156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.746400 0.000000 0.000000 }, { -3.373271 13.068873 0.000000 }, { 0.000000 -6.862065 24.064239 }] Zn 5.974265 1.464781 0.823960 0.847246 Zn 2.601013 8.173060 11.208160 0.846697 Zn -2.601136 4.742027 23.240279 0.847246 Zn 0.772116 -1.966252 12.856079 0.846697 H 2.207407 1.629764 4.074076 0.114099 H 3.421759 1.036727 5.924616 0.111769 H 0.149762 -0.588906 7.546545 0.108255 H 5.675062 0.068527 5.717663 0.114334 H 4.123381 1.135870 8.097616 0.115217 H 5.492228 0.241408 9.721953 0.106016 H 3.006196 -2.866516 10.116606 0.120343 H 1.622507 -1.958267 8.535586 0.113010 H 5.577228 -2.832451 23.453007 0.095700 H 4.066025 -1.136104 23.260493 0.126238 H 1.688601 3.759653 1.747064 0.136622 H 3.259846 2.119799 1.869791 0.105452 H 0.928271 5.920980 0.950537 0.116211 H -1.165834 8.008077 7.958044 0.113046 H 0.048518 8.601114 6.107504 0.110524 H 3.522908 10.226747 4.485574 0.108717 H 2.301810 9.569314 6.314456 0.113034 H 0.750147 8.501970 3.934503 0.115258 H 2.118990 9.396433 2.310167 0.107440 H 3.006196 -0.564517 1.915513 0.118939 H -1.750759 11.596108 3.496534 0.113228 H 2.203999 5.608227 12.643351 0.097541 H 0.692814 3.911880 12.835865 0.125359 H -1.684624 5.878188 10.285056 0.135701 H -0.113396 7.518042 10.162328 0.104799 H 4.301467 3.716860 11.081582 0.116989 H 1.165722 4.577044 19.990163 0.114099 H -0.048630 5.170081 18.139623 0.111768 H 3.223367 6.795714 16.517694 0.108255 H -2.301933 6.138281 18.346576 0.114334 H -0.750252 5.070938 15.966623 0.115217 H -2.119099 5.965400 14.342286 0.106016 H 3.740204 -3.995549 13.947633 0.120343 H 1.750622 8.165075 15.528653 0.113010 H -2.204099 9.039259 0.611232 0.095700 H -0.692896 7.342912 0.803746 0.126239 H 1.684528 2.447155 22.317175 0.136622 H 0.113283 4.087009 22.194448 0.105452 H 2.444858 0.285828 23.113702 0.116206 H 4.538963 -1.801269 16.106195 0.113046 H 3.324611 -2.394306 17.956735 0.110524 H -0.149779 -4.019939 19.578665 0.108717 H 1.071319 -3.362506 17.749783 0.113034 H 2.622982 -2.295162 20.129736 0.115258 H 1.254139 -3.189625 21.754072 0.107440 H 3.740204 -6.297548 22.148726 0.118939 H 5.123888 -5.389300 20.567705 0.113228 H 1.169130 0.598581 11.420888 0.097540 H 2.680315 2.294928 11.228374 0.125360 H 5.057753 0.328620 13.779183 0.135701 H 3.486525 -1.311234 13.901911 0.104799 H -0.928338 2.489948 12.982657 0.116984 C 0.444576 0.900399 4.687714 -0.025748 C 1.787108 1.185291 4.774826 -0.099424 C 2.518418 0.820745 5.882744 -0.141542 C 1.936205 0.137779 6.937720 0.065416 C 0.572085 -0.137318 6.851089 -0.147185 C -0.159225 0.248981 5.748465 -0.111391 C -0.340030 1.207597 3.443593 0.570625 C 2.754544 -0.348695 8.083659 0.086743 C 3.904127 0.320622 8.487216 -0.162453 C 4.725165 -0.215875 9.463021 -0.106331 C 4.418210 -1.428385 10.061499 -0.052895 C 3.240967 -2.066581 9.704626 -0.075227 C 2.419254 -1.527980 8.747110 -0.133788 C 5.350564 -2.054787 11.031769 0.607675 C 4.786549 -2.878606 23.939346 0.090396 C 3.883876 -1.857141 23.819265 -0.196315 C 2.697183 4.962665 0.468771 0.164193 C 2.478605 3.840326 1.264335 -0.179480 C 3.425804 2.860661 1.333159 0.118214 C 1.667677 6.008661 0.394654 -0.126350 C 3.817729 8.737441 7.344406 -0.028619 C -1.586136 8.452549 7.257293 -0.098925 C -0.854826 8.817095 6.149376 -0.137466 C -1.437043 9.500062 5.094399 0.065467 C -2.801166 9.775158 5.181031 -0.149017 C 3.213924 9.388860 6.283654 -0.108368 C 3.033122 8.430243 8.588527 0.571237 C -0.618705 9.986535 3.948460 0.084670 C 0.530886 9.317218 3.544903 -0.160208 C 1.351921 9.853716 2.569098 -0.110157 C 1.044954 11.066226 1.970621 -0.050071 C -0.132297 11.704421 2.327493 -0.073739 C -0.954007 11.165820 3.285009 -0.133552 C 1.977305 11.692627 1.000350 0.602890 C 1.413321 5.654381 12.157013 0.089066 C 0.510658 4.632917 12.277093 -0.195440 C -0.676033 4.675176 11.563348 0.163522 C -0.894621 5.797515 10.767784 -0.177183 C 0.052569 6.777180 10.698961 0.118609 C -1.705528 3.629180 11.637466 -0.127431 C 2.928553 5.306409 19.376525 -0.025748 C 1.586021 5.021517 19.289413 -0.099424 C 0.854711 5.386063 18.181495 -0.141541 C 1.436924 6.069029 17.126519 0.065416 C 2.801044 6.344126 17.213150 -0.147185 C 3.532354 5.957827 18.315774 -0.111391 C 3.713159 4.999211 20.620646 0.570625 C 0.618585 6.555503 15.980580 0.086743 C -0.530998 5.886186 15.577023 -0.162453 C -1.352036 6.422683 14.601218 -0.106331 C -1.045081 7.635193 14.002740 -0.052895 C 0.132162 8.273389 14.359613 -0.075227 C 0.953875 7.734788 15.317129 -0.133788 C -1.977435 8.261595 13.032470 0.607675 C -1.413420 9.085414 0.124893 0.090396 C -0.510747 8.063949 0.244974 -0.196314 C 0.675946 1.244143 23.595468 0.164185 C 0.894524 2.366482 22.799904 -0.179481 C -0.052675 3.346147 22.731080 0.118215 C 1.705452 0.198147 23.669585 -0.126270 C -0.444600 -2.530633 16.719833 -0.028619 C 4.959265 -2.245741 16.806946 -0.098925 C 4.227955 -2.610287 17.914863 -0.137466 C 4.810172 -3.293254 18.969840 0.065467 C 6.174295 -3.568350 18.883208 -0.149017 C 0.159205 -3.182052 17.780585 -0.108368 C 0.340007 -2.223435 15.475712 0.571237 C 3.991834 -3.779727 20.115779 0.084670 C 2.842243 -3.110410 20.519336 -0.160208 C 2.021208 -3.646908 21.495141 -0.110157 C 2.328175 -4.859418 22.093618 -0.050071 C 3.505426 -5.497613 21.736746 -0.073739 C 4.327136 -4.959012 20.779230 -0.133552 C 1.395824 -5.485819 23.063889 0.602891 C 1.959808 0.552427 11.907226 0.089066 C 2.862471 1.573891 11.787146 -0.195439 C 4.049162 1.531632 12.500891 0.163514 C 4.267750 0.409293 13.296455 -0.177184 C 3.320560 -0.570372 13.365278 0.118610 C 5.078657 2.577628 12.426773 -0.127352 N 4.580789 2.919169 0.664173 -0.219429 N 1.207551 6.718671 11.367947 -0.219899 N -1.207660 3.287639 23.400066 -0.219429 N 2.165578 -0.511863 12.696292 -0.219899 O 0.355524 1.423499 2.392226 -0.578299 O 5.179199 1.221316 3.467897 -0.559813 O 5.071943 -3.191088 11.504150 -0.562342 O -0.363641 -1.398033 11.350139 -0.555956 O 3.728676 8.214342 9.639894 -0.577474 O 1.805952 8.416525 8.564222 -0.560244 O 1.698673 12.828928 0.527969 -0.561763 O 3.009508 11.035873 0.681981 -0.553050 O 3.017605 4.783309 21.672013 -0.578299 O -1.806070 4.985492 20.596342 -0.559813 O -1.698814 9.397896 12.560089 -0.562342 O 3.736770 7.604841 12.714100 -0.555956 O -0.355547 -2.007534 14.424345 -0.577474 O 1.567177 -2.209717 15.500017 -0.560244 O 1.674456 -6.622120 23.536270 -0.561763 O 0.363621 -4.829065 23.382258 -0.553050 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 5.974265 1.464781 0.823960 0.847246 91.002163 0.19679250E+04 0.63544579E+05 16.684176 14.618421 0.227542 1.924885 0.998593 47.387900 131.176849 0.465814 0.407215 -1.136513 0.027731 -0.059235 -0.016916 0.067557 0.066544 0.011709 -0.024672 0.044497 0.041301 -0.084411 0.020592 0.063819 19.047499 18.533864 -2.241472 0.781201 18.734922 -2.416147 19.873711 -0.000001 2 Zn 2.601013 8.173060 11.208160 0.846697 90.931089 0.19655429E+04 0.63442958E+05 16.669434 14.604082 0.230668 1.926146 0.998510 47.370965 131.067411 0.466346 0.406909 -1.136825 0.027444 0.059212 0.018231 0.067762 -0.066291 -0.010851 -0.024260 0.044924 0.040410 -0.083718 0.019840 0.063878 19.032375 18.517923 2.240437 -0.781542 18.719562 -2.417368 19.859640 -0.000001 3 Zn -2.601136 4.742027 23.240279 0.847246 91.002164 0.19679250E+04 0.63544580E+05 16.684176 14.618421 0.227543 1.924885 0.998593 47.387899 131.176848 0.465814 0.407215 -1.136513 -0.027731 0.059235 0.016916 0.067558 0.066544 0.011709 -0.024672 0.044497 0.041301 -0.084411 0.020592 0.063819 19.047499 18.533866 -2.241473 0.781202 18.734922 -2.416148 19.873710 -0.000001 4 Zn 0.772116 -1.966252 12.856079 0.846697 90.931091 0.19655429E+04 0.63442959E+05 16.669435 14.604082 0.230668 1.926146 0.998510 