216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.920000 0.000000 0.000000 }, { -3.297281 19.515409 0.000000 }, { 0.000000 0.000000 20.369000 }] Pr 2.894148 12.779470 17.771341 2.164712 Pr 5.833201 8.172273 12.758123 2.043875 Pr -2.380069 16.493643 7.586841 2.164707 Pr 8.898158 1.585432 2.573623 2.043883 Pr 4.728571 6.735939 2.597659 2.164711 Pr 1.789518 11.343136 7.610877 2.043884 Pr 10.002788 3.021766 12.782159 2.164706 Pr -1.275439 17.929977 17.795377 2.043874 Cu 2.393880 13.070445 13.716077 0.716507 Cu 6.343016 8.018686 16.843126 0.894549 Cu -1.879802 16.202668 3.531577 0.716514 Cu 8.388344 1.739018 6.658626 0.894556 Cu 5.228839 6.444964 6.652923 0.716529 Cu 1.279703 11.496723 3.525874 0.894562 Cu 9.502521 3.312741 16.837423 0.716510 Cu -0.765625 17.776391 13.710374 0.894556 H 1.464873 6.350314 13.881473 0.130021 H -0.235390 9.872845 16.368528 0.143838 H -0.531130 8.495058 1.582671 0.126621 H 7.272292 14.712667 16.527407 0.122267 H 8.906273 11.188184 14.007761 0.120465 H 2.346487 3.407390 3.696973 0.130018 H 0.749469 19.400268 6.184028 0.143836 H 4.342490 1.262647 11.767171 0.126618 H 4.161787 14.560447 6.342907 0.122267 H 2.527806 18.084930 3.823261 0.120468 H 6.157846 13.165095 6.487527 0.130020 H 7.858109 9.642564 4.000472 0.143837 H 8.153849 11.020351 18.786329 0.126621 H 0.350427 4.802742 3.841593 0.122267 H -1.283554 8.327225 6.361239 0.120466 H 5.276232 16.108019 16.672027 0.130020 H 6.873250 0.115141 14.184972 0.143840 H 3.280229 18.252762 8.601829 0.126619 H 3.460932 4.954962 14.026093 0.122267 H 5.094913 1.430479 16.545739 0.120465 C 1.211667 9.367787 15.059413 -0.007665 C 1.742359 8.295025 14.326536 -0.046583 C 1.144843 7.048771 14.403327 -0.124868 C 0.065950 6.835467 15.259233 -0.067637 C -0.462763 7.896520 15.996183 0.023329 C 0.116266 9.161704 15.883746 -0.129828 C 1.748978 10.757089 14.912756 0.664675 C 3.062122 8.401188 13.620750 0.609375 C -0.433507 5.441872 15.451923 0.652096 C 9.241695 7.709953 16.871846 0.589074 C -0.303412 10.003989 0.257260 0.027442 C -0.973016 10.754942 19.671565 -0.019987 C -0.981983 9.004800 0.947770 -0.089915 C 1.137460 10.214170 0.614533 0.584314 C -0.271225 11.791210 18.847436 0.632830 C -1.739275 13.150849 14.408420 0.010652 C -2.244916 14.224001 15.151481 -0.041393 C 7.593014 14.010112 16.010034 -0.104148 C 6.987689 12.764834 16.100472 -0.006942 C 7.491847 11.700463 15.338672 -0.023861 C 8.575364 11.899325 14.507820 -0.149629 C -1.725873 15.611547 14.954716 0.650275 C 5.691631 12.621786 16.866958 0.614249 C 6.976830 10.295549 15.481255 0.685426 C -0.488492 13.225788 13.576550 0.607542 C 2.599692 0.389918 4.874913 -0.007666 C 2.069001 1.462680 4.142036 -0.046584 C 2.666516 2.708934 4.218827 -0.124868 C 3.745409 2.922237 5.074733 -0.067638 