240 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.763300 0.000000 0.000000 }, { 0.000000 16.602700 0.000000 }, { -4.577943 -8.301268 16.731283 }] Zn 7.422613 -4.076075 10.894073 0.846370 Zn 7.446551 -4.237273 13.845806 0.848830 Zn 0.540963 4.076182 10.894073 0.846470 Zn 0.564901 4.237409 13.845806 0.849361 Zn 8.644394 4.225250 5.837210 0.846470 Zn 8.620456 4.064023 2.885477 0.849361 Zn 1.762744 12.377507 5.837210 0.846370 Zn 1.738806 12.538705 2.885477 0.848830 H -3.062766 -6.951481 14.111164 0.113019 H -1.708930 7.780094 14.087740 0.110627 H -1.808091 7.751850 10.068886 0.114212 H 10.649084 9.669462 10.088964 0.119181 H 2.991591 0.589468 14.690066 0.116289 H 2.813973 0.539640 10.661174 0.110584 H 4.165511 -1.339786 10.631057 0.112288 H 4.364690 -1.266714 14.656604 0.111679 H 7.899063 -6.689153 15.366010 0.098377 H 13.262262 0.929755 0.689329 0.137765 H 12.717098 4.675330 2.017793 0.139816 H 7.398834 -3.061456 16.650973 0.104163 H 1.530514 0.712279 4.748338 0.133912 H -1.304757 3.938191 6.257500 0.137896 H -1.155271 4.579066 8.472722 0.095275 H 2.215626 2.641533 8.924466 0.103326 H 2.183128 1.975754 6.709244 0.128785 H 3.818884 6.951620 14.111164 0.113650 H 5.172720 8.822744 14.087740 0.111010 H 5.073559 8.850949 10.068886 0.115075 H 3.767434 6.933337 10.088964 0.120542 H -3.890059 -0.589324 14.690066 0.116681 H 9.695623 -0.539535 10.661174 0.110104 H -2.716139 1.339890 10.631057 0.111214 H -2.516960 1.266858 14.656604 0.111706 H 1.017413 6.689303 15.366010 0.096801 H 6.380612 15.672952 0.689329 0.138204 H 5.835448 11.927390 2.017793 0.139520 H 0.517184 3.061619 16.650973 0.104122 H 8.412164 -0.712233 4.748338 0.135122 H 5.576893 12.664570 6.257500 0.138680 H 5.726379 12.023717 8.472722 0.096591 H 9.097276 -2.641446 8.924466 0.103494 H 9.064778 -1.975688 6.709244 0.128762 H 5.366473 1.349812 2.620119 0.113650 H 4.012637 -0.521312 2.643543 0.111010 H 4.111798 -0.549517 6.662397 0.115075 H 5.417923 1.368095 6.642319 0.120542 H 13.075416 8.890756 2.041217 0.116681 H -0.510266 8.840967 6.070109 0.110104 H 11.901496 6.961542 6.100226 0.111214 H 11.702317 7.034574 2.074679 0.111706 H 8.167944 1.612129 1.365273 0.096801 H 2.804745 -7.371520 16.041954 0.138204 H 3.349909 -3.625958 14.713490 0.139520 H 8.668173 5.239813 0.080310 0.104122 H 0.773193 9.013665 11.982945 0.135122 H 3.608464 -4.363138 10.473783 0.138680 H 3.458978 -3.722285 8.258561 0.096591 H 0.088081 10.942878 7.806817 0.103494 H 0.120579 10.277120 10.022039 0.128762 H 12.248123 15.252913 2.620119 0.113019 H 10.894287 0.521338 2.643543 0.110627 H 10.993448 0.549582 6.662397 0.114212 H -1.463727 -1.368030 6.642319 0.119181 H 6.193766 7.711964 2.041217 0.116289 H 6.371384 7.761792 6.070109 0.110584 H 5.019846 9.641218 6.100226 0.112288 H 4.820667 9.568146 2.074679 0.111679 H 1.286294 14.990585 1.365273 0.098377 H -4.076905 7.371677 16.041954 0.137765 H -3.531741 3.626102 14.713490 0.139816 H 1.786523 11.362888 0.080310 0.104163 H 7.654843 7.589153 11.982945 0.133912 H 10.490114 4.363241 10.473783 0.137896 H 10.340628 3.722366 8.258561 0.095275 H 6.969731 5.659899 7.806817 0.103327 H 7.002229 6.325678 10.022039 0.128785 C -0.848431 6.283849 12.084671 0.594959 C 9.498753 -5.658473 12.130180 0.601061 C -3.268102 9.823379 12.100064 -0.017356 C -2.817435 9.261881 13.289993 -0.109342 C -2.017244 8.144354 13.277946 -0.118657 C -1.660611 7.548643 12.072625 -0.029110 C -2.068470 8.131226 10.889723 -0.123805 C -2.856274 9.270171 10.901769 -0.115919 C 1.950639 2.021773 12.679636 0.606851 C 2.786162 0.775408 12.677293 -0.018317 C 3.242427 0.209262 13.868895 -0.108516 C 3.132105 0.178369 11.470298 -0.110329 C 5.392565 -2.624161 12.601668 0.596917 C 4.419016 -1.487706 12.637138 -0.023195 C 3.939541 -0.942811 11.451894 -0.110533 C 4.053165 -0.900463 13.848483 -0.114857 C 7.980396 -6.054760 16.054670 