47.370964 131.067412 0.466346 0.406909 -1.136825 -0.027444 -0.059212 -0.018231 0.067762 -0.066291 -0.010851 -0.024260 0.044924 0.040411 -0.083718 0.019840 0.063878 19.032377 18.517926 2.240438 -0.781543 18.719563 -2.417369 19.859641 -0.000001 5 H 2.207407 1.629764 4.074076 0.114099 1.082686 0.76620066E+01 0.74833253E+02 1.779454 1.646265 -0.995937 2.410365 0.997187 3.556174 10.114701 0.472787 1.326441 -0.698650 0.020454 0.015718 -0.028717 0.038602 0.007159 -0.003926 -0.009638 0.008954 0.003376 -0.012920 -0.000980 0.013900 1.842729 1.689602 0.190684 -0.271806 1.642355 -0.454326 2.196229 0.000001 6 H 3.421759 1.036727 5.924616 0.111769 1.157902 0.84939390E+01 0.84489298E+02 1.801568 1.688147 -1.203032 2.306724 0.995345 3.591942 10.061197 0.489408 1.258180 -0.713259 0.033683 0.008713 -0.002966 0.034918 0.006604 0.004259 -0.007527 0.011599 -0.005033 -0.013989 0.004278 0.009711 1.842043 2.477180 0.151671 0.115315 1.405570 -0.047291 1.643380 0.000001 7 H 0.149762 -0.588906 7.546545 0.108255 0.975360 0.70996001E+01 0.68428913E+02 1.684740 1.604036 -1.179382 2.316787 0.995008 3.703987 10.666775 0.467600 1.359019 -0.690390 -0.017183 -0.019233 0.024857 0.035820 0.006555 0.001150 -0.009940 0.012541 0.014032 -0.015950 0.005141 0.010809 1.713730 1.699403 0.110499 -0.280064 1.468634 -0.316665 1.973153 0.000000 8 H 5.675062 0.068527 5.717663 0.114334 1.004681 0.72042402E+01 0.69374990E+02 1.696679 1.599000 -1.030496 2.389808 0.997411 3.556518 10.086185 0.477916 1.330883 -0.697181 -0.036176 -0.010260 -0.001671 0.037640 0.008972 -0.001241 -0.005159 0.014983 -0.011437 -0.012000 -0.002228 0.014227 1.737168 2.398940 0.090160 0.038013 1.324157 -0.043196 1.488407 -0.000001 9 H 4.123381 1.135870 8.097616 0.115217 1.123257 0.84682880E+01 0.83308540E+02 1.709908 1.646744 -0.877657 2.461440 0.999057 3.324412 8.954345 0.518471 1.200847 -0.729090 0.010904 0.031425 -0.015155 0.036553 0.008533 0.007957 -0.007927 -0.009410 -0.022532 -0.017791 0.003796 0.013995 1.707572 1.497708 0.142891 -0.002905 1.932948 -0.263616 1.692061 0.000003 10 H 5.492228 0.241408 9.721953 0.106016 1.125287 0.84271047E+01 0.83954889E+02 1.797670 1.705822 -1.011215 2.392876 0.997701 3.602508 10.215730 0.474808 1.294852 -0.705660 0.031931 0.019402 0.007421 0.038094 0.012012 0.005198 -0.005401 -0.000894 -0.028449 -0.015954 -0.000812 0.016765 1.840948 2.180734 0.319728 0.265832 1.670114 0.137007 1.671997 0.000001 11 H 3.006196 -2.866516 10.116606 0.120343 0.888562 0.63198012E+01 0.59570270E+02 1.629424 1.549372 -1.209193 2.316986 0.994551 3.656448 10.647048 0.456185 1.424423 -0.677701 -0.011664 -0.034645 0.014898 0.039475 0.007747 0.001770 -0.006366 -0.009760 -0.014522 -0.010931 -0.001981 0.012912 1.672860 1.477563 0.162907 -0.055661 1.946227 -0.355958 1.594792 -0.000001 12 H 1.622507 -1.958267 8.535586 0.113010 0.931568 0.67698969E+01 0.64817190E+02 1.667963 1.593099 -1.213103 2.305827 0.994548 3.734056 10.901729 0.455054 1.405837 -0.681008 -0.030331 -0.017866 -0.005391 0.035612 0.006667 0.003922 -0.009654 0.010151 -0.011971 -0.015658 0.005209 0.010449 1.698194 2.024458 0.292040 0.264015 1.557025 0.055240 1.513100 -0.000001 13 H 5.577228 -2.832451 23.453007 0.095700 1.104687 0.78826434E+01 0.77355444E+02 1.786935 1.656619 -0.974181 2.413059 0.998098 3.580913 10.131654 0.478060 1.305583 -0.703066 0.037068 0.003913 -0.030111 0.047917 0.002169 -0.010963 -0.014115 0.002815 -0.001295 -0.017251 -0.001525 0.018776 1.847834 2.377059 -0.100251 -0.433770 1.538461 0.046461 1.627982 0.000001 14 H 4.066025 -1.136104 23.260493 0.126238 1.089013 0.81287245E+01 0.79739537E+02 1.721661 1.649164 -0.971248 2.427922 0.998094 3.371707 9.289718 0.497644 1.254690 -0.715844 0.005835 0.023748 -0.023866 0.034170 -0.004813 -0.011520 -0.011667 0.002102 -0.005908 -0.019349 0.005772 0.013577 1.738293 1.549813 0.022528 -0.052287 