C 4.274122 1.861185 5.811683 0.023329 C 3.695093 0.596001 5.699246 -0.129826 C -1.234899 18.516025 4.728256 0.664676 C 0.749238 1.356516 3.436250 0.609376 C 4.244866 4.315833 5.267423 0.652097 C 5.489664 2.047752 6.687346 0.589071 C 0.817491 19.269125 10.441760 0.027440 C 1.487094 18.518172 9.487065 -0.019986 C 4.793343 0.752904 11.132270 -0.089914 C -0.623382 19.058944 10.799033 0.584310 C 0.785304 17.481903 8.662936 0.632830 C 2.253353 16.122265 4.223920 0.010656 C 2.758995 15.049112 4.966981 -0.041395 C 3.841065 15.263001 5.825534 -0.104147 C 4.446389 16.508280 5.915972 -0.006943 C 3.942231 17.572650 5.154172 -0.023860 C 2.858715 17.373788 4.323320 -0.149629 C 2.239951 13.661567 4.770216 0.650277 C 5.742448 16.651328 6.682458 0.614250 C 4.457248 18.977564 5.296755 0.685427 C 1.002571 16.047326 3.392050 0.607542 C 6.411052 10.147622 5.309587 -0.007666 C 5.880360 11.220384 6.042464 -0.046585 C 6.477876 12.466638 5.965673 -0.124868 C 7.556769 12.679942 5.109767 -0.067638 C 8.085482 11.618889 4.372817 0.023331 C 7.506453 10.353705 4.485254 -0.129827 C 5.873741 8.758320 5.456244 0.664675 C 4.560597 11.114221 6.748250 0.609376 C 8.056226 14.073537 4.917077 0.652097 C -1.618976 11.805456 3.497154 0.589073 C 7.926131 9.511420 20.111740 0.027441 C 8.595735 8.760467 0.697435 -0.019984 C 8.604702 10.510609 19.421230 -0.089912 C 6.485259 9.301239 19.754467 0.584314 C 7.893944 7.724199 1.521564 0.632830 C 9.361994 6.364560 5.960580 0.010657 C 9.867635 5.291408 5.217519 -0.041395 C 0.029705 5.505297 4.358966 -0.104147 C 0.635030 6.750575 4.268528 -0.006943 C 0.130872 7.814946 5.030328 -0.023860 C -0.952645 7.616084 5.861180 -0.149630 C 9.348592 3.903862 5.414284 0.650277 C 1.931088 6.893623 3.502042 0.614250 C 0.645889 9.219860 4.887745 0.685427 C 8.111211 6.289621 6.792450 0.607541 C 5.023027 19.125491 15.494087 -0.007664 C 5.553718 18.052729 16.226964 -0.046584 C 4.956203 16.806475 16.150173 -0.124866 C 3.877310 16.593172 15.294267 -0.067638 C 3.348597 17.654224 14.557317 0.023331 C 3.927626 18.919408 14.669754 -0.129826 C 8.857618 0.999384 15.640744 0.664675 C 6.873481 18.158893 16.932750 0.609376 C 3.377853 15.199576 15.101577 0.652098 C 2.133055 17.467657 13.681654 0.589075 C 6.805228 0.246284 9.927240 0.027442 C 6.135625 0.997237 10.881935 -0.019983 C 2.829376 18.762505 9.236730 -0.089911 C 8.246101 0.456465 9.569967 0.584318 C 6.837415 2.033506 11.706064 0.632827 C 5.369366 3.393144 16.145080 0.010653 C 4.863724 4.466297 15.402019 -0.041394 C 3.781654 4.252408 14.543466 -0.104147 C 3.176330 3.007129 14.453028 -0.006941 C 3.680488 1.942759 15.214828 -0.023859 C 4.764004 2.141621 16.045680 -0.149629 C 5.382768 5.853842 15.598784 0.650275 C 1.880271 2.864081 13.686542 0.614249 C 3.165471 0.537845 