464 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 25.682000 0.000000 0.000000 }, { 12.841000 22.241264 0.000000 }, { 12.841009 7.413760 38.299994 }] Zn 14.631292 7.003922 0.266185 0.976762 Zn 11.590929 6.068232 0.266185 0.976082 Zn 12.300779 9.169109 0.266185 0.976770 Zn 11.590933 8.759280 18.883812 0.976771 Zn 12.300784 5.658403 18.883812 0.976762 Zn 14.631297 7.823590 18.883812 0.976084 Zn 36.732717 22.651102 38.033809 0.976761 Zn 39.773080 23.586792 38.033809 0.976084 Zn 39.063230 20.485915 38.033809 0.976745 Zn 39.773076 20.895744 19.416182 0.976750 Zn 39.063225 23.996621 19.416182 0.977009 Zn 36.732712 21.831434 19.416182 0.975965 Zn 25.682008 14.827514 35.980546 0.951674 Zn 12.841005 7.413758 21.469445 0.951674 Zn 25.682001 14.827510 2.319448 0.951682 Zn 38.523004 22.241266 16.830549 0.951701 H 24.672705 11.509117 33.317165 0.117732 H 24.259225 9.485162 32.340515 0.125364 H 23.301287 10.076780 36.798634 0.117601 H 25.565155 6.787297 34.753415 0.129641 H 34.955778 27.300415 33.822725 0.124744 H 35.461714 25.507769 35.167054 0.119602 H 38.967307 27.153623 35.982844 0.117233 H 21.642229 8.537684 31.984325 0.124598 H 22.903216 8.070618 35.821984 0.126514 H 37.101509 27.800843 31.651115 0.123779 H 36.364435 27.413845 29.502485 0.109550 H 20.971928 8.190720 29.812715 0.110401 H 23.312843 17.360794 33.317165 0.117777 H 21.766787 18.730856 32.340515 0.125409 H 22.758113 19.264647 36.798634 0.116760 H 18.777402 18.948820 34.753415 0.129455 H 44.687972 22.801007 33.822725 0.125110 H 42.882528 23.259177 35.167054 0.118260 H 42.555082 19.400318 35.982844 0.117795 H 22.254745 21.470979 31.984325 0.125741 H 21.219761 20.612467 35.821984 0.124953 H 44.048490 20.692535 31.651115 0.123856 H 44.081876 21.524358 29.502485 0.109538 H 22.289415 22.224958 29.812715 0.109868 H 29.060475 15.612631 33.317165 0.117803 H 31.020011 16.266524 32.340515 0.124352 H 30.986626 15.141116 36.798634 0.117041 H 32.703467 18.746425 34.753415 0.129466 H 35.925274 16.622384 33.822725 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34.292666 -0.189363 C 36.069222 26.203698 35.080880 -0.082929 C 38.136237 27.195436 35.578396 -0.090526 C 37.258812 26.149430 35.726617 -0.037453 C 23.006072 7.073542 32.054414 0.196593 C 22.031825 7.856657 31.491404 -0.188047 C 23.268414 8.763211 35.317573 -0.201353 C 23.578523 6.082471 31.296074 -0.193039 C 23.141544 5.861615 29.998853 -0.131804 C 22.162032 6.631163 29.422055 0.057197 C 21.624893 7.639359 30.184991 -0.133589 C 37.662662 24.971755 36.532066 0.606375 C 24.155085 17.249810 35.840368 0.611491 C 23.223085 18.156809 35.188885 -0.062532 C 22.893328 18.015354 33.829619 -0.077476 C 21.956834 18.832276 33.240182 -0.205401 C 22.561389 19.147213 35.895520 -0.075391 C 21.304254 19.788206 33.962903 0.211721 C 44.139405 19.820678 34.828100 -0.191768 C 44.779400 20.855786 34.189256 0.211889 C 44.279115 22.109749 34.292666 -0.192836 C 43.181466 22.385096 35.080880 -0.080743 C 43.006829 20.099139 35.578396 -0.091331 C 42.539673 21.382015 35.726617 -0.037056 C 20.304839 21.021928 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-0.132712 C 14.775497 9.524080 1.767928 0.604545 C 40.049927 24.663562 16.690371 0.610953 C 28.140927 3.329297 16.038888 -0.061080 C 28.470683 3.187842 14.679622 -0.078795 C 29.407177 4.004764 14.090185 -0.201612 C 28.802624 4.319701 16.745523 -0.076824 C 30.059757 4.960694 14.812906 0.209780 C 7.224607 4.993166 15.678103 -0.192997 C 32.266612 6.028274 15.039259 0.211835 C 32.766897 7.282237 15.142669 -0.191175 C 8.182546 7.557584 15.930883 -0.081648 C 8.357183 5.271627 16.428399 -0.088298 C 8.824339 6.554503 16.576620 -0.038017 C 31.059172 6.194416 12.904417 0.197147 C 29.893851 6.646581 12.341407 -0.190063 C 29.727047 5.122388 16.167576 -0.199358 C 6.521690 6.194194 12.146077 -0.190891 C 6.494467 6.683057 10.848856 -0.133549 C 31.020263 7.146564 10.272058 0.057834 C 29.878570 7.107642 11.034994 -0.132709 C 10.046160 6.793597 17.382069 0.604545 C 35.661772 22.352473 16.690371 0.610705 C 34.410288 22.706109 16.038888 -0.061236 C 34.367913 23.062414 14.679622 -0.078354 C 33.192191 23.464980 14.090185 -0.204111 C 33.221725 22.783953 16.745523 -0.077025 C 32.038042 23.552166 14.812906 0.210905 C 17.745495 3.760110 15.678103 -0.191517 C 30.010063 24.929568 15.039259 0.209093 C 28.673957 24.735846 15.142669 -0.189361 C 15.045675 3.307501 15.930883 -0.082926 C 16.938053 4.601720 16.428399 -0.090522 C 15.593472 4.364850 16.576620 -0.037448 C 30.469898 23.800823 12.904417 0.196593 C 30.660972 22.565543 12.341407 -0.188044 C 32.064366 23.183184 16.167576 -0.201350 C 17.056832 2.550852 12.146077 -0.193035 C 16.647075 2.282845 10.848856 -0.131802 C 29.664767 23.291053 10.272058 0.057197 C 30.269321 22.321779 11.034994 -0.133587 C 14.775501 5.303432 17.382069 0.606374 C 39.857312 19.707764 16.690371 0.611474 C 14.494796 18.447129 16.038888 -0.062509 C 14.207414 18.232278 14.679622 -0.077472 C 14.446642 17.012790 14.090185 -0.205381 C 15.021663 17.378881 16.745523 -0.075355 C 14.948212 15.969674 14.812906 0.211722 C 13.552909 13.487994 15.678103 -0.191765 C 14.769337 13.524692 15.039259 0.211870 C 15.605157 12.464451 15.142669 -0.192831 C 15.294790 11.376186 15.930883 -0.080734 C 13.227775 12.367924 16.428399 -0.091323 C 14.105200 11.321918 16.576620 -0.037052 C 15.516939 14.487146 12.904800 0.197704 C 16.491186 15.270409 12.341407 -0.192534 C 15.254598 16.176963 16.167576 -0.200092 C 14.944487 13.496223 12.146077 -0.193322 C 15.381466 13.275367 10.848856 -0.132060 C 16.360977 14.044915 10.272058 0.057410 C 16.898117 15.053111 11.034994 -0.130650 C 13.701351 10.144243 17.382069 0.604564 N 23.384368 7.255031 33.413681 -0.187917 N 20.272865 20.603570 33.413681 -0.187807 N 33.388791 16.623941 33.413681 -0.187684 N 20.272863 23.878966 24.036310 -0.187684 N 20.547789 5.617331 24.036310 -0.187704 N 36.225366 14.986241 24.036310 -0.187807 N 27.979641 22.399993 4.886313 -0.187918 N 31.091144 9.051454 4.886313 -0.187802 N 17.975218 13.031083 4.886313 -0.187684 N 31.091146 5.776058 14.263684 -0.187679 N 30.816220 24.037693 14.263684 -0.187911 N 15.138643 14.668783 14.263684 -0.187619 O 24.963426 13.177657 35.204971 -0.537836 O 23.903915 12.439915 37.037626 -0.587646 O 36.714611 24.168178 36.866425 -0.568281 O 38.852509 24.885904 36.913534 -0.542307 O 24.612481 16.274753 35.204971 -0.537665 O 24.503333 17.561188 37.037626 -0.588538 O 41.095960 22.843933 36.866425 -0.567536 O 40.648579 20.633596 36.913534 -0.541819 O 27.470118 15.030132 35.204971 -0.537715 O 28.638777 14.481440 37.037626 -0.588583 O 37.758456 19.711696 36.866425 -0.567527 O 36.067938 21.204307 36.913534 -0.542129 O 11.771478 5.966519 22.245020 -0.537716 O 11.662329 4.680084 20.412365 -0.588585 O 41.095956 21.638603 20.583566 -0.567535 O 40.648576 23.848940 20.536457 -0.542174 O 14.629114 7.211140 22.245020 -0.537831 O 15.797773 7.759832 20.412365 -0.587643 O 37.758452 24.770840 20.583566 -0.568331 O 36.067934 23.278229 20.536457 -0.542276 O 12.122423 9.063615 22.245020 -0.537666 O 11.062912 9.801357 20.412365 -0.588539 O 36.714607 20.314358 20.583566 -0.567503 O 38.852505 19.596632 20.536457 -0.541825 O 26.400583 16.477367 3.095023 -0.537843 O 27.460094 17.215109 1.262368 -0.587639 O 14.649398 5.486846 1.433569 -0.568279 O 12.511500 4.769120 1.386460 -0.542306 O 26.751528 13.380271 3.095023 -0.537585 O 26.860804 12.093762 1.261985 -0.588640 O 10.268049 6.811091 1.433569 -0.567528 O 10.715430 9.021428 1.386460 -0.541826 O 23.893891 14.624892 3.095023 -0.537724 O 22.725232 15.173584 1.262368 -0.588577 O 13.605553 9.943328 1.433569 -0.567538 O 15.296071 8.450717 1.386460 -0.542124 O 39.592531 23.688505 16.054974 -0.537607 O 39.701680 24.974792 17.888012 -0.588791 O 10.268053 8.016421 17.716428 -0.567535 O 10.715433 5.806084 17.763537 -0.542122 O 36.734895 22.443884 16.054974 -0.537665 O 