2.124853 -0.285798 1.540215 0.000002 15 H 1.688601 3.759653 1.747064 0.136622 1.069881 0.78162843E+01 0.75996266E+02 1.707027 1.621586 -1.042535 2.399781 0.997774 3.323186 9.142638 0.499348 1.261569 -0.714215 -0.030212 -0.003765 0.018544 0.035648 -0.008125 -0.009385 -0.002973 0.008604 -0.005218 -0.013691 0.000278 0.013412 1.725897 1.994604 0.055502 -0.346918 1.583271 -0.130088 1.599816 0.000002 16 H 3.259846 2.119799 1.869791 0.105452 0.987446 0.67167406E+01 0.63987338E+02 1.720514 1.573763 -1.099901 2.362684 0.996506 3.647497 10.517726 0.464964 1.382775 -0.685906 -0.013520 -0.038585 0.028203 0.049669 0.001672 -0.009807 -0.008898 -0.014076 -0.002903 -0.014802 -0.000603 0.015405 1.814578 1.487943 0.044835 -0.068786 2.167202 -0.583136 1.788589 -0.000001 17 H 0.928271 5.920980 0.950537 0.116211 1.045856 0.79092763E+01 0.76814689E+02 1.656506 1.608242 -0.879749 2.467477 0.998981 3.330472 9.036574 0.514282 1.226302 -0.722230 -0.027856 0.000286 0.021463 0.035167 -0.003502 -0.009251 -0.005839 0.000905 0.003577 -0.012530 0.002334 0.010197 1.666119 1.865363 -0.137610 -0.251607 1.645954 -0.036059 1.487038 0.000002 18 H -1.165834 8.008077 7.958044 0.113046 1.080520 0.76436881E+01 0.74594656E+02 1.775773 1.643391 -0.985827 2.414578 0.997359 3.551945 10.091993 0.473687 1.324982 -0.698983 0.020977 -0.015929 0.029261 0.039369 -0.006940 0.003959 -0.009657 0.008576 0.002699 -0.012702 -0.001071 0.013773 1.838644 1.686289 -0.189819 0.270492 1.639035 -0.452355 2.190608 0.000001 19 H 0.048518 8.601114 6.107504 0.110524 1.166617 0.85698870E+01 0.85432759E+02 1.810201 1.695282 -1.203188 2.305154 0.995221 3.605115 10.108486 0.488559 1.257593 -0.713358 0.034152 -0.008643 0.002404 0.035310 -0.006810 -0.003989 -0.007662 0.011388 -0.005127 -0.014057 0.004307 0.009750 1.851248 2.492656 -0.153279 -0.116355 1.410877 -0.047537 1.650211 0.000001 20 H 3.522908 10.226747 4.485574 0.108717 0.974195 0.70897240E+01 0.68309790E+02 1.683434 1.602963 -1.176816 2.318409 0.994999 3.701107 10.656535 0.467739 1.359092 -0.690383 -0.017185 0.019089 -0.024216 0.035301 -0.006610 -0.001267 -0.010013 0.012597 0.014499 -0.016115 0.005233 0.010882 1.712341 1.698163 -0.110294 0.279538 1.467580 -0.316033 1.971280 0.000000 21 H 2.301810 9.569314 6.314456 0.113034 1.007636 0.72269698E+01 0.69623764E+02 1.697345 1.599434 -1.026249 2.390976 0.997523 3.559165 10.084059 0.478958 1.327418 -0.697885 -0.036679 0.010336 0.001268 0.038129 -0.009068 0.001085 -0.005089 0.015380 -0.010167 -0.012240 -0.001924 0.014164 1.737960 2.400691 -0.090279 -0.038024 1.324442 -0.043187 1.488747 -0.000000 22 H 0.750147 8.501970 3.934503 0.115258 1.128149 0.85145132E+01 0.83887254E+02 1.715691 1.651870 -0.881779 2.458934 0.999001 3.330755 8.981524 0.517305 1.201775 -0.728864 0.010843 -0.030966 0.014784 0.035986 -0.008798 -0.007854 -0.008142 -0.009746 -0.022944 -0.018018 0.003575 0.014442 1.713408 1.502074 -0.143899 0.003019 1.940488 -0.265472 1.697663 0.000003 23 H 2.118990 9.396433 2.310167 0.107440 1.122780 0.84049550E+01 0.83672550E+02 1.794262 1.703006 -1.012074 2.393421 0.997703 3.597293 10.194559 0.475478 1.293982 -0.705834 0.031405 -0.019258 -0.006668 0.037438 -0.012019 -0.005443 -0.005054 -0.000662 -0.027929 -0.015829 -0.000851 0.016680 1.837283 2.175621 -0.318246 -0.264739 1.667057 0.136393 1.669170 0.000001 24 H 3.006196 -0.564517 1.915513 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2.363477 0.099423 0.430112 1.531966 0.046153 1.620652 0.000001 27 H 0.692814 3.911880 12.835865 0.125359 1.091329 0.81477226E+01 0.79954235E+02 1.722270 1.649614 -0.973294 2.426179 0.998080 3.374823 9.292992 0.498357 1.252449 -0.716328 0.005674 -0.023952 0.023917 0.034321 0.004709 0.011514 -0.012016 0.002749 -0.005386 -0.019534 0.005612 0.013921 1.738944 1.550138 -0.022682 0.052373 2.125871 -0.286196 1.540822 0.000002 28 H -1.684624 