15.072245 0.685425 C 6.620148 3.468083 16.976950 0.607542 O 2.007956 11.428224 15.930595 -0.674202 O 1.854273 11.193843 13.732169 -0.549254 O 3.950564 9.140627 14.138938 -0.585863 O 3.296612 7.704879 12.602097 -0.654740 O -0.369035 4.640179 14.494784 -0.742365 O -0.849240 5.149141 16.594828 -0.475942 O 8.157670 7.546414 16.205373 -0.599040 O 9.339417 7.771426 18.083598 -0.473768 O 1.471359 11.217457 1.309523 -0.562056 O 1.956590 9.334415 0.216115 -0.462800 O 0.999657 11.779501 18.840307 -0.764328 O -0.960614 12.601100 18.183406 -0.606327 O 0.551973 13.588970 14.204730 -0.532054 O -0.519851 12.862021 12.396981 -0.617016 O -1.317784 15.904278 13.799794 -0.460722 O -1.765192 16.419485 15.911244 -0.731499 O 5.494938 13.223641 17.930627 -0.638983 O 4.786172 11.924891 16.305384 -0.646129 O 6.791408 9.615632 14.443454 -0.754213 O 6.827871 9.884555 16.655528 -0.470373 O -1.493878 17.844890 5.746095 -0.674201 O -1.340194 18.079270 3.547669 -0.549253 O -0.139204 0.617077 3.954438 -0.585864 O 0.514747 2.052826 2.417597 -0.654745 O 4.180394 5.117526 4.310284 -0.742368 O 4.660599 4.608564 6.410328 -0.475938 O 6.573689 2.211291 6.020873 -0.599050 O 5.391943 1.986278 7.899098 -0.473787 O -0.957280 18.055656 11.494023 -0.562053 O 1.854770 0.423289 10.400615 -0.462787 O -0.485579 17.493613 8.655807 -0.764330 O 1.474693 16.672014 7.998906 -0.606332 O -0.037895 15.684144 4.020230 -0.532056 O 1.033929 16.411093 2.212481 -0.617033 O 1.831863 13.368836 3.615294 -0.460722 O 2.279271 12.853629 5.726744 -0.731501 O 5.939140 16.049472 7.746127 -0.638983 O 6.647906 17.348223 6.120884 -0.646129 O 7.939952 0.142072 4.258954 -0.754216 O 4.606207 19.388559 6.471028 -0.470372 O 5.614763 8.087185 4.438405 -0.674203 O 5.768446 8.321566 6.636831 -0.549253 O 3.672155 10.374782 6.230062 -0.585863 O 4.326107 11.810530 7.766903 -0.654742 O 7.991754 14.875230 5.874216 -0.742367 O -2.448041 14.366268 3.774172 -0.475940 O -0.534951 11.968995 4.163627 -0.599047 O -1.716698 11.743983 2.285402 -0.473785 O 6.151360 8.297952 19.059477 -0.562055 O 5.666129 10.180994 20.152885 -0.462798 O 6.623062 7.735908 1.528693 -0.764328 O 8.583333 6.914309 2.185594 -0.606326 O 7.070746 5.926439 6.164270 -0.532060 O 8.142570 6.653388 7.972019 -0.617031 O 8.940503 3.611131 6.569206 -0.460719 O 9.387911 3.095924 4.457756 -0.731500 O 2.127781 6.291768 2.438373 -0.638983 O 2.836547 7.590518 4.063616 -0.646126 O 0.831311 9.899777 5.925546 -0.754216 O 0.794848 9.630854 3.713472 -0.470376 O 9.116597 1.670519 14.622905 -0.674200 O 8.962913 1.436139 16.821331 -0.549254 O -3.158077 18.898332 16.414562 -0.585862 O 7.107972 17.462583 17.951403 -0.654741 O 3.442325 14.397883 16.058716 -0.742366 O 2.962120 14.906845 13.958672 -0.475940 O 1.049030 17.304118 14.348127 -0.599050 