0.114684 C 13.018020 1.826798 0.550794 -0.220767 C 13.112852 2.746924 1.572406 0.198790 C 12.700364 4.031640 1.334487 -0.191012 C 12.264155 4.358707 0.076629 0.115321 C 0.366851 2.426508 4.866461 0.111882 C 0.978985 1.324917 4.299270 -0.067000 C 0.415836 2.859182 6.251811 0.116607 C -0.579671 3.655118 6.786543 -0.163630 C -0.485486 4.024700 8.112330 0.094460 C 1.492091 2.895552 8.379696 0.101878 C 1.478468 2.492100 7.056251 -0.181693 C 6.033219 10.318969 12.084671 0.592618 C 2.617103 5.658592 12.130180 0.602601 C 3.613548 6.779440 12.100064 -0.019313 C 4.064215 7.340949 13.289993 -0.108426 C 4.864406 8.458477 13.277946 -0.120362 C 5.221039 9.054176 12.072625 -0.027807 C 4.813180 8.471581 10.889723 -0.123653 C 4.025376 7.332636 10.901769 -0.118174 C 8.832289 -2.021649 12.679636 0.605650 C 9.667812 -0.775284 12.677293 -0.018168 C -3.639223 -0.209126 13.868895 -0.108823 C 10.013755 -0.178257 11.470298 -0.111045 C -1.489085 2.624285 12.601668 0.598253 C -2.462634 1.487830 12.637138 -0.023797 C -2.942109 0.942923 11.451894 -0.108396 C -2.828485 0.900598 13.848483 -0.114727 C 1.098746 6.054917 16.054670 0.117427 C 6.136370 14.775908 0.550794 -0.223252 C 6.231202 13.855791 1.572406 0.200386 C 5.818714 12.571073 1.334487 -0.190321 C 5.382505 12.243994 0.076629 0.114358 C 7.248501 -2.426461 4.866461 0.113184 C 7.860635 -1.324874 4.299270 -0.070340 C 7.297486 -2.859120 6.251811 0.115452 C 6.301979 12.947649 6.786543 -0.165354 C 6.396164 -4.024621 8.112330 0.093000 C 8.373741 -2.895470 8.379696 0.099476 C 8.360118 -2.492031 7.056251 -0.180379 C 3.152138 -2.017537 4.646612 0.592618 C 6.568254 2.642840 4.601103 0.602601 C 5.571809 1.521992 4.631219 -0.019313 C 5.121142 0.960483 3.441290 -0.108426 C 4.320951 -0.157045 3.453337 -0.120362 C 3.964318 -0.752744 4.658658 -0.027807 C 4.372177 -0.170149 5.841560 -0.123653 C 5.159981 0.968796 5.829514 -0.118174 C 0.353068 10.323081 4.051647 0.605651 C -0.482455 9.076716 4.053990 -0.018167 C 12.824580 8.510558 2.862388 -0.108823 C -0.828398 8.479689 5.260985 -0.111045 C 10.674442 5.677147 4.129615 0.598253 C 11.647991 6.813602 4.094145 -0.023797 C 12.127466 7.358509 5.279389 -0.108396 C 12.013842 7.400834 2.882800 -0.114727 C 8.086611 2.246515 0.676613 0.117427 C 3.048987 -6.474476 16.180489 -0.223252 C 2.954155 -5.554359 15.158877 0.200386 C 3.366643 -4.269641 15.396796 -0.190321 C 3.802852 -3.942562 16.654654 0.114358 C 1.936856 -5.874807 11.864822 0.113184 C 1.324722 9.626306 12.432013 -0.070340 C 1.887871 11.160552 10.479472 0.115452 C 2.883378 -4.646217 9.944740 -0.165354 C 2.789193 -4.276647 8.618953 0.093000 C 0.811616 11.196902 8.351587 0.099476 C 0.825239 10.793463 9.675032 -0.180379 C 10.033788 2.017583 4.646612 0.594959 C -0.313396 13.959905 4.601103 0.601061 C 12.453459 -1.521947 4.631219 -0.017356 C 12.002792 -0.960449 3.441290 -0.109342 C 11.202601 0.157078 3.453337 -0.118657 C 10.845968 0.752789 4.658658 -0.029111 C 11.253827 0.170206 5.841560 -0.123805 C 12.041631 -0.968739 5.829514 -0.115919 C 7.234718 6.279659 4.051647 0.606851 C 6.399195 7.526024 4.053990 -0.018317 C 5.942930 8.092170 2.862388 -0.108516 C 6.053252 8.123063 5.260985 -0.110329 C 3.792792 10.925593 4.129615 0.596917 C 4.766341 9.789138 4.094145 -0.023195 C 5.245816 9.244243 5.279389 -0.110533 C 5.132192 9.201895 2.882800 -0.114857 C 1.204961 14.356192 0.676613 0.114684 C -3.832663 6.474634 16.180489 -0.220767 C -3.927495 5.554508 15.158877 0.198790 C -3.515007 4.269792 15.396796 -0.191012 C -3.078798 3.942725 16.654654 0.115321 C 8.818506 5.874924 11.864822 0.111882 C 8.206372 6.976515 12.432013 -0.067000 C 8.769521 5.442250 10.479472 0.116607 C 9.765028 4.646314 9.944740 -0.163630 C 9.670843 4.276732 8.618953 0.094460 C 7.693266 5.405880 8.351587 0.101878 C 7.706889 5.809332 9.675032 -0.181693 N 7.646808 -4.800427 15.801024 -0.203018 N 0.511719 3.632050 8.907400 -0.196241 N -0.118814 2.367891 2.828591 0.230171 N -0.325757 3.082975 3.941556 -0.238786 N 0.652764 1.276430 2.996573 -0.214594 N 0.765158 4.800582 15.801024 -0.202478 N 7.393369 -3.631963 8.907400 -0.193384 N 6.762836 14.234837 2.828591 0.229362 N 6.555893 13.519764 3.941556 -0.238485 N 7.534414 -1.276401 2.996573 -0.213334 N 8.420199 3.500850 0.930259 -0.202478 N 1.791988 11.933395 7.823883 -0.193384 N 2.422521 -5.933405 13.902692 0.229362 N 2.629464 -5.218332 12.789727 -0.238485 N 1.650943 9.577833 13.734710 -0.213334 N 1.538549 13.101859 0.930259 -0.203018 N 8.673638 4.669382 7.823883 -0.196241 N 9.304171 5.933541 13.902692 0.230171 N 9.511114 5.218457 12.789727 -0.238786 N 8.532593 7.025002 13.734710 -0.214594 O -0.579278 5.763847 10.971706 -0.555009 O -0.503191 5.847038 13.197636 -0.561929 O 9.116197 -5.272122 13.255192 -0.564427 O 9.087642 -5.213028 11.035620 -0.556672 O 1.683458 2.534470 13.791931 -0.553686 O 1.585902 2.457588 11.569013 -0.570069 O 5.832121 -3.034242 13.698905 -0.555550 O 5.725797 -3.050856 11.467287 -0.572459 O 6.302372 10.838960 10.971706 -0.554197 O 6.378459 -5.846908 13.197636 -0.560666 O 2.234547 5.272252 13.255192 -0.564860 O 2.205992 5.213136 11.035620 -0.557309 O 8.565108 -2.534335 13.791931 -0.552878 O 8.467552 -2.457475 11.569013 -0.569353 O -1.049529 3.034377 13.698905 -0.557007 O -1.155853 3.050968 11.467287 -0.572088 O 2.882985 -2.537528 5.759577 -0.554197 O 2.806898 14.148340 3.533647 -0.560666 O 6.950810 3.029180 3.476091 -0.564860 O 6.979365 3.088296 5.695663 -0.557309 O 0.620249 10.835767 2.939352 -0.552878 O 0.717805 10.758907 5.162270 -0.569353 O 10.234886 5.267055 3.032378 -0.557007 O 10.341210 5.250464 5.263996 -0.572088 O 9.764635 2.537585 5.759577 -0.555009 O 9.688548 2.454394 3.533647 -0.561929 O 0.069160 13.573554 3.476091 -0.564427 O 0.097715 13.514460 5.695663 -0.556672 O 7.501899 5.766962 2.939352 -0.553686 O 7.599455 5.843844 5.162270 -0.570069 O 3.353236 11.335674 3.032378 -0.555550 O 3.459560 11.352288 5.263996 -0.572459 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 7.422613 -4.076075 10.894073 0.846370 104.377189 0.20059626E+04 0.64994143E+05 18.256798 14.787421 0.268376 1.939912 0.996390 47.271047 130.489359 0.462446 0.408783 -1.136984 0.000373 0.003016 -0.006146 0.006856 0.012502 0.000815 0.017057 0.010487 -0.314756 -0.106810 0.040171 0.066638 22.376189 21.328647 -0.759402 0.443124 23.593212 -3.086104 22.206709 0.000002 2 Zn 7.446551 -4.237273 13.845806 0.848830 103.082822 0.19661564E+04 0.63431104E+05 18.267129 14.779887 0.279795 1.943733 0.996564 47.228672 130.395158 0.455687 0.416635 -1.130784 0.000791 0.002549 0.008793 0.009189 -0.004978 0.001058 0.034233 -0.017179 -0.284990 -0.102422 0.038091 0.064331 22.516478 21.862776 -1.082518 1.284179 24.028266 -3.387573 21.658391 0.000002 3 Zn 0.540963 4.076182 10.894073 0.846470 104.272321 0.20037336E+04 0.64897577E+05 18.236828 14.772554 0.274311 1.941883 0.996359 47.242921 130.345913 0.463036 0.408416 -1.137350 0.001060 -0.002831 -0.006450 0.007123 -0.012372 0.000685 -0.017093 0.009833 -0.314630 -0.106773 0.040393 0.066381 22.349976 21.299803 0.754351 0.443522 23.566132 3.082221 22.183994 0.000002 4 Zn 0.564901 4.237409 13.845806 0.849361 102.988628 0.19637198E+04 0.63328248E+05 18.250656 14.765762 0.281022 1.944320 0.996477 47.201140 130.263211 0.456168 0.416355 -1.131057 0.000905 -0.002641 0.008364 0.008818 0.005193 0.001213 -0.034966 -0.017992 -0.285643 -0.102918 0.037774 0.065143 22.496510 21.850957 1.090349 1.281544 24.007699 3.380735 21.630872 0.000002 5 Zn 8.644394 4.225250 5.837210 0.846470 104.272322 0.20037336E+04 0.64897577E+05 18.236828 14.772554 0.274311 1.941883 0.996359 47.242921 130.345913 0.463036 0.408416 -1.137350 -0.001060 0.002831 0.006450 0.007123 -0.012372 0.000685 -0.017093 