5.878188 10.285056 0.135701 1.070228 0.78169663E+01 0.75980099E+02 1.704871 1.619643 -1.035891 2.402003 0.997869 3.323675 9.133006 0.500740 1.258438 -0.714888 -0.030573 0.003752 -0.018675 0.036022 0.008315 0.009446 -0.002995 0.008118 -0.006539 -0.013866 0.000362 0.013504 1.723659 1.991870 -0.055437 0.346314 1.581223 -0.129806 1.597883 0.000002 29 H -0.113396 7.518042 10.162328 0.104799 0.990342 0.67379516E+01 0.64206947E+02 1.720014 1.573275 -1.084274 2.368102 0.996679 3.647262 10.500806 0.466594 1.377567 -0.686907 -0.014122 0.038805 -0.028078 0.049936 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1.123260 0.84683182E+01 0.83308927E+02 1.709912 1.646748 -0.877658 2.461439 0.999057 3.324416 8.954366 0.518470 1.200849 -0.729090 -0.010904 -0.031425 0.015155 0.036553 0.008533 0.007956 -0.007927 -0.009410 -0.022532 -0.017791 0.003796 0.013995 1.707577 1.497712 0.142891 -0.002905 1.932954 -0.263617 1.692065 0.000003 36 H -2.119099 5.965400 14.342286 0.106016 1.125286 0.84271000E+01 0.83954840E+02 1.797671 1.705822 -1.011212 2.392878 0.997701 3.602506 10.215728 0.474808 1.294853 -0.705659 -0.031931 -0.019402 -0.007421 0.038094 0.012012 0.005198 -0.005401 -0.000894 -0.028449 -0.015954 -0.000812 0.016765 1.840949 2.180734 0.319728 0.265832 1.670114 0.137007 1.671998 0.000001 37 H 3.740204 -3.995549 13.947633 0.120343 0.888562 0.63198004E+01 0.59570262E+02 1.629425 1.549372 -1.209194 2.316986 0.994551 3.656448 10.647049 0.456185 1.424424 -0.677701 0.011664 0.034645 -0.014898 0.039475 0.007747 0.001770 -0.006366 -0.009760 -0.014522 -0.010931 -0.001981 0.012912 1.672860 1.477563 0.162907 -0.055661 1.946227 -0.355958 1.594792 -0.000001 38 H 1.750622 8.165075 15.528653 0.113010 0.931568 0.67698912E+01 0.64817128E+02 1.667963 1.593099 -1.213103 2.305827 0.994548 3.734055 10.901729 0.455054 1.405838 -0.681007 0.030331 0.017866 0.005391 0.035612 0.006667 0.003922 -0.009654 0.010151 -0.011971 -0.015658 0.005209 0.010449 1.698194 2.024458 0.292040 0.264015 1.557025 0.055240 1.513100 -0.000001 39 H -2.204099 9.039259 0.611232 0.095700 1.104691 0.78826835E+01 0.77355952E+02 1.786941 1.656624 -0.974189 2.413055 0.998098 3.580923 10.131697 0.478059 1.305584 -0.703066 -0.037068 -0.003913 0.030111 0.047917 0.002169 -0.010963 -0.014115 0.002815 -0.001294 -0.017251 -0.001525 0.018776 1.847841 2.377068 -0.100252 -0.433772 1.538467 0.046461 1.627987 0.000001 40 H -0.692896 7.342912 0.803746 0.126239 1.089009 0.81286786E+01 0.79738972E+02 1.721656 1.649159 -0.971243 2.427925 0.998094 3.371699 9.289688 0.497644 1.254690 -0.715844 -0.005835 -0.023748 0.023866 0.034170 -0.004813 -0.011520 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0.70897232E+01 0.68309783E+02 1.683434 1.602963 -1.176816 2.318409 0.994999 3.701107 10.656536 0.467739 1.359092 -0.690382 0.017185 -0.019089 0.024216 0.035301 -0.006610 -0.001267 -0.010013 0.012597 0.014499 -0.016115 0.005233 0.010882 1.712341 1.698163 -0.110294 0.279538 1.467580 -0.316033 1.971280 0.000000 47 H 1.071319 -3.362506 17.749783 0.113034 1.007635 0.72269679E+01 0.69623744E+02 1.697345 1.599434 -1.026249 2.390977 0.997523 3.559165 10.084060 0.478958 1.327418 -0.697885 0.036679 -0.010336 -0.001268 0.038129 -0.009068 0.001085 -0.005089 0.015380 -0.010167 -0.012240 -0.001924 0.014164 1.737960 2.400692 -0.090279 -0.038024 1.324442 -0.043187 1.488747 -0.000001 48 H 2.622982 -2.295162 20.129736 0.115258 1.128152 0.85145462E+01 0.83887675E+02 1.715696 1.651875 -0.881780 2.458933 0.999001 3.330760 8.981548 0.517304 1.201777 -0.728863 -0.010843 0.030966 -0.014784 0.035986 -0.008798 -0.007854 -0.008142 -0.009746 -0.022944 -0.018018 0.003575 0.014442 1.713413 1.502078 -0.143900 0.003019 1.940493 -0.265473 1.697668 0.000003 49 H 1.254139 -3.189625 21.754072 0.107440 1.122779 0.84049533E+01 0.83672538E+02 1.794263 1.703006 -1.012070 