O 2.230776 17.529131 12.469902 -0.473774 O 8.579999 1.459753 8.874977 -0.562054 O 5.767949 19.092120 9.968385 -0.462803 O 8.108298 2.021796 11.713193 -0.764331 O 6.148026 2.843395 12.370094 -0.606335 O 7.660614 3.831265 16.348770 -0.532054 O 6.588790 3.104316 18.156519 -0.617015 O 5.790856 6.146573 16.753706 -0.460719 O 5.343448 6.661780 14.642256 -0.731497 O 1.683579 3.465937 12.622873 -0.638982 O 0.974813 2.167186 14.248115 -0.646131 O -0.317233 19.373337 16.110046 -0.754214 O 3.016512 0.126850 13.897972 -0.470373 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 Pr 2.894148 12.779470 17.771341 2.164712 123.285778 0.27973949E+04 0.93720421E+05 16.132086 13.937752 2.760320 2.514448 0.999055 84.774253 202.312320 0.702041 0.260413 -1.337490 -0.011751 -0.076730 -0.022641 0.080860 -0.090090 0.158030 -0.045969 -0.367579 0.210620 -0.297954 0.070900 0.227053 18.538456 23.435578 4.764781 -6.149115 14.633859 -3.615570 17.545930 0.000030 2 Pr 5.833201 8.172273 12.758123 2.043875 125.544137 0.33013854E+04 0.11593730E+06 16.470113 15.459114 2.125035 2.307441 0.999952 89.891047 223.736330 0.642503 0.271459 -1.316192 -0.014452 0.001111 0.061143 0.062838 -0.005717 0.049626 -0.098522 -0.264388 0.197359 -0.176158 -0.010152 0.186310 16.882595 17.154709 1.119649 -0.846171 14.957098 0.556675 18.535978 -0.002669 3 Pr -2.380069 16.493643 7.586841 2.164707 123.286068 0.27974030E+04 0.93720764E+05 16.132115 13.937775 2.760313 2.514445 0.999055 84.774315 202.312565 0.702041 0.260413 -1.337490 0.011752 0.076732 -0.022641 0.080861 -0.090091 -0.158030 0.045971 -0.367578 0.210617 -0.297953 0.070898 0.227054 18.538490 23.435616 4.764797 6.149129 14.633888 3.615585 17.545965 0.000031 4 Pr 8.898158 1.585432 2.573623 2.043883 125.542025 0.33013129E+04 0.11593409E+06 16.469889 15.458905 2.125048 2.307445 0.999952 89.890772 223.734805 0.642510 0.271458 -1.316194 0.014453 -0.001112 0.061147 0.062842 -0.005717 -0.049627 0.098524 -0.264390 0.197366 -0.176161 -0.010152 0.186313 16.882364 17.154490 1.119641 0.846152 14.956895 -0.556668 18.535707 -0.002660 5 Pr 4.728571 6.735939 2.597659 2.164711 123.286057 0.27974027E+04 0.93720752E+05 16.132112 13.937774 2.760313 2.514445 0.999055 84.774324 202.312583 0.702041 0.260413 -1.337490 0.011752 0.076731 0.022642 0.080861 -0.090089 0.158029 -0.045969 -0.367577 0.210617 -0.297952 0.070900 0.227052 18.538484 23.435612 4.764807 -6.149103 14.633913 -3.615576 17.545927 0.000035 6 Pr 1.789518 11.343136 7.610877 2.043884 125.542179 0.33013178E+04 0.11593430E+06 16.469897 15.458912 2.125041 2.307442 0.999952 89.890894 223.735152 0.642510 0.271457 -1.316194 0.014454 -0.001113 -0.061147 0.062842 -0.005714 0.049626 -0.098524 -0.264390 0.197368 -0.176161 -0.010152 0.186313 16.882373 17.154496 