35.566236 21.895044 17.888012 -0.587686 O 13.605557 4.884184 17.716428 -0.568278 O 15.296075 6.376795 17.763537 -0.542306 O 39.241586 20.591409 16.054974 -0.537596 O 40.301097 19.853519 17.888012 -0.588632 O 14.649402 9.340666 17.716428 -0.567528 O 12.511504 10.058392 17.763537 -0.541825 O 25.682009 14.827515 37.920058 -1.040158 O 12.841005 7.413757 19.529933 -1.040158 O 25.682000 14.827509 0.379936 -1.040158 O 38.523004 22.241267 18.770061 -1.040199 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 14.631292 7.003922 0.266185 0.976762 88.860024 0.16706369E+04 0.51926067E+05 16.622439 13.645598 0.045002 1.891983 0.998713 45.023075 123.398644 0.471486 0.417960 -1.125983 0.052715 -0.009016 0.012381 0.054895 -0.040968 0.044965 -0.004142 0.135166 -0.158889 -0.068446 -0.048693 0.117139 21.740599 18.746503 3.994427 -2.505244 23.693401 -4.062497 22.781893 -0.000000 2 Zn 11.590929 6.068232 0.266185 0.976082 88.967462 0.16733966E+04 0.52036211E+05 16.638382 13.659249 0.042135 1.890904 0.998700 45.055589 123.539182 0.471100 0.418106 -1.125822 -0.035241 -0.040933 0.012091 0.055350 0.077560 -0.025981 -0.037014 0.005124 -0.158613 -0.068504 -0.047260 0.115763 21.760669 19.013703 -4.139201 -2.264156 23.465787 4.204107 22.802518 -0.000001 3 Zn 12.300779 9.169109 0.266185 0.976770 88.752637 0.16681647E+04 0.51825401E+05 16.603615 13.630909 0.052953 1.894442 0.998643 44.999497 123.269667 0.472020 0.417678 -1.126273 -0.018850 0.050733 0.012597 0.055569 -0.037156 -0.019021 0.040916 -0.136837 -0.162336 -0.069204 -0.047263 0.116467 21.714394 25.882451 0.144529 4.763016 16.506011 -0.139292 22.754721 -0.000001 4 Zn 11.590933 8.759280 18.883812 0.976771 88.752513 0.16681632E+04 0.51825338E+05 16.603598 13.630903 0.052955 1.894442 0.998643 44.999466 123.269541 0.472020 0.417678 -1.126273 -0.034512 0.041691 -0.012598 0.055569 -0.077830 0.025924 -0.036932 0.004062 -0.162339 -0.069205 -0.047262 0.116467 21.714339 18.975237 4.132359 2.260799 23.413138 4.194493 22.754641 -0.000000 5 Zn 12.300784 5.658403 18.883812 0.976762 88.859952 0.16706369E+04 0.51926066E+05 16.622429 13.645598 0.045002 1.891983 0.998713 45.023075 123.398637 0.471486 0.417960 -1.125983 -0.018551 -0.050161 -0.012381 0.054895 0.038044 0.018895 0.041013 -0.138542 -0.158892 -0.068446 -0.048693 0.117139 21.740553 25.915905 -0.144829 -4.770859 16.523942 -0.138358 22.781811 -0.000000 6 Zn 14.631297 7.823590 18.883812 0.976084 88.967273 0.16733934E+04 0.52036083E+05 16.638356 13.659235 0.042135 1.890905 0.998700 45.055548 123.539019 0.471100 0.418106 -1.125822 0.053070 0.010054 -0.012090 0.055351 0.040999 -0.045045 -0.003992 0.131775 -0.158609 -0.068503 -0.047259 0.115762 21.760628 18.768093 -3.997372 2.508782 23.711289 -4.062914 22.802501 -0.000000 7 Zn 36.732717 22.651102 38.033809 0.976761 88.860138 0.16706357E+04 0.51926022E+05 16.622451 13.645591 0.045000 1.891982 0.998713 45.023076 123.398639 0.471486 0.417959 -1.125983 -0.052715 0.009011 -0.012385 0.054895 -0.040974 0.044956 -0.004144 0.135171 -0.158887 -0.068440 -0.048699 0.117139 21.740646 18.746582 3.994304 -2.505256 23.693509 -4.062559 22.781848 -0.000000 8 Zn 39.773080 23.586792 38.033809 0.976084 88.967482 0.16733947E+04 0.52036143E+05 16.638393 13.659247 0.042130 1.890904 0.998700 45.055561 123.539157 0.471100 0.418106 -1.125822 0.035241 0.040930 -0.012093 0.055349 0.077565 -0.025973 -0.037009 0.005109 -0.158610 -0.068500 -0.047262 0.115763 21.760702 19.013689 -4.139281 -2.264201 23.465995 4.204041 22.802421 -0.000000 9 Zn 39.063230 20.485915 38.033809 0.976745 88.757567 0.16682239E+04 0.51827853E+05 16.604222 13.631145 0.053015 1.894440 0.998646 45.000927 123.275505 0.472015 0.417678 -1.126270 0.018840 -0.050735 -0.012628 0.055574 -0.037161 -0.019044 0.040920 -0.136912 -0.162379 -0.069238 -0.047271 0.116510 21.715576 25.884192 0.143341 4.764459 16.507197 -0.140655 22.755340 -0.000000 10 Zn 39.773076 20.895744 19.416182 0.976750 88.757499 