0.009833 -0.314630 -0.106773 0.040393 0.066381 22.349977 21.299803 0.754351 0.443521 23.566132 3.082221 22.183994 0.000002 6 Zn 8.620456 4.064023 2.885477 0.849361 102.988629 0.19637199E+04 0.63328251E+05 18.250656 14.765762 0.281022 1.944320 0.996477 47.201140 130.263210 0.456168 0.416355 -1.131057 -0.000905 0.002641 -0.008364 0.008818 0.005193 0.001213 -0.034966 -0.017992 -0.285643 -0.102918 0.037774 0.065143 22.496509 21.850956 1.090349 1.281545 24.007698 3.380736 21.630873 0.000002 7 Zn 1.762744 12.377507 5.837210 0.846370 104.377189 0.20059626E+04 0.64994142E+05 18.256799 14.787421 0.268376 1.939912 0.996390 47.271047 130.489361 0.462446 0.408783 -1.136984 -0.000373 -0.003016 0.006146 0.006856 0.012502 0.000815 0.017057 0.010487 -0.314756 -0.106810 0.040171 0.066638 22.376190 21.328647 -0.759402 0.443124 23.593213 -3.086104 22.206710 0.000002 8 Zn 1.738806 12.538705 2.885477 0.848830 103.082819 0.19661563E+04 0.63431102E+05 18.267129 14.779887 0.279795 1.943733 0.996564 47.228671 130.395157 0.455687 0.416635 -1.130784 -0.000791 -0.002549 -0.008793 0.009189 -0.004978 0.001058 0.034233 -0.017179 -0.284990 -0.102422 0.038091 0.064331 22.516478 21.862776 -1.082518 1.284179 24.028266 -3.387573 21.658391 0.000002 9 H -3.062766 -6.951481 14.111164 0.113019 1.187180 0.89607581E+01 0.89807011E+02 1.801212 1.712784 -1.006593 2.396739 0.997835 3.478741 9.596110 0.497793 1.227698 -0.721848 -0.006406 0.016784 0.035551 0.039833 -0.004211 0.003493 0.003358 -0.006401 0.049465 -0.014233 -0.003054 0.017286 1.830665 1.635554 -0.255426 -0.276112 1.732797 0.322164 2.123643 -0.000001 10 H -1.708930 7.780094 14.087740 0.110627 1.145856 0.87164403E+01 0.87643725E+02 1.825402 1.740544 -1.047044 2.376913 0.997372 3.632237 10.374932 0.467371 1.303354 -0.703940 0.013363 -0.011264 0.033853 0.038098 -0.006527 0.004525 0.002366 -0.003562 0.048793 -0.015692 -0.001405 0.017096 1.862659 1.717149 -0.206975 0.238790 1.735217 -0.343014 2.135612 -0.000000 11 H -1.808091 7.751850 10.068886 0.114212 1.071884 0.78213765E+01 0.75523648E+02 1.656591 1.578646 -1.002679 2.395938 0.998482 3.343945 8.959324 0.530871 1.194862 -0.729105 0.008754 -0.014397 -0.036749 0.040428 -0.006537 -0.001314 -0.000080 -0.003055 0.055921 -0.016067 -0.002634 0.018701 1.685112 1.475995 -0.136517 -0.206015 1.614832 0.288526 1.964508 0.000000 12 H 10.649084 9.669462 10.088964 0.119181 1.140227 0.84260186E+01 0.82354646E+02 1.690430 1.612504 -1.034198 2.387574 0.998045 3.272151 8.635244 0.541539 1.157205 -0.739751 -0.009494 0.015548 -0.035815 0.040182 -0.005052 -0.000498 -0.001828 -0.006401 0.052447 -0.014775 -0.002851 0.017627 1.707273 1.532437 -0.199442 0.153386 1.631388 -0.321500 1.957992 0.000001 13 H 2.991591 0.589468 14.690066 0.116289 1.163760 0.84718642E+01 0.82853262E+02 1.705362 1.609059 -1.049446 2.379179 0.997744 3.300513 8.691529 0.546487 1.146030 -0.742102 -0.008853 0.013867 0.035195 0.038851 -0.006126 0.000022 0.000731 -0.001852 0.054812 -0.015338 -0.002954 0.018292 1.730089 1.475858 -0.266567 -0.216013 1.713273 0.315039 2.001135 0.000003 14 H 2.813973 0.539640 10.661174 0.110584 1.133568 0.81460785E+01 0.79345225E+02 1.707096 1.599480 -1.031960 2.379973 0.997960 3.399458 9.103506 0.533941 1.177715 -0.732830 -0.012358 0.011676 -0.033503 0.037570 -0.005416 0.001519 0.000562 -0.003042 0.049556 -0.013964 -0.002645 0.016609 1.751234 1.526516 -0.306470 0.284231 1.699421 -0.336983 2.027765 0.000001 15 H 4.165511 -1.339786 10.631057 0.112288 1.099101 0.79722746E+01 0.77545758E+02 1.702000 1.607039 -0.970290 2.411762 0.998593 3.391978 9.197174 0.518356 1.214792 -0.724257 0.008704 -0.014052 -0.035218 0.038904 -0.005688 0.000924 0.002028 -0.005225 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0.65474016E+02 1.712804 1.589169 -1.061642 2.392515 0.997161 3.512947 10.097072 0.463437 1.382640 -0.686958 0.021024 -0.027861 0.021812 0.041158 -0.006555 0.005666 -0.001448 -0.018771 0.026880 -0.016898 0.005087 0.011811 1.776432 1.927645 -0.514086 0.282778 1.848745 -0.209004 1.552905 -0.000000 22 H -1.304757 3.938191 6.257500 0.137896 0.942372 0.66750059E+01 0.63974847E+02 1.708977 1.602930 -1.358532 2.248638 0.993458 3.763599 11.158787 0.442731 1.443474 -0.673444 -0.028724 0.010199 -0.021971 0.037574 -0.007290 0.004529 0.005091 0.008800 0.004044 -0.012431 0.004121 0.008310 1.756975 1.953896 -0.247518 0.401904 1.490690 -0.089919 1.826340 0.000000 23 H -1.155271 4.579066 8.472722 0.095275 1.161404 0.81632331E+01 0.80793743E+02 1.844549 1.682045 -1.017848 2.392169 0.996813 3.638277 10.330005 0.476153 1.299703 -0.704024 -0.032183 0.029502 0.016738 0.046758 -0.011655 0.001371 0.000922 0.005722 0.008460 -0.013562 0.002937 0.010625 1.940176 2.120703 -0.484921 -0.366710 1.813683 0.371036 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1.702924 1.607786 -0.969399 2.411741 0.998618 3.395453 9.202564 0.518927 1.212954 -0.724674 0.008728 0.014105 -0.035642 0.039313 0.005750 0.000997 -0.002004 -0.004985 0.051473 -0.014963 -0.002376 0.017339 1.736095 1.469223 0.219352 -0.168956 1.713417 -0.340277 2.025645 0.000001 33 H -2.516960 1.266858 14.656604 0.111706 1.145593 0.82090322E+01 0.80247221E+02 1.736384 1.619561 -0.955517 2.419763 0.998257 3.384267 9.129165 0.522918 1.198213 -0.728450 0.012439 0.011662 0.034398 0.038392 0.005160 0.001490 0.000922 -0.004843 0.051344 -0.014276 -0.002981 0.017257 1.791328 1.525184 0.254091 0.229105 1.814099 0.404338 2.034701 0.000002 34 H 1.017413 6.689303 15.366010 0.096801 1.213631 0.86294442E+01 0.86922731E+02 1.922278 1.745718 -1.249629 2.283895 0.994215 3.785642 10.974987 0.459155 1.324331 -0.698143 -0.004520 0.032394 -0.034809 0.047765 0.000732 0.005934 -0.002970 -0.018881 0.017090 -0.014189 0.004440 0.009749 2.034549 1.544713 0.011861 0.103911 2.023794 -0.614364 2.535139 -0.000000 35 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0.016765 1.817860 1.493983 0.280848 0.080549 2.302388 0.185966 1.657208 0.000001 38 H 8.412164 -0.712233 4.748338 0.135122 0.982135 0.68058709E+01 0.64918075E+02 1.703316 1.581316 -1.047339 2.398929 0.997417 3.497470 10.024527 0.466057 1.377797 -0.687925 0.020995 0.027721 0.021643 0.040959 0.006334 0.005706 0.001527 -0.018876 0.027051 -0.016862 0.004992 0.011869 1.766082 1.915711 0.508774 0.279946 1.837578 0.206720 1.544956 -0.000000 39 H 5.576893 12.664570 6.257500 0.138680 0.939066 0.66494516E+01 0.63698972E+02 1.708516 1.602642 -1.374029 2.243342 0.993295 3.762613 11.170401 0.441409 1.448500 -0.672541 -0.028692 -0.010215 -0.021470 0.037263 0.007268 0.004503 -0.005159 0.008957 0.004038 -0.012480 0.004162 0.008319 1.756479 1.953081 0.247276 0.401370 1.490474 0.089694 1.825883 0.000000 40 H 5.726379 12.023717 8.472722 0.096591 1.156372 0.81233439E+01 0.80343031E+02 1.843669 1.681354 -1.031094 2.387898 0.996699 3.633325 10.330187 0.474545 1.305013 -0.702935 -0.031805 -0.029116 0.016399 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0.10929598E+05 8.472850 6.927896 0.850746 2.295712 0.999358 27.342034 72.890654 0.679047 0.385406 -1.109582 -0.100741 0.171079 0.013136 0.198971 0.081149 -0.001325 0.022844 0.098648 0.405574 -0.163975 0.026459 0.137516 9.929509 6.688093 -1.450040 2.529643 6.954122 0.451138 16.146313 0.000001 208 N 8.532593 7.025002 13.734710 -0.214594 30.443876 0.46361988E+03 0.10808474E+05 7.960295 6.826048 0.809996 2.267141 0.999631 27.435292 72.506381 0.697101 0.376884 -1.118110 0.057357 -0.140902 -0.193952 0.246496 -0.018622 0.092555 -0.143655 0.029093 -0.164322 -0.186139 0.015443 0.170696 8.758114 7.370338 -2.442836 2.252326 7.770802 -0.484041 11.133203 -0.000002 209 O -0.579278 5.763847 10.971706 -0.555009 35.779155 0.54808908E+03 0.13265767E+05 8.682176 