2.393423 0.997703 3.597292 10.194560 0.475477 1.293983 -0.705834 -0.031405 0.019258 0.006668 0.037438 -0.012019 -0.005443 -0.005054 -0.000662 -0.027929 -0.015829 -0.000851 0.016680 1.837283 2.175622 -0.318246 -0.264740 1.667058 0.136393 1.669170 0.000001 50 H 3.740204 -6.297548 22.148726 0.118939 0.893169 0.63541258E+01 0.59913419E+02 1.627901 1.547928 -1.180863 2.327553 0.994914 3.653301 10.603998 0.459368 1.414090 -0.679633 0.011773 -0.035432 0.014670 0.040115 -0.008161 -0.001782 -0.006631 -0.009830 -0.013481 -0.011299 -0.001920 0.013220 1.671268 1.476140 -0.162755 0.055661 1.944410 -0.355522 1.593254 -0.000001 51 H 5.123888 -5.389300 20.567705 0.113228 0.930867 0.67594501E+01 0.64647841E+02 1.662456 1.588220 -1.189335 2.315471 0.994852 3.722181 10.836936 0.457638 1.399398 -0.682257 0.030208 -0.017575 -0.005944 0.035450 -0.006819 -0.004040 -0.009668 0.010187 -0.011797 -0.015782 0.005241 0.010541 1.692419 2.016728 -0.290323 -0.262427 1.552146 0.054901 1.508382 -0.000001 52 H 1.169130 0.598581 11.420888 0.097540 1.097822 0.78229535E+01 0.76611193E+02 1.778464 1.649560 -0.970877 2.415262 0.998160 3.566358 10.074576 0.479499 1.304358 -0.703348 -0.036589 0.004143 -0.030021 0.047510 -0.002045 0.011093 -0.014223 0.002868 -0.000360 -0.017381 -0.001559 0.018939 1.838705 2.363487 0.099424 0.430114 1.531971 0.046153 1.620657 0.000001 53 H 2.680315 2.294928 11.228374 0.125360 1.091325 0.81476767E+01 0.79953669E+02 1.722265 1.649610 -0.973289 2.426182 0.998080 3.374815 9.292962 0.498358 1.252448 -0.716328 -0.005674 0.023952 -0.023917 0.034321 0.004710 0.011514 -0.012016 0.002748 -0.005387 -0.019534 0.005612 0.013921 1.738939 1.550135 -0.022681 0.052373 2.125865 -0.286195 1.540818 0.000002 54 H 5.057753 0.328620 13.779183 0.135701 1.070235 0.78170286E+01 0.75980873E+02 1.704879 1.619651 -1.035898 2.401999 0.997869 3.323687 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0.37900573E+03 0.85738116E+04 9.185079 6.561811 -0.137851 1.980341 0.999332 25.342894 70.493102 0.635543 0.426023 -1.062609 0.014169 0.009422 -0.010921 0.020219 0.011529 0.003191 -0.000905 -0.003364 -0.013505 -0.010843 -0.003167 0.014010 11.873987 12.021844 6.334980 0.743893 17.152373 -2.257898 6.447744 0.000001 134 C 4.267750 0.409293 13.296455 -0.177184 32.247617 0.42881727E+03 0.10070211E+05 8.896480 6.972056 0.055804 2.002706 0.998637 29.318402 84.878720 0.613563 0.425090 -1.056282 0.002833 -0.015989 -0.003061 0.016524 -0.004525 -0.001925 0.017908 0.023008 0.039763 -0.026604 0.004462 0.022142 10.335238 9.916752 3.166969 0.757531 14.147314 -3.068293 6.941648 0.000003 135 C 3.320560 -0.570372 13.365278 0.118610 26.559434 0.33680065E+03 0.74908906E+04 8.036409 6.338393 -0.137527 1.985525 0.998138 26.037801 74.819556 0.615643 0.447318 -1.036637 -0.026242 0.015530 -0.032502 0.044567 -0.038321 -0.013190 0.023186 -0.009200 0.077775 -0.052000 -0.000027 0.052026 9.183747 10.164679 2.711104 1.154617 10.653170 -2.444883 6.733393 -0.000001 136 C 5.078657 2.577628 12.426773 -0.127352 37.491718 0.41173767E+03 0.95327339E+04 9.790514 6.745694 0.248967 2.060855 0.999787 28.616527 81.180771 0.638330 0.414442 -1.067310 -0.013064 -0.020241 0.005227 0.024651 -0.010103 0.008766 0.019159 0.015175 0.031181 -0.029071 0.007413 0.021659 13.175843 11.664444 8.191538 -0.443884 21.292003 -2.882250 6.571082 0.000003 137 N 4.580789 2.919169 0.664173 -0.219429 34.220422 0.48967011E+03 0.11647424E+05 8.768829 7.135069 0.003195 2.037875 0.998070 27.257510 74.305941 0.660474 0.389874 -1.101582 -0.104280 0.103829 -0.018232 0.148281 0.057502 -0.033526 -0.007699 0.001660 0.077386 -0.073929 0.007125 0.066804 9.939990 11.215675 -2.603544 -1.376581 11.116980 -2.645129 7.487315 -0.000002 138 N 1.207551 6.718671 11.367947 -0.219899 34.265392 0.49044207E+03 0.11671581E+05 8.779554 7.143265 -0.003714 2.035735 0.998021 27.279027 