0.16682208E+04 0.51827747E+05 16.604228 13.631144 0.052999 1.894436 0.998646 45.000888 123.275502 0.472014 0.417679 -1.126269 0.034511 -0.041682 0.012630 0.055569 -0.077866 0.025909 -0.036943 0.004108 -0.162376 -0.069233 -0.047271 0.116504 21.715626 18.975836 4.132092 2.260548 23.415943 4.196344 22.755100 -0.000000 11 Zn 39.063225 23.996621 19.416182 0.977009 88.851375 0.16702520E+04 0.51911339E+05 16.621590 13.644204 0.045087 1.892033 0.998707 45.018794 123.385385 0.471498 0.417971 -1.125971 0.018604 0.050227 0.012261 0.054947 0.038074 0.018794 0.040860 -0.138666 -0.158574 -0.068278 -0.048798 0.117076 21.740331 25.914958 -0.143436 -4.772942 16.523374 -0.140299 22.782660 -0.000000 12 Zn 36.732712 21.831434 19.416182 0.975965 88.979756 0.16736251E+04 0.52045297E+05 16.639792 13.660103 0.042380 1.890936 0.998698 45.059532 123.553954 0.471088 0.418101 -1.125821 -0.053028 -0.010010 0.012149 0.055315 0.040930 -0.045094 -0.004063 0.131776 -0.158656 -0.068482 -0.047286 0.115769 21.762887 18.771220 -3.997901 2.510622 23.712786 -4.063172 22.804656 -0.000000 13 Zn 25.682008 14.827514 35.980546 0.951674 89.563932 0.17674135E+04 0.55671998E+05 16.758745 14.041364 0.013407 1.879902 0.998335 45.517400 125.287905 0.464832 0.418323 -1.126565 -0.000025 0.000355 -0.036717 0.036719 0.000116 -0.000023 -0.000523 -0.000680 0.319491 -0.053608 -0.052891 0.106499 21.874616 24.276414 -0.001054 -0.001214 24.271436 -0.002863 17.075998 -0.000000 14 Zn 12.841005 7.413758 21.469445 0.951674 89.563813 0.17674122E+04 0.55671944E+05 16.758727 14.041357 0.013408 1.879902 0.998335 45.517385 125.287828 0.464832 0.418323 -1.126565 -0.000294 0.000199 0.036717 0.036719 -0.000236 -0.000463 0.000242 0.000545 0.319495 -0.053609 -0.052891 0.106500 21.874576 24.271675 0.001663 -0.003115 24.276100 0.000359 17.075953 -0.000000 15 Zn 25.682001 14.827510 2.319448 0.951682 89.563182 0.17673918E+04 0.55671128E+05 16.758642 14.041278 0.013435 1.879912 0.998336 45.517134 125.286861 0.464833 0.418323 -1.126565 0.000032 -0.000364 0.036722 0.036724 0.000111 -0.000013 -0.000532 -0.000672 0.319458 -0.053597 -0.052891 0.106488 21.874443 24.276371 -0.000972 -0.001282 24.270987 -0.002692 17.075970 -0.000000 16 Zn 38.523004 22.241266 16.830549 0.951701 89.561215 0.17673544E+04 0.55669649E+05 16.758420 14.041159 0.013365 1.879898 0.998335 45.516568 125.284923 0.464834 0.418325 -1.126564 0.000301 -0.000203 -0.036705 0.036707 -0.000230 -0.000479 0.000254 0.000518 0.319374 -0.053575 -0.052885 0.106460 21.874072 24.271330 0.001773 -0.003002 24.275292 0.000556 17.075593 -0.000000 17 H 24.672705 11.509117 33.317165 0.117732 1.164364 0.83407559E+01 0.80948801E+02 1.690378 1.584798 -0.897130 2.456946 0.998894 3.190259 8.266968 0.558891 1.129207 -0.747655 0.015785 0.029238 -0.025631 0.041964 0.005988 -0.009418 -0.005702 -0.013720 0.032898 -0.016541 -0.001170 0.017711 1.753849 1.455546 0.330726 -0.129899 2.159085 -0.209714 1.646916 0.000000 18 H 24.259225 9.485162 32.340515 0.125364 1.166244 0.84604705E+01 0.82852570E+02 1.732101 1.626786 -0.943757 2.436874 0.998670 3.234203 8.569333 0.533208 1.172999 -0.736565 0.008724 0.000983 -0.034237 0.035345 0.005744 -0.010030 -0.004324 -0.018157 0.030881 -0.018538 0.001758 0.016781 1.811993 1.392000 0.089364 -0.060340 1.678903 0.292637 2.365075 0.000000 19 H 23.301287 10.076780 36.798634 0.117601 1.145725 0.81791400E+01 0.79137123E+02 1.683152 1.576823 -0.907846 2.450625 0.998877 3.200864 8.331219 0.555321 1.139960 -0.744527 -0.009549 0.002169 0.038594 0.039817 0.006468 -0.008422 -0.004830 -0.009173 0.038084 -0.015421 -0.002271 0.017692 1.756347 1.349374 0.024583 -0.118023 1.655166 0.311825 2.264501 0.000000 20 H 25.565155 6.787297 34.753415 0.129641 1.146639 0.83786880E+01 0.81734135E+02 1.705751 1.615305 -0.906411 2.456889 0.999013 3.175610 8.358128 0.537668 1.167789 -0.738454 0.026737 0.026047 -0.000685 0.037333 0.009884 0.009316 -0.007844 0.007651 -0.026073 -0.019442 0.003909 0.015534 1.767622 1.696530 0.351796 0.036137 2.170887 -0.134360 1.435448 -0.000000 21 H 34.955778 27.300415 33.822725 0.124744 1.153532 0.84079054E+01 0.81995101E+02 1.703742 1.610565 -0.898628 2.457924 0.998936 3.186007 8.352458 0.542883 1.156911 -0.741046 -0.032199 -0.003594 -0.017264 0.036711 0.006985 0.010974 -0.005591 0.006279 -0.032592 -0.018877 0.003815 0.015062 1.756559 1.969895 -0.012813 0.440419 1.542159 -0.152679 1.757622 -0.000000 22 H 35.461714 25.507769 35.167054 0.119602 1.149656 0.81229111E+01 0.78317998E+02 1.675126 1.563030 -0.887602 2.461727 0.999071 3.169431 8.187170 0.563251 1.127857 -0.747847 -0.027810 -0.028511 0.003337 0.039968 0.010500 0.007789 -0.003294 0.010115 -0.032485 -0.016306 -0.001638 0.017945 1.746895 1.686680 0.413963 -0.009967 2.112312 -0.241353 1.441693 -0.000000 23 H 38.967307 27.153623 35.982844 0.117233 1.121005 0.79731594E+01 0.76577342E+02 1.649129 1.549838 -0.904695 2.452403 0.998975 3.180983 8.222149 0.564498 1.129727 -0.746952 0.036966 0.000521 0.015996 0.040282 0.009551 0.008485 -0.003586 0.015739 -0.027588 -0.016041 -0.002394 0.018435 1.701848 1.959553 -0.116251 0.410605 1.549093 -0.163515 1.596899 -0.000000 24 H 21.642229 8.537684 31.984325 0.124598 1.172524 0.84849503E+01 0.83073227E+02 1.733355 1.625172 -0.911009 2.452755 0.998811 3.222206 8.510065 0.535937 1.167295 -0.738165 -0.018405 0.027719 0.016094 0.036961 -0.017321 0.002204 0.003405 -0.002701 0.006515 -0.019184 0.002823 0.016361 1.818530 1.556370 -0.235327 -0.027371 1.938029 0.482419 1.961191 0.000000 25 H 22.903216 8.070618 35.821984 0.126514 1.165288 0.85379716E+01 0.83780902E+02 1.730424 1.634419 -0.940912 2.439475 0.998665 3.228074 8.554595 0.532001 1.173284 -0.736709 -0.015873 -0.022856 0.024636 0.037166 0.010006 -0.008765 -0.001878 -0.013244 0.038597 -0.019915 0.002816 0.017099 1.796707 1.461663 0.254254 -0.153802 2.236805 -0.211925 1.691655 0.000000 26 H 37.101509 27.800843 31.651115 0.123779 1.190016 0.87108600E+01 0.86056603E+02 1.767143 1.659641 -0.942145 2.435826 0.998606 3.274766 8.757355 0.522859 1.185765 -0.733484 0.028103 -0.022428 0.008597 0.036969 -0.015960 0.004919 0.007960 -0.002175 -0.006032 -0.019654 0.002293 0.017361 1.848662 1.861306 -0.390304 0.387607 1.708236 -0.200571 1.976445 -0.000000 27 H 36.364435 27.413845 29.502485 0.109550 1.166144 0.83542363E+01 0.81229516E+02 1.698140 1.589479 -0.863718 2.463514 0.998981 3.250587 8.470918 0.555475 1.134055 -0.745778 0.016359 -0.027239 -0.017846 0.036443 -0.015443 0.004788 0.005532 -0.002414 0.005215 -0.018921 0.004242 0.014680 1.770591 1.508806 -0.221956 -0.001671 1.781308 0.439553 2.021660 -0.000001 28 H 20.971928 8.190720 29.812715 0.110401 1.172867 0.83768892E+01 0.81475692E+02 1.703566 1.590798 -0.853043 2.469685 0.999116 3.241207 8.437922 0.555881 1.132867 -0.746241 -0.025706 0.022600 -0.012701 0.036508 -0.015386 0.005205 0.005605 -0.004412 0.006797 -0.019353 0.004877 0.014477 1.776408 1.773536 -0.345284 0.391245 1.622513 -0.119743 1.933176 0.000000 29 H 23.312843 17.360794 33.317165 0.117777 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1.160310 0.83043759E+01 0.80622594E+02 1.692384 1.584699 -0.857766 2.466648 0.999056 3.243750 8.446236 0.556338 1.134012 -0.745797 0.015095 0.027860 -0.017697 0.036294 0.008871 -0.007198 0.001303 -0.025188 0.005156 -0.018829 0.004206 0.014623 1.764270 1.516110 0.227295 -0.377502 1.762749 -0.219355 2.013952 -0.000001 52 H 33.784678 14.066862 29.812715 0.110300 1.173938 0.83848577E+01 0.81563953E+02 1.703664 1.590793 -0.851294 2.470014 0.999090 3.242725 8.439514 0.556340 1.131783 -0.746498 -0.006657 -0.033556 -0.012719 0.036498 0.009565 -0.007526 0.001746 -0.024562 0.006855 -0.019431 0.004946 0.014485 1.776526 1.361176 0.107280 -0.091852 2.035207 0.398990 1.933196 0.000000 53 H 10.471841 4.880478 24.132826 0.117802 1.167814 0.83713650E+01 0.81325888E+02 1.694214 1.588065 -0.900440 2.455109 0.998867 