7.278402 0.238963 2.127991 0.996735 27.753781 73.678963 0.698188 0.362453 -1.134010 0.004009 -0.008053 0.029437 0.030780 0.026769 -0.037410 0.055610 0.016580 -0.022450 -0.083399 0.031563 0.051836 9.920683 8.001697 -3.035367 -1.804611 11.514485 4.056584 10.245866 0.000000 210 O -0.503191 5.847038 13.197636 -0.561929 39.430679 0.61777202E+03 0.15402530E+05 9.276018 7.766255 0.135250 2.091144 0.996133 28.166591 75.828441 0.670990 0.366122 -1.131449 -0.002766 -0.000976 -0.025317 0.025486 0.042664 0.032029 -0.048084 0.043727 -0.011038 -0.086406 0.036360 0.050046 10.505300 9.478285 -3.517963 3.022460 10.878827 -3.518253 11.158787 -0.000000 211 O 9.116197 -5.272122 13.255192 -0.564427 36.138663 0.54788085E+03 0.13266223E+05 8.752817 7.287866 0.190694 2.106280 0.997383 27.953958 74.349362 0.695823 0.363535 -1.132588 0.010236 0.012340 -0.026739 0.031177 0.051118 -0.044826 0.041967 0.000638 -0.014598 -0.091946 0.038171 0.053776 9.986840 10.012884 -3.994409 -3.509689 9.435023 2.847698 10.512614 -0.000000 212 O 9.087642 -5.213028 11.035620 -0.556672 34.446482 0.51403973E+03 0.12227768E+05 8.406909 6.984272 0.272680 2.132742 0.998280 27.576502 72.267459 0.723567 0.355858 -1.140717 0.001047 0.007456 0.032968 0.033817 0.030525 0.050784 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27.876253 74.479808 0.686202 0.364270 -1.132507 0.003271 0.001796 -0.030534 0.030761 0.029195 0.039420 -0.042358 0.005714 -0.034453 -0.075715 0.035024 0.040691 10.427898 11.018177 -4.029556 2.612674 10.051915 -3.443306 10.213601 0.000001 216 O 5.725797 -3.050856 11.467287 -0.572459 38.720108 0.60546504E+03 0.15019355E+05 9.162085 7.676012 0.187228 2.105054 0.996155 28.274295 75.916102 0.676597 0.364933 -1.132413 -0.000888 0.001932 0.025289 0.025378 0.043285 -0.038763 0.046351 -0.013147 -0.004715 -0.085642 0.034532 0.051110 10.337695 10.477320 -3.457960 -2.851672 9.572640 3.164376 10.963127 0.000001 217 O 6.302372 10.838960 10.971706 -0.554197 35.753420 0.54755925E+03 0.13249816E+05 8.678486 7.275291 0.245347 2.130289 0.996782 27.739920 73.634871 0.698275 0.362494 -1.133971 0.004027 0.007439 0.030435 0.031588 -0.026870 -0.037264 -0.055937 0.016886 -0.020989 -0.083590 0.031441 0.052149 9.916479 7.997349 3.032515 -1.803240 11.509172 -4.055169 10.242916 0.000000 218 O 6.378459 -5.846908 13.197636 -0.560666 39.449208 0.61807115E+03 0.15413406E+05 9.283075 7.771554 0.129051 2.089379 0.996022 28.166641 75.861953 0.670251 0.366445 -1.131086 -0.002852 0.000783 -0.026229 0.026395 -0.041905 0.032514 0.048596 0.043814 -0.012058 -0.086611 0.036924 0.049686 10.514060 9.486880 3.522605 3.025782 10.888261 3.521003 11.167039 -0.000000 219 O 2.234547 5.272252 13.255192 -0.564860 36.176131 0.54854940E+03 0.13286622E+05 8.759248 7.292627 0.189924 2.105891 0.997403 27.968736 74.403385 0.695543 0.363566 -1.132550 0.010317 -0.012218 -0.026422 0.030885 -0.051425 -0.044823 -0.041737 0.000681 -0.015095 -0.091997 0.037807 0.054190 9.994978 10.021972 4.000102 -3.512223 9.444188 -2.850104 10.518775 -0.000000 220 O 2.205992 5.213136 11.035620 -0.557309 34.451758 0.51413276E+03 0.12230352E+05 8.407368 6.984612 0.273740 2.133046 0.998278 27.579830 72.273743 0.723606 0.355828 -1.140757 0.000618 -0.007614 0.032487 0.033373 -0.030706 0.050083 0.039832 -0.004713 -0.052954 -0.083748 0.037798 0.045950 9.735022 9.958336 4.448308 2.782837 9.964858 3.408472 9.281873 0.000000 221 O 8.565108 -2.534335 13.791931 -0.552878 34.658503 0.51121783E+03 0.12139268E+05 8.444784 6.966459 0.344444 2.159826 0.998053 27.435695 71.745440 0.724553 0.356000 -1.141040 -0.000751 -0.003330 -0.032130 0.032311 -0.029814 -0.038490 -0.053053 0.020158 -0.048618 -0.085429 0.039565 0.045864 9.790409 7.741913 3.909186 -2.065378 12.010092 -3.838281 9.619224 0.000002 222 O 8.467552 -2.457475 11.569013 -0.569353 38.868259 0.57550225E+03 0.14096520E+05 