74.408046 0.659671 0.390155 -1.101270 -0.103840 -0.103656 0.017533 0.147766 -0.057640 0.034287 -0.007811 0.002325 0.074826 -0.073841 0.006302 0.067539 9.953477 11.230763 2.612541 1.375142 11.134990 -2.648134 7.494677 -0.000002 139 N -1.207660 3.287639 23.400066 -0.219429 34.220428 0.48967016E+03 0.11647426E+05 8.768831 7.135071 0.003196 2.037875 0.998070 27.257510 74.305951 0.660474 0.389874 -1.101582 0.104280 -0.103829 0.018232 0.148281 0.057502 -0.033526 -0.007699 0.001660 0.077386 -0.073929 0.007125 0.066804 9.939994 11.215681 -2.603545 -1.376583 11.116985 -2.645131 7.487318 -0.000002 140 N 2.165578 -0.511863 12.696292 -0.219899 34.265397 0.49044209E+03 0.11671582E+05 8.779556 7.143266 -0.003714 2.035735 0.998021 27.279026 74.408052 0.659670 0.390155 -1.101270 0.103840 0.103656 -0.017533 0.147766 -0.057640 0.034287 -0.007811 0.002325 0.074826 -0.073841 0.006302 0.067539 9.953481 11.230768 2.612542 1.375144 11.134995 -2.648137 7.494679 -0.000002 141 O 0.355524 1.423499 2.392226 -0.578299 36.829581 0.56107848E+03 0.13603447E+05 8.704468 7.262807 0.557051 2.231808 0.996490 27.612752 72.381376 0.716579 0.352547 -1.146634 -0.016089 -0.011450 0.028280 0.034492 0.016509 -0.029091 0.000596 -0.027489 0.142209 -0.052467 -0.004242 0.056709 9.854014 8.092513 0.493694 -0.453949 5.944816 -2.354275 15.524714 -0.000003 142 O 5.179199 1.221316 3.467897 -0.559813 31.594895 0.48620875E+03 0.11383549E+05 7.839888 6.789638 0.807662 2.309818 0.996418 27.339408 70.625492 0.735783 0.355551 -1.143204 0.009196 -0.011533 0.006428 0.016091 -0.000470 -0.005157 0.027507 0.002339 -0.289150 -0.101643 0.048914 0.052729 8.485732 13.216832 -0.549116 0.973674 5.219524 -0.615568 7.020841 -0.000000 143 O 5.071943 -3.191088 11.504150 -0.562342 38.545218 0.61198302E+03 0.15196844E+05 9.037068 7.677724 0.127022 2.097696 0.993666 27.824976 74.350032 0.682865 0.361208 -1.137182 -0.015357 0.026850 0.006638 0.031636 -0.007166 -0.060583 -0.005891 -0.101535 -0.013902 -0.091556 0.037849 0.053707 10.027399 7.236747 -0.169017 -0.209863 15.210991 -2.896905 7.634458 -0.000005 144 O -0.363641 -1.398033 11.350139 -0.555956 39.737750 0.59372039E+03 0.14621871E+05 9.255072 7.545352 0.195051 2.121973 0.994711 27.593636 73.259966 0.691635 0.359591 -1.139254 -0.010183 -0.024907 -0.006493 0.027680 0.023399 0.007155 0.038157 0.071023 0.045275 -0.065450 0.016178 0.049271 10.614634 14.547378 2.587162 4.730675 7.822507 0.657065 9.474016 -0.000003 145 O 3.728676 8.214342 9.639894 -0.577474 36.848177 0.56138541E+03 0.13613537E+05 8.709961 7.266804 0.553045 2.230690 0.996361 27.614267 72.406062 0.716043 0.352742 -1.146409 -0.016336 0.011576 -0.028647 0.034951 -0.016686 0.029046 0.000159 -0.027148 0.143430 -0.052523 -0.004588 0.057112 9.860979 8.097103 -0.493172 0.452395 5.948509 -2.356732 15.537324 -0.000003 146 O 1.805952 8.416525 8.564222 -0.560244 31.578368 0.48586790E+03 0.11373380E+05 7.836420 6.786607 0.811115 2.311081 0.996429 27.334399 70.601818 0.736065 0.355483 -1.143278 0.008608 0.011966 -0.005933 0.015890 0.000850 0.005636 0.027797 0.000970 -0.289350 -0.101816 0.048169 0.053647 8.482035 13.211640 0.548578 -0.972966 5.217439 -0.615119 7.017025 0.000000 147 O 1.698673 12.828928 0.527969 -0.561763 38.542784 0.61190643E+03 0.15194958E+05 9.037092 7.677712 0.125329 2.097177 0.993666 27.826325 74.361533 0.682781 0.361252 -1.137110 -0.015216 -0.027005 -0.006382 0.031647 0.006441 0.060226 -0.005660 -0.098096 -0.009526 -0.090001 0.038776 0.051225 10.026990 7.236235 0.168487 0.210463 15.210829 -2.895791 7.633906 -0.000005 148 O 3.009508 11.035873 0.681981 -0.553050 39.618523 0.59153576E+03 0.14554222E+05 9.235772 7.530952 0.199505 2.123887 0.994685 27.549518 73.101067 0.692386 0.359542 -1.139326 -0.012615 0.025982 0.006642 0.029637 -0.023641 -0.007972 0.037682 0.073615 0.042190 -0.065790 0.015597 0.050193 