998869 25.608928 73.405460 0.624598 0.449489 -1.033113 -0.023725 0.002946 0.030482 0.038739 -0.037482 -0.005607 -0.013732 -0.049582 0.079638 -0.059746 0.020342 0.039404 7.619306 7.663989 1.186190 -0.188611 7.205057 2.817732 7.988872 0.000001 27 C 6.424593 7.587350 11.142192 0.110157 24.494194 0.33915798E+03 0.75715451E+04 7.646842 6.392167 -0.065411 2.005724 0.997245 26.401710 76.502954 0.607293 0.451778 -1.032013 -0.019416 -0.039490 -0.026839 0.051544 -0.031314 0.006558 -0.018575 -0.025801 0.023266 -0.038331 -0.002703 0.041034 8.204125 10.098410 0.836342 -1.656268 6.957207 2.248309 7.556759 0.000000 28 C 2.873264 7.087851 14.391610 -0.017886 38.354297 0.47695918E+03 0.11471013E+05 10.057465 7.409661 -0.283201 1.913806 0.998496 28.240291 81.995829 0.589982 0.431665 -1.055143 -0.005172 0.004421 0.039595 0.040176 -0.005508 0.030617 -0.010413 0.036946 -0.007638 -0.027356 -0.015665 0.043021 11.960421 9.845928 0.881531 -5.638287 12.362042 1.312656 13.673293 -0.000000 29 C 2.737575 8.416596 14.808242 -0.045466 39.440012 0.48398680E+03 0.11653773E+05 10.161357 7.400729 0.013679 2.006399 0.999121 28.292186 81.532715 0.599413 0.424372 -1.062275 -0.014460 -0.024797 0.028981 0.040791 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0.006026 0.014345 0.023076 0.020709 -0.052656 0.007588 -0.333866 -0.130500 0.048984 0.081517 8.262218 12.636077 -2.633811 0.079475 5.930895 -0.074451 6.219681 0.000004 71 O 4.301205 9.253411 13.226900 -0.534002 34.826702 0.51896965E+03 0.12336734E+05 8.439853 7.001712 0.515289 2.227578 0.997388 26.942754 69.881093 0.727361 0.354240 -1.145516 -0.016278 -0.023145 0.019470 0.034348 -0.004683 -0.033838 -0.005729 0.053160 0.056003 -0.038331 -0.013479 0.051810 9.456962 8.948896 1.051764 -4.683096 9.016521 -0.599197 10.405469 -0.000002 72 O 3.300632 10.730267 14.527906 -0.567546 31.828046 0.49007625E+03 0.11484444E+05 7.838387 6.761623 0.762538 2.282590 0.998353 27.647502 71.202066 0.747120 0.349840 -1.149081 -0.018076 -0.013762 0.012899 0.026125 -0.020889 0.055844 0.018344 -0.080175 -0.089774 -0.088756 0.028200 0.060556 8.497117 5.557233 0.941591 -0.671456 13.334293 0.292653 6.599824 -0.000007 73 O 10.530542 2.253919 11.135996 -0.593753 36.578459 0.56801138E+03 0.13830982E+05 8.678777 7.327817 0.352502 2.160134 0.995182 27.964313 73.758413 0.709556 0.354506 -1.143630 -0.018533 0.023346 -0.026909 0.040157 0.033493 0.009456 -0.021491 -0.025442 0.142226 -0.063210 0.008716 0.054494 9.563378 6.557707 -1.111636 -1.585886 7.548113 -1.656726 14.584314 -0.000002 74 O 9.304918 3.462156 9.754451 -0.571917 31.291617 0.49396482E+03 0.11623517E+05 7.763702 6.820528 0.725380 2.261433 0.998577 28.022855 72.829580 0.737044 0.353160 -1.143900 0.011613 0.005248 -0.006053 0.014108 0.009610 0.056465 0.006355 -0.042839 -0.333079 -0.130448 0.049025 0.081423 8.258018 9.586792 -4.249829 0.102929 8.970743 -0.034987 6.216518 0.000004 75 O 2.729580 4.445052 10.005360 -0.534187 34.880115 0.51991458E+03 0.12365915E+05 8.451794 7.011050 0.517179 2.228432 0.997465 26.955034 69.952186 0.726351 0.354540 -1.145172 -0.012839 -0.025629 -0.020045 0.034978 -0.024852 -0.011353 0.032728 -0.021924 0.056264 -0.038425 -0.013866 0.052291 9.470786 8.141400 0.619319 -1.670467 9.850943 4.423709 10.420014 -0.000002 76 O 4.503281 4.254745 8.704353 -0.567559 31.844600 0.49039345E+03 0.11493956E+05 7.841534 6.764355 0.761511 2.282165 0.998365 27.654080 71.229905 0.746864 0.349896 -1.149012 -0.003947 -0.022133 -0.013242 0.026092 0.021138 0.010245 -0.057647 0.080078 -0.091666 -0.088749 0.027909 0.060839 8.500357 10.844011 3.750891 -0.574478 8.054007 0.455980 6.603055 -0.000007 77 O 6.177475 4.964120 