1.119648 -0.846153 14.956893 0.556649 18.535728 -0.002654 7 Pr 10.002788 3.021766 12.782159 2.164706 123.285447 0.27973868E+04 0.93720081E+05 16.132056 13.937731 2.760321 2.514448 0.999055 84.774188 202.312080 0.702042 0.260413 -1.337490 -0.011753 -0.076730 0.022640 0.080859 -0.090092 -0.158030 0.045969 -0.367578 0.210616 -0.297953 0.070899 0.227054 18.538414 23.435512 4.764768 6.149091 14.633843 3.615560 17.545888 0.000026 8 Pr -1.275439 17.929977 17.795377 2.043874 125.544765 0.33014062E+04 0.11593822E+06 16.470179 15.459172 2.125031 2.307439 0.999952 89.891127 223.736764 0.642501 0.271459 -1.316192 -0.014452 0.001111 -0.061144 0.062838 -0.005715 -0.049625 0.098523 -0.264388 0.197364 -0.176159 -0.010152 0.186311 16.882663 17.154777 1.119657 0.846170 14.957149 -0.556678 18.536063 -0.002662 9 Cu 2.393880 13.070445 13.716077 0.716507 67.337511 0.12608761E+04 0.36730505E+05 15.255191 13.013286 0.195003 1.939421 0.998514 46.042287 124.396699 0.417464 0.503655 -1.068756 -0.046342 0.017500 0.038630 0.062818 0.017655 0.024883 -0.011497 -0.092064 -0.388357 -0.134347 0.020126 0.114221 17.505878 16.675261 4.510859 -0.209087 26.439388 -1.011269 9.402984 0.509811 10 Cu 6.343016 8.018686 16.843126 0.894549 51.144574 0.91916444E+03 0.24447830E+05 12.239765 10.711817 0.795154 2.186824 0.997914 40.085788 99.527610 0.491920 0.468128 -1.101561 0.016549 -0.013198 0.063506 0.066941 0.008213 -0.042989 -0.001897 -0.047473 -0.228705 -0.093394 0.029393 0.064002 14.133064 12.598846 3.423179 0.271983 19.264503 2.336495 10.535843 0.717444 11 Cu -1.879802 16.202668 3.531577 0.716514 67.337130 0.12608669E+04 0.36730177E+05 15.255152 13.013254 0.194988 1.939418 0.998514 46.042078 124.396075 0.417464 0.503656 -1.068756 0.046345 -0.017501 0.038627 0.062819 0.017655 -0.024886 0.011500 -0.092064 -0.388301 -0.134331 0.020118 0.114213 17.505832 16.675235 4.510853 0.209082 26.439306 1.011256 9.402956 0.509809 12 Cu 8.388344 1.739018 6.658626 0.894556 51.144025 0.91915227E+03 0.24447410E+05 12.239638 10.711713 0.795192 2.186837 0.997914 40.085696 99.526977 0.491925 0.468125 -1.101563 -0.016554 0.013200 0.063509 0.066945 0.008213 0.042990 0.001896 -0.047473 -0.228707 -0.093396 0.029393 0.064002 14.132909 12.598720 3.423140 -0.271977 19.264284 -2.336451 10.535723 0.717440 13 Cu 5.228839 6.444964 6.652923 0.716529 67.332096 0.12607561E+04 0.36726143E+05 15.254504 13.012765 0.194964 1.939431 0.998513 46.039988 124.389093 0.417467 0.503662 -1.068752 0.046246 -0.017472 -0.038623 0.062735 0.017608 0.024847 -0.011482 -0.091898 -0.388652 -0.134425 0.020249 0.114176 17.505031 16.674555 4.510555 -0.209083 26.437939 -1.011209 9.402598 0.509834 14 Cu 1.279703 11.496723 3.525874 0.894562 51.144013 0.91915093E+03 0.24447359E+05 12.239618 10.711688 