3.194368 8.283548 0.558087 1.129722 -0.747518 0.017622 0.028383 0.025306 0.041911 0.008868 0.000350 0.011232 -0.003374 0.033423 -0.016593 -0.001417 0.018011 1.757976 1.700652 0.471882 0.117262 1.922661 0.218371 1.650613 0.000000 54 H 21.766785 25.751680 25.109476 0.124352 1.168195 0.84751405E+01 0.82999241E+02 1.730411 1.625301 -0.930455 2.441092 0.998754 3.239180 8.571557 0.535090 1.168831 -0.737513 -0.003879 0.008386 0.034746 0.035954 0.010709 -0.001023 0.010806 -0.000582 0.031132 -0.018456 0.001620 0.016836 1.810102 1.528277 0.168564 -0.283192 1.539550 -0.093880 2.362480 0.000000 55 H 22.758109 25.217889 20.651357 0.117040 1.147919 0.81973974E+01 0.79348628E+02 1.684260 1.577721 -0.906125 2.450827 0.998826 3.204660 8.339715 0.555683 1.138717 -0.744818 0.006395 -0.007323 -0.038789 0.039989 0.007088 -0.000237 0.009666 -0.006420 0.038171 -0.015361 -0.002243 0.017604 1.757552 1.558294 0.144780 -0.329423 1.447864 -0.053661 2.266497 0.000000 56 H 44.459400 25.533716 22.696576 0.129465 1.147572 0.83891044E+01 0.81874058E+02 1.708110 1.617485 -0.914039 2.454345 0.998977 3.176365 8.366373 0.536635 1.169489 -0.738070 0.009504 0.036254 0.000746 0.037486 0.001475 0.011390 -0.004144 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18.214960 15.181146 6.315669 0.124515 1.170665 0.84696192E+01 0.82887998E+02 1.731750 1.623898 -0.913704 2.451766 0.998813 3.220615 8.504851 0.536036 1.167575 -0.738100 0.014447 0.030027 -0.016117 0.037015 0.010090 -0.004216 0.000309 -0.028641 0.006652 -0.019410 0.002931 0.016479 1.816701 1.637320 0.282276 -0.403288 1.853677 -0.264166 1.959105 0.000000 121 H 18.440961 13.855566 2.478010 0.124752 1.164305 0.85252886E+01 0.83580433E+02 1.724696 1.629402 -0.912376 2.449713 0.998883 3.230830 8.542998 0.534973 1.167827 -0.737964 -0.028227 0.002603 -0.025017 0.037808 0.000986 0.006089 -0.006444 0.024831 0.037903 -0.020187 0.003180 0.017008 1.790497 2.254366 0.207334 0.259034 1.431092 -0.027074 1.686034 0.000000 122 H 16.944985 11.424597 6.648879 0.122897 1.192673 0.87315799E+01 0.86296919E+02 1.768252 1.660362 -0.939144 2.436366 0.998643 3.278565 8.764138 0.523431 1.183979 -0.733893 -0.005214 -0.035930 -0.008525 0.037294 0.009073 -0.009468 0.000405 -0.026246 -0.006287 -0.019712 0.002359 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16.832847 0.117028 1.124247 0.80014494E+01 0.76926038E+02 1.653262 1.553336 -0.910678 2.449689 0.998898 3.184578 8.238680 0.563389 1.130819 -0.746685 0.018096 -0.032481 0.015796 0.040398 -0.002006 0.007291 -0.005483 -0.024616 -0.027221 -0.015975 -0.002455 0.018431 1.706277 1.757013 -0.237131 0.348532 1.760975 -0.275194 1.600844 -0.000000 132 H 29.109266 6.643467 12.834328 0.124516 1.170647 0.84694585E+01 0.82885961E+02 1.731726 1.623877 -0.913689 2.451774 0.998813 3.220587 8.504729 0.536042 1.167568 -0.738102 -0.033228 0.002502 0.016117 0.037015 -0.007357 -0.001841 -0.003806 0.031796 0.006652 -0.019410 0.002931 0.016479 1.816673 2.044016 0.047451 -0.430407 1.446933 -0.217168 1.959068 0.000000 133 H 30.144251 5.784955 16.671987 0.124757 1.164262 0.85248761E+01 0.83575261E+02 1.724645 1.629355 -0.912356 2.449727 0.998883 3.230755 8.542703 0.534985 1.167817 -0.737967 0.011859 0.025747 0.025018 0.037808 0.011245 -0.002536 0.008495 -0.010707 0.037903 -0.020187 0.003179 0.017008 1.790442 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26.550452 67.725426 0.769163 0.346045 -1.152389 -0.018072 -0.011965 0.004151 0.022068 0.047111 0.023859 -0.041462 0.023327 0.009921 -0.077920 0.029045 0.048875 10.146852 13.879954 3.061746 -5.319016 7.943519 -1.963688 8.617084 -0.000000 445 O 23.893891 14.624892 3.095023 -0.537724 33.112798 0.43988144E+03 0.10038371E+05 8.142888 6.370155 0.519448 2.231233 0.998154 26.441965 67.308154 0.775859 0.345936 -1.151743 -0.020388 0.015821 -0.001742 0.025865 -0.012941 0.038298 0.035110 0.033523 -0.135728 -0.076913 0.022764 0.054150 10.622909 19.762592 1.472536 -0.443787 5.477789 -0.382138 6.628348 0.000000 446 O 22.725232 15.173584 1.262368 -0.588577 34.986766 0.47259288E+03 0.10979022E+05 8.427066 6.586237 0.570043 2.229903 0.998669 27.337659 70.191142 0.765968 0.344206 -1.153291 -0.010927 -0.002208 0.031334 0.033258 -0.009868 -0.004669 -0.012355 -0.095353 0.177227 -0.078481 0.015941 0.062540 10.908356 9.874820 1.860426 -5.464638 6.568078 -3.406911 16.282170 -0.000000 447 O 13.605553 9.943328 1.433569 -0.567538 35.088246 0.46155993E+03 0.10640283E+05 8.422736 6.482261 0.624170 2.255087 0.998703 26.858111 68.289084 0.778260 0.341394 -1.157754 0.021388 -0.000990 0.012641 0.024864 -0.016068 0.019076 -0.040710 0.107101 0.004089 -0.075958 0.009323 0.066636 11.187123 17.670137 2.147297 6.357872 6.825399 1.892914 9.065832 -0.000000 448 O 15.296071 8.450717 1.386460 -0.542124 33.649963 0.45587533E+03 0.10489832E+05 8.194627 6.485725 0.474644 2.214492 0.998363 26.547141 67.711986 0.769275 0.346021 -1.152423 -0.001768 0.021013 0.004261 0.021514 -0.013873 -0.048181 0.000203 -0.090864 0.012365 -0.077499 0.029469 0.048030 10.144914 6.774341 1.038415 0.957917 15.045398 5.587033 8.615004 -0.000000 449 O 39.592531 23.688505 16.054974 -0.537607 33.107928 0.43981806E+03 0.10036565E+05 8.142111 6.369724 0.519266 2.231203 0.998151 26.440420 67.303064 0.775880 0.345939 -1.151741 -0.003485 0.025557 0.001752 0.025853 0.008004 0.049539 0.015590 -0.039115 -0.135780 -0.076902 0.022810 0.054092 10.621660 10.323255 6.920734 -0.552778 14.913887 -0.193305 6.627836 0.000000 450 O 39.701680 24.974792 17.888012 -0.588791 35.005218 0.47286837E+03 0.10987004E+05 8.430111 6.588184 0.569404 2.229643 0.998663 27.342579 70.208461 0.765851 0.344209 -1.153290 0.007446 0.008457 -0.031411 0.033371 -0.046166 -0.012985 0.002181 0.030507 0.177077 -0.078384 0.015904 0.062479 10.913193 9.009238 2.363812 -5.685622 7.440120 -3.032586 16.290222 -0.000000 451 O 10.268053 8.016421 17.716428 -0.567535 35.087960 0.46155598E+03 0.10640168E+05 8.422684 6.482230 0.624178 2.255091 0.998703 26.858041 68.288802 0.778263 0.341394 -1.157754 -0.009836 -0.019017 -0.012640 0.024863 0.038342 -0.025719 0.036876 -0.081383 0.004089 -0.075960 0.009324 0.066636 11.187015 11.396084 5.769499 4.818162 13.099250 4.559551 9.065712 -0.000000 452 O 10.715433 5.806084 17.763537 -0.542122 33.649744 0.45587273E+03 0.10489756E+05 8.194586 6.485704 0.474651 2.214495 0.998363 26.547081 67.711746 0.769276 0.346021 -1.152423 -0.017313 0.012037 -0.004260 0.021513 -0.046282 -0.023915 -0.041828 0.021403 0.012366 -0.077500 0.029470 0.048031 10.144834 13.876809 -3.062237 5.317398 7.942772 -1.963916 8.614922 -0.000000 453 O 36.734895 22.443884 16.054974 -0.537665 33.048666 0.43894329E+03 0.10010968E+05 8.129827 6.361383 0.521848 2.232241 0.998163 26.425581 67.232111 0.776806 0.345721 -1.151997 -0.020201 -0.015656 0.000658 0.025567 0.012803 -0.037502 0.035582 0.033776 -0.140694 -0.077761 0.023515 0.054246 10.603301 19.722306 -1.468698 0.440630 5.469792 -0.381033 6.617806 0.000000 454 O 35.566236 21.895044 17.888012 -0.587686 34.992910 0.47272415E+03 0.10983109E+05 8.429188 6.588105 0.571977 2.230454 0.998646 27.333186 70.188735 0.765674 0.344306 -1.153179 -0.011243 0.002357 -0.032397 0.034373 0.009782 0.004936 -0.012655 -0.094902 0.182699 -0.079176 0.014853 0.064322 10.911127 9.878956 -1.860714 5.467688 6.569482 -3.406332 16.284944 -0.000000 455 O 13.605557 4.884184 17.716428 -0.568278 35.118617 0.46200636E+03 0.10653307E+05 8.428011 6.485734 0.618081 2.253188 0.998691 26.866251 68.321851 0.777979 0.341430 -1.157706 0.020818 0.001311 -0.011951 0.024040 0.016993 -0.018670 -0.040728 0.106401 0.004076 -0.075792 0.009269 0.066523 11.195370 17.683330 -2.150016 -6.363462 6.830202 1.895223 9.072579 -0.000000 456 O 15.296075 6.376795 17.763537 -0.542306 33.651266 0.45592417E+03 0.10491148E+05 8.194367 6.485678 0.479729 2.215891 0.998297 26.548926 67.715287 0.769354 0.345979 -1.152467 -0.001435 -0.020292 -0.003979 0.020729 0.013446 0.047947 0.000987 -0.090811 0.013283 -0.077169 0.029058 0.048111 10.144277 6.774715 -1.037618 -0.957808 15.042939 5.586539 8.615177 -0.000000 457 O 39.241586 20.591409 16.054974 -0.537596 33.099920 0.43970694E+03 0.10033338E+05 8.140206 6.368551 0.515418 2.230085 0.998134 26.439489 67.297116 0.776023 0.345899 -1.151780 0.023817 -0.010370 0.001794 0.026038 -0.020633 -0.011634 -0.051282 0.005569 -0.135824 -0.077447 0.023312 0.054135 10.618346 7.770457 -5.445749 0.109375 17.458558 0.574239 6.626025 0.000000 458 O 40.301097 19.853519 17.888012 -0.588632 34.997875 0.47283378E+03 0.10986162E+05 8.429467 6.588562 0.567852 2.229135 0.998669 27.339849 70.204706 0.765710 0.344274 -1.153219 0.003379 -0.010714 -0.031308 0.033263 0.036271 0.008148 0.010013 0.064229 0.177538 -0.078281 0.015810 0.062471 10.910828 5.785140 -0.502638 0.216727 10.661429 6.436726 16.285913 -0.000000 459 O 14.649402 9.340666 17.716428 -0.567528 35.037148 0.46083216E+03 0.10618689E+05 8.412072 6.475224 0.624033 2.255441 0.998708 26.844766 68.226533 0.779076 0.341191 -1.157994 -0.011800 0.017698 -0.012895 0.024875 -0.054663 0.044885 0.004129 -0.024415 0.001896 -0.075989 0.009039 0.066949 11.170563 7.668410 -3.617983 1.537873 16.790924 -6.439857 9.052355 -0.000000 460 O 12.511504 10.058392 17.763537 -0.541825 33.656463 0.45598650E+03 0.10493148E+05 8.195993 6.486744 0.478508 2.215439 0.998319 26.550419 67.725282 0.769165 0.346045 -1.152389 0.019397 0.009669 -0.004150 0.022067 0.033656 -0.023978 0.041394 0.069936 0.009921 -0.077921 0.029046 0.048875 10.146839 12.079159 4.101403 -4.360144 9.744240 -3.624571 8.617118 -0.000000 461 O 25.682009 14.827515 37.920058 -1.040158 57.641646 0.12901727E+04 0.38323418E+05 11.236617 10.496468 -0.009926 1.916833 0.998204 37.466098 106.909381 0.643902 0.320236 -1.180528 -0.000300 0.000197 -0.000597 0.000696 -0.000550 -0.000175 0.000056 -0.000432 0.023415 -0.004495 -0.003314 0.007808 13.157325 13.280134 0.000359 0.000241 13.281026 -0.000413 12.910815 0.000000 462 O 12.841005 7.413757 19.529933 -1.040158 57.641672 0.12901736E+04 0.38323451E+05 11.236619 10.496471 -0.009926 1.916833 0.998204 37.466110 106.909415 0.643902 0.320236 -1.180528 -0.000022 0.000358 0.000597 0.000697 -0.000461 -0.000039 -0.000179 -0.000736 0.023413 -0.004493 -0.003314 0.007807 13.157319 13.281113 -0.000192 -0.000263 13.280048 0.000405 12.910796 0.000000 463 O 25.682000 14.827509 0.379936 -1.040158 57.642190 0.12901857E+04 0.38323936E+05 11.236724 10.496549 -0.010030 1.916801 0.998203 37.466261 106.910336 0.643897 0.320237 -1.180526 0.000302 -0.000202 0.000585 0.000688 -0.000542 -0.000175 0.000053 -0.000412 0.023452 -0.004490 -0.003330 0.007820 13.157477 13.280326 0.000225 0.000165 13.281388 -0.000400 12.910718 0.000000 464 O 38.523004 22.241267 18.770061 -1.040199 57.644775 0.12902553E+04 0.38326541E+05 11.237059 10.496822 -0.009994 1.916803 0.998203 37.467257 106.914110 0.643889 0.320237 -1.180526 -0.000015 -0.000406 -0.000582 0.000709 -0.000468 -0.000053 -0.000206 -0.000673 0.023522 -0.004498 -0.003346 0.007845 13.157990 13.282268 0.000008 -0.000269 13.281179 0.000191 12.910522 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000010 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= 4058768 The rms potential error without charges in kcal/mol is= 2.30402 The rms potential error with partial charges in kcal/mol is= 0.40026 The RRMSE value at monopole order= 0.17372 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.40878 The RRMSE value at monopole order with cloud penetration is= 0.17742 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24706 The RRMSE value at dipole order= 0.10723 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24324 The RRMSE value at dipole order with cloud penetration= 0.10557 ****************************************************** 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.