3.391910 -0.593760 36.581000 0.56804979E+03 0.13832098E+05 8.678792 7.327802 0.348092 2.158694 0.995189 27.969247 73.770989 0.709598 0.354480 -1.143655 -0.029218 0.005157 -0.026823 0.039997 0.029351 0.023386 0.001630 -0.041260 0.141406 -0.063138 0.008916 0.054222 9.563335 8.251006 -0.211095 0.719300 5.854731 2.178509 14.584270 -0.000002 78 O 4.535317 5.479210 2.010365 -0.571776 31.307447 0.49426907E+03 0.11632773E+05 7.767582 6.823844 0.720188 2.259957 0.998604 28.025015 72.848007 0.736648 0.353286 -1.143768 0.001081 -0.012973 -0.006026 0.014345 0.023076 0.020709 -0.052656 0.007588 -0.333865 -0.130500 0.048984 0.081517 8.262212 12.636069 -2.633809 0.079475 5.930892 -0.074451 6.219677 0.000004 79 O 5.074510 2.370847 2.261273 -0.534002 34.826706 0.51896971E+03 0.12336736E+05 8.439854 7.001712 0.515289 2.227578 0.997388 26.942755 69.881097 0.727361 0.354240 -1.145516 0.016278 0.023145 -0.019470 0.034348 -0.004683 -0.033838 -0.005729 0.053160 0.056003 -0.038331 -0.013479 0.051810 9.456963 8.948897 1.051764 -4.683096 9.016521 -0.599197 10.405470 -0.000002 80 O 6.075083 0.893991 0.960267 -0.567547 31.828037 0.49007607E+03 0.11484439E+05 7.838385 6.761622 0.762539 2.282590 0.998353 27.647500 71.202054 0.747120 0.349840 -1.149081 0.018076 0.013762 -0.012899 0.026125 -0.020889 0.055844 0.018344 -0.080175 -0.089774 -0.088756 0.028200 0.060556 8.497115 5.557232 0.941591 -0.671456 13.334290 0.292653 6.599822 -0.000007 81 O 3.338586 0.917323 4.352177 -0.593753 36.578461 0.56801141E+03 0.13830983E+05 8.678777 7.327818 0.352502 2.160134 0.995182 27.964313 73.758415 0.709556 0.354506 -1.143630 0.018533 -0.023346 0.026909 0.040157 0.033493 0.009456 -0.021491 -0.025442 0.142226 -0.063210 0.008716 0.054494 9.563379 6.557707 -1.111636 -1.585886 7.548114 -1.656726 14.584315 -0.000002 82 O 0.070797 8.162102 5.733722 -0.571917 31.291626 0.49396500E+03 0.11623523E+05 7.763704 6.820529 0.725380 2.261433 0.998577 28.022857 72.829592 0.737044 0.353160 -1.143900 -0.011613 -0.005248 0.006053 0.014108 0.009610 0.056465 0.006355 -0.042839 -0.333079 -0.130448 0.049025 0.081423 8.258020 9.586795 -4.249831 0.102928 8.970746 -0.034987 6.216519 0.000004 83 O 6.646135 7.179206 5.482813 -0.534187 34.880106 0.51991443E+03 0.12365910E+05 8.451792 7.011049 0.517179 2.228433 0.997465 26.955031 69.952174 0.726351 0.354540 -1.145172 0.012839 0.025629 0.020045 0.034978 -0.024852 -0.011353 0.032728 -0.021924 0.056264 -0.038425 -0.013866 0.052291 9.470784 8.141399 0.619319 -1.670467 9.850942 4.423708 10.420012 -0.000002 84 O 4.872434 7.369513 6.783820 -0.567559 31.844604 0.49039352E+03 0.11493958E+05 7.841534 6.764355 0.761511 2.282165 0.998365 27.654082 71.229911 0.746864 0.349896 -1.149012 0.003947 0.022133 0.013242 0.026092 0.021138 0.010245 -0.057647 0.080078 -0.091666 -0.088749 0.027909 0.060839 8.500358 10.844012 3.750891 -0.574478 8.054007 0.455980 6.603055 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000021 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= 15852 The rms potential error without charges in kcal/mol is= 6.33126 The rms potential error with partial charges in kcal/mol is= 0.94417 The RRMSE value at monopole order= 0.14913 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95585 The RRMSE value at monopole order with cloud penetration is= 0.15097 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53547 The RRMSE value at dipole order= 0.08457 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53455 The RRMSE value at dipole order with cloud penetration= 0.08443 ****************************************************** 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.