0.795204 2.186841 0.997915 40.085728 99.526938 0.491927 0.468123 -1.101564 -0.016560 0.013201 -0.063510 0.066947 0.008214 -0.042983 -0.001898 -0.047475 -0.228685 -0.093385 0.029386 0.064000 14.132894 12.598701 3.423142 0.271976 19.264274 2.336464 10.535709 0.717447 15 Cu 9.502521 3.312741 16.837423 0.716510 67.336946 0.12608628E+04 0.36730020E+05 15.255115 13.013224 0.195000 1.939422 0.998514 46.042052 124.395889 0.417464 0.503655 -1.068756 -0.046333 0.017498 -0.038629 0.062810 0.017651 -0.024880 0.011496 -0.092049 -0.388382 -0.134354 0.020136 0.114218 17.505792 16.675184 4.510837 0.209088 26.439254 1.011258 9.402938 0.509810 16 Cu -0.765625 17.776391 13.710374 0.894556 51.144043 0.91915227E+03 0.24447414E+05 12.239651 10.711720 0.795195 2.186839 0.997914 40.085669 99.526965 0.491924 0.468125 -1.101562 0.016547 -0.013198 -0.063508 0.066942 0.008213 0.042995 0.001896 -0.047474 -0.228728 -0.093405 0.029398 0.064007 14.132927 12.598729 3.423139 -0.271975 19.264308 -2.336463 10.535743 0.717375 17 H 1.464873 6.350314 13.881473 0.130021 1.059504 0.76978122E+01 0.75800767E+02 1.801621 1.687260 -1.251723 2.302700 0.994430 3.633870 10.618733 0.448510 1.386846 -0.686083 0.013751 -0.029533 -0.024036 0.040485 -0.001603 -0.009970 0.004535 -0.009278 0.003903 -0.012613 0.001206 0.011406 1.863815 1.718779 -0.255032 -0.249376 2.240250 0.378372 1.632416 0.000031 18 H -0.235390 9.872845 16.368528 0.143838 0.807046 0.56724597E+01 0.51872017E+02 1.519076 1.462324 -0.934379 2.468643 0.998343 3.331737 9.453281 0.473803 1.413666 -0.681228 -0.012860 0.029810 0.026795 0.042095 -0.001568 -0.007809 0.006173 -0.006454 -0.013683 -0.011715 0.000897 0.010819 1.546127 1.423975 -0.185931 -0.207821 1.740487 0.287824 1.473918 0.000010 19 H -0.531130 8.495058 1.582671 0.126621 0.993641 0.72237211E+01 0.70209550E+02 1.738857 1.644371 -1.267851 2.290333 0.994506 3.681206 10.786420 0.448953 1.403685 -0.682081 0.021058 -0.024457 0.024289 0.040393 -0.007115 0.006424 -0.005908 0.005044 -0.004755 -0.007657 -0.005715 0.013371 1.790970 1.731540 -0.173436 0.347472 1.655108 -0.393299 1.986263 -0.000319 20 H 7.272292 14.712667 16.527407 0.122267 0.997068 0.72447646E+01 0.70261697E+02 1.727422 1.634094 -1.115950 2.360586 0.995768 3.617258 10.487967 0.456931 1.382169 -0.686704 -0.011659 0.027582 0.026938 0.040278 -0.002853 -0.008008 0.003540 -0.010962 -0.002366 -0.011230 0.001062 0.010167 1.764976 1.652915 -0.251683 -0.200953 2.123222 0.253099 1.518791 -0.000011 21 H 8.906273 11.188184 14.007761 0.120465 1.257050 0.10037401E+02 0.10501825E+03 1.984388 1.902904 -1.257219 2.290482 0.994423 3.754497 11.100305 0.432732 1.352832 -0.694303 0.015918 -0.027119 -0.018727 0.036599 -0.002243 -0.010869 0.006591 -0.008560 -0.022309 -0.016100 0.002394 