10.590733 14.513379 -2.583306 -4.716165 7.807789 0.656566 9.451032 -0.000003 149 O 3.017605 4.783309 21.672013 -0.578299 36.829575 0.56107837E+03 0.13603444E+05 8.704467 7.262806 0.557052 2.231808 0.996490 27.612748 72.381361 0.716579 0.352547 -1.146634 0.016089 0.011450 -0.028280 0.034492 0.016509 -0.029091 0.000596 -0.027489 0.142209 -0.052467 -0.004242 0.056709 9.854013 8.092513 0.493695 -0.453951 5.944815 -2.354274 15.524710 -0.000003 150 O -1.806070 4.985492 20.596342 -0.559813 31.594890 0.48620868E+03 0.11383547E+05 7.839887 6.789637 0.807662 2.309818 0.996418 27.339408 70.625488 0.735783 0.355551 -1.143204 -0.009196 0.011533 -0.006428 0.016091 -0.000470 -0.005157 0.027507 0.002339 -0.289150 -0.101643 0.048914 0.052729 8.485730 13.216829 -0.549115 0.973673 5.219523 -0.615567 7.020839 -0.000000 151 O -1.698814 9.397896 12.560089 -0.562342 38.545223 0.61198310E+03 0.15196846E+05 9.037069 7.677725 0.127022 2.097696 0.993666 27.824978 74.350038 0.682865 0.361208 -1.137182 0.015357 -0.026850 -0.006638 0.031636 -0.007166 -0.060583 -0.005891 -0.101535 -0.013902 -0.091556 0.037849 0.053707 10.027399 7.236748 -0.169017 -0.209863 15.210992 -2.896905 7.634458 -0.000005 152 O 3.736770 7.604841 12.714100 -0.555956 39.737739 0.59372022E+03 0.14621865E+05 9.255069 7.545350 0.195053 2.121973 0.994711 27.593634 73.259951 0.691635 0.359590 -1.139255 0.010183 0.024907 0.006493 0.027680 0.023399 0.007155 0.038157 0.071023 0.045275 -0.065450 0.016178 0.049271 10.614629 14.547371 2.587160 4.730673 7.822504 0.657065 9.474013 -0.000003 153 O -0.355547 -2.007534 14.424345 -0.577474 36.848174 0.56138533E+03 0.13613535E+05 8.709961 7.266803 0.553046 2.230690 0.996361 27.614263 72.406050 0.716043 0.352742 -1.146409 0.016336 -0.011576 0.028647 0.034951 -0.016686 0.029047 0.000159 -0.027148 0.143430 -0.052523 -0.004588 0.057111 9.860979 8.097104 -0.493173 0.452396 5.948509 -2.356732 15.537323 -0.000003 154 O 1.567177 -2.209717 15.500017 -0.560244 31.578372 0.48586797E+03 0.11373382E+05 7.836420 6.786608 0.811115 2.311080 0.996429 27.334400 70.601822 0.736065 0.355483 -1.143278 -0.008608 -0.011967 0.005933 0.015890 0.000850 0.005636 0.027797 0.000970 -0.289350 -0.101816 0.048169 0.053647 8.482035 13.211641 0.548578 -0.972966 5.217439 -0.615119 7.017026 0.000000 155 O 1.674456 -6.622120 23.536270 -0.561763 38.542787 0.61190648E+03 0.15194960E+05 9.037093 7.677713 0.125329 2.097177 0.993666 27.826326 74.361537 0.682781 0.361252 -1.137110 0.015216 0.027005 0.006382 0.031647 0.006441 0.060226 -0.005660 -0.098096 -0.009526 -0.090001 0.038776 0.051225 10.026991 7.236235 0.168488 0.210463 15.210830 -2.895791 7.633907 -0.000005 156 O 0.363621 -4.829065 23.382258 -0.553050 39.618508 0.59153551E+03 0.14554214E+05 9.235769 7.530949 0.199507 2.123888 0.994685 27.549514 73.101047 0.692386 0.359542 -1.139326 0.012615 -0.025982 -0.006642 0.029637 -0.023641 -0.007972 0.037682 0.073614 0.042190 -0.065790 0.015597 0.050193 10.590729 14.513371 -2.583303 -4.716164 7.807786 0.656566 9.451029 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000008 The total net atomic charge of the unit cell is 0.000003 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= 72152 The rms potential error without charges in kcal/mol is= 4.37320 The rms potential error with partial charges in kcal/mol is= 0.39922 The RRMSE value at monopole order= 0.09129 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41144 The RRMSE value at monopole order with cloud penetration is= 0.09408 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27446 The RRMSE value at dipole order= 0.06276 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26888 The RRMSE value at dipole order with cloud penetration= 0.06148 ****************************************************** 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.