9.191701 7.469427 0.166681 2.098579 0.996722 28.075939 74.915358 0.687832 0.363545 -1.133458 0.001434 0.003383 0.028090 0.028330 -0.045484 0.032049 0.055627 0.046272 -0.012812 -0.094533 0.041189 0.053344 10.599274 8.964758 4.359293 3.000871 11.896943 3.826461 10.936120 0.000001 223 O -1.049529 3.034377 13.698905 -0.557007 37.716325 0.57854573E+03 0.14197059E+05 9.022758 7.501977 0.148830 2.099640 0.995653 27.928747 74.716206 0.684227 0.364792 -1.131907 0.003757 -0.001957 -0.029633 0.029934 -0.029486 0.038904 0.041987 0.005352 -0.036350 -0.075357 0.035644 0.039713 10.467275 11.064508 4.050418 2.621934 10.091538 3.456242 10.245779 0.000001 224 O -1.155853 3.050968 11.467287 -0.572088 38.651717 0.60421520E+03 0.14979183E+05 9.147937 7.665461 0.194587 2.107486 0.996248 28.253825 75.814336 0.677475 0.364684 -1.132715 -0.000416 -0.001414 0.025257 0.025300 -0.043048 -0.038652 -0.046220 -0.012996 -0.003664 -0.085320 0.034465 0.050855 10.320028 10.456915 3.448441 -2.846405 9.554290 -3.158343 10.948881 0.000001 225 O 2.882985 -2.537528 5.759577 -0.554197 35.753417 0.54755921E+03 0.13249815E+05 8.678485 7.275290 0.245348 2.130289 0.996782 27.739920 73.634868 0.698275 0.362494 -1.133971 -0.004027 -0.007439 -0.030435 0.031588 -0.026870 -0.037264 -0.055937 0.016886 -0.020989 -0.083590 0.031441 0.052149 9.916478 7.997348 3.032514 -1.803239 11.509171 -4.055169 10.242915 0.000000 226 O 2.806898 14.148340 3.533647 -0.560666 39.449208 0.61807116E+03 0.15413406E+05 9.283075 7.771554 0.129051 2.089379 0.996022 28.166641 75.861953 0.670251 0.366445 -1.131086 0.002852 -0.000783 0.026229 0.026395 -0.041905 0.032514 0.048596 0.043814 -0.012058 -0.086611 0.036924 0.049686 10.514060 9.486880 3.522605 3.025782 10.888261 3.521003 11.167039 -0.000000 227 O 6.950810 3.029180 3.476091 -0.564860 36.176122 0.54854924E+03 0.13286617E+05 8.759246 7.292625 0.189924 2.105891 0.997403 27.968734 74.403373 0.695543 0.363566 -1.132550 -0.010317 0.012218 0.026422 0.030885 -0.051425 -0.044823 -0.041737 0.000681 -0.015095 -0.091997 0.037807 0.054190 9.994976 10.021969 4.000100 -3.512222 9.444185 -2.850103 10.518772 -0.000000 228 O 6.979365 3.088296 5.695663 -0.557309 34.451759 0.51413280E+03 0.12230353E+05 8.407368 6.984612 0.273740 2.133046 0.998278 27.579831 72.273746 0.723606 0.355828 -1.140757 -0.000618 0.007614 -0.032487 0.033373 -0.030706 0.050083 0.039832 -0.004713 -0.052954 -0.083748 0.037798 0.045950 9.735023 9.958337 4.448308 2.782837 9.964858 3.408472 9.281873 0.000000 229 O 0.620249 10.835767 2.939352 -0.552878 34.658503 0.51121783E+03 0.12139268E+05 8.444784 6.966459 0.344444 2.159826 0.998053 27.435695 71.745440 0.724553 0.356000 -1.141040 0.000751 0.003330 0.032130 0.032311 -0.029814 -0.038490 -0.053053 0.020158 -0.048618 -0.085429 0.039565 0.045864 9.790410 7.741913 3.909186 -2.065378 12.010092 -3.838281 9.619224 0.000002 230 O 0.717805 10.758907 5.162270 -0.569353 38.868262 0.57550231E+03 0.14096522E+05 9.191702 7.469427 0.166680 2.098579 0.996722 28.075940 74.915363 0.687832 0.363546 -1.133458 -0.001434 -0.003383 -0.028090 0.028330 -0.045484 0.032049 0.055627 0.046272 -0.012812 -0.094533 0.041189 0.053344 10.599275 8.964759 4.359294 3.000872 11.896944 3.826462 10.936121 0.000001 231 O 10.234886 5.267055 3.032378 -0.557007 37.716325 0.57854573E+03 0.14197059E+05 9.022758 7.501977 0.148830 2.099640 0.995653 27.928747 74.716206 0.684227 0.364792 -1.131907 -0.003757 0.001957 0.029633 0.029934 -0.029486 0.038904 0.041987 0.005352 -0.036350 -0.075357 0.035644 0.039713 10.467275 11.064508 4.050418 2.621934 10.091538 3.456242 10.245779 0.000001 232 O 10.341210 5.250464 5.263996 -0.572088 38.651719 0.60421524E+03 0.14979184E+05 9.147937 7.665461 0.194586 2.107485 0.996248 28.253826 75.814339 0.677475 0.364684 -1.132715 0.000416 0.001414 -0.025257 0.025300 -0.043048 -0.038652 -0.046220 -0.012996 -0.003664 -0.085320 0.034465 0.050855 10.320029 10.456915 3.448442 -2.846405 9.554290 -3.158343 10.948881 0.000001 233 O 9.764635 2.537585 5.759577 -0.555009 35.779156 0.54808910E+03 0.13265768E+05 8.682177 7.278403 0.238963 2.127991 0.996735 27.753781 73.678964 0.698188 0.362453 -1.134010 -0.004009 0.008053 -0.029437 0.030780 0.026769 -0.037410 0.055610 0.016580 -0.022450 -0.083399 0.031563 0.051836 9.920683 8.001697 -3.035368 -1.804611 11.514485 4.056584 10.245866 0.000000 234 O 9.688548 2.454394 3.533647 -0.561929 39.430679 0.61777203E+03 0.15402530E+05 9.276018 7.766255 0.135250 2.091144 0.996133 28.166591 75.828442 0.670990 0.366122 -1.131449 0.002766 0.000976 0.025317 0.025486 0.042664 0.032029 -0.048084 0.043727 -0.011038 -0.086406 0.036360 0.050046 10.505300 9.478285 -3.517963 3.022460 10.878828 -3.518253 11.158787 -0.000000 235 O 0.069160 13.573554 3.476091 -0.564427 36.138663 0.54788083E+03 0.13266223E+05 8.752818 7.287866 0.190694 2.106280 0.997383 27.953957 74.349361 0.695823 0.363535 -1.132588 -0.010236 -0.012340 0.026739 0.031177 0.051118 -0.044826 0.041967 0.000638 -0.014598 -0.091946 0.038170 0.053776 9.986841 10.012885 -3.994410 -3.509689 9.435023 2.847698 10.512614 -0.000000 236 O 0.097715 13.514460 5.695663 -0.556672 34.446481 0.51403971E+03 0.12227768E+05 8.406908 6.984271 0.272680 2.132742 0.998280 27.576502 72.267458 0.723567 0.355858 -1.140717 -0.001047 -0.007456 -0.032968 0.033817 0.030525 0.050784 -0.040198 -0.004507 -0.050723 -0.084252 0.037398 0.046854 9.734354 9.958072 -4.447864 2.782082 9.964156 -3.407817 9.280834 0.000000 237 O 7.501899 5.766962 2.939352 -0.553686 34.688238 0.51177522E+03 0.12155747E+05 8.449211 6.969997 0.343533 2.159461 0.998161 27.449036 71.788592 0.724413 0.355973 -1.141068 0.001051 -0.003672 0.030805 0.031041 0.030222 -0.038325 0.052686 0.019362 -0.051537 -0.085381 0.040323 0.045058 9.795746 7.746938 -3.912218 -2.066533 12.016685 3.839795 9.623615 0.000002 238 O 7.599455 5.843844 5.162270 -0.570069 38.887883 0.57585930E+03 0.14107448E+05 9.194615 7.471631 0.165267 2.097918 0.996756 28.085774 74.947302 0.687746 0.363535 -1.133467 -0.000875 0.003007 -0.027668 0.027845 0.045554 0.031442 -0.055274 0.046185 -0.013726 -0.093980 0.040376 0.053604 10.602753 8.966696 -4.360708 3.002205 11.900953 -3.828670 10.940608 0.000001 239 O 3.353236 11.335674 3.032378 -0.555550 37.558597 0.57559668E+03 0.14104228E+05 8.991051 7.477477 0.163133 2.104627 0.995888 27.876253 74.479805 0.686202 0.364270 -1.132507 -0.003271 -0.001796 0.030534 0.030761 0.029195 0.039420 -0.042358 0.005714 -0.034452 -0.075715 0.035024 0.040691 10.427897 11.018176 -4.029555 2.612674 10.051915 -3.443306 10.213600 0.000001 240 O 3.459560 11.352288 5.263996 -0.572459 38.720109 0.60546505E+03 0.15019355E+05 9.162085 7.676012 0.187228 2.105054 0.996155 28.274295 75.916103 0.676597 0.364933 -1.132413 0.000888 -0.001932 -0.025289 0.025378 0.043285 -0.038763 0.046351 -0.013147 -0.004716 -0.085642 0.034532 0.051110 10.337696 10.477320 -3.457961 -2.851672 9.572640 3.164376 10.963127 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000120 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= 151264 The rms potential error without charges in kcal/mol is= 3.99663 The rms potential error with partial charges in kcal/mol is= 1.21916 The RRMSE value at monopole order= 0.30505 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20985 The RRMSE value at monopole order with cloud penetration is= 0.30272 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44291 The RRMSE value at dipole order= 0.11082 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42732 The RRMSE value at dipole order with cloud penetration= 0.10692 ****************************************************** 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.