0.013706 1.998073 1.859835 -0.194462 -0.253563 2.322959 0.308397 1.811424 -0.000043 22 H 2.346487 3.407390 3.696973 0.130018 1.059512 0.76978766E+01 0.75801581E+02 1.801631 1.687269 -1.251728 2.302697 0.994429 3.633891 10.618816 0.448508 1.386848 -0.686083 -0.013751 0.029533 -0.024036 0.040485 -0.001602 0.009970 -0.004535 -0.009278 0.003902 -0.012613 0.001206 0.011406 1.863826 1.718788 -0.255034 0.249378 2.240265 -0.378375 1.632425 0.000032 23 H 0.749469 19.400268 6.184028 0.143836 0.807045 0.56724478E+01 0.51871885E+02 1.519075 1.462323 -0.934378 2.468643 0.998343 3.331733 9.453270 0.473802 1.413669 -0.681228 0.012860 -0.029810 0.026795 0.042095 -0.001568 0.007809 -0.006173 -0.006453 -0.013683 -0.011715 0.000897 0.010819 1.546126 1.423975 -0.185932 0.207821 1.740486 -0.287823 1.473917 0.000009 24 H 4.342490 1.262647 11.767171 0.126618 0.993644 0.72237526E+01 0.70209937E+02 1.738862 1.644375 -1.267858 2.290330 0.994506 3.681214 10.786452 0.448952 1.403686 -0.682081 -0.021058 0.024458 0.024289 0.040393 -0.007115 -0.006424 0.005908 0.005044 -0.004755 -0.007657 -0.005715 0.013371 1.790976 1.731544 -0.173437 -0.347474 1.655113 0.393302 1.986269 -0.000320 25 H 4.161787 14.560447 6.342907 0.122267 0.997072 0.72447981E+01 0.70262110E+02 1.727426 1.634098 -1.115952 2.360584 0.995768 3.617269 10.488009 0.456930 1.382169 -0.686704 0.011659 -0.027582 0.026938 0.040278 -0.002853 0.008008 -0.003540 -0.010963 -0.002366 -0.011230 0.001062 0.010167 1.764980 1.652919 -0.251684 0.200954 2.123227 -0.253100 1.518794 -0.000011 26 H 2.527806 18.084930 3.823261 0.120468 1.257058 0.10037485E+02 0.10501936E+03 1.984396 1.902912 -1.257223 2.290479 0.994423 3.754513 11.100371 0.432731 1.352831 -0.694303 -0.015918 0.027118 -0.018726 0.036599 -0.002243 0.010869 -0.006591 -0.008560 -0.022310 -0.016100 0.002394 0.013706 1.998081 1.859843 -0.194463 0.253564 2.322970 -0.308399 1.811430 -0.000045 27 H 6.157846 13.165095 6.487527 0.130020 1.059509 0.76978556E+01 0.75801315E+02 1.801627 1.687266 -1.251726 2.302698 0.994429 3.633884 10.618788 0.448509 1.386846 -0.686083 -0.013751 0.029533 0.024036 0.040485 -0.001602 -0.009970 0.004535 -0.009278 0.003902 -0.012613 0.001206 0.011406 1.863821 1.718785 -0.255033 -0.249377 2.240257 0.378373 1.632421 0.000032 28 H 7.858109 9.642564 4.000472 0.143837 0.807047 0.56724626E+01 0.51872055E+02 1.519077 1.462325 -0.934379 2.468642 0.998343 3.331739 9.453291 0.473802 1.413668 -0.681228 0.012860 -0.029810 -0.026795 0.042095 -0.001568 -0.007809 0.006173 -0.006453 -0.013683 -0.011716 0.000897 0.010819 1.546128 1.423977 -0.185931 -0.207821 1.740488 0.287824 1.473919 0.000010 29 H 8.153849 11.020351 18.786329 0.126621 0.993647 0.72237785E+01 0.70210248E+02 1.738864 1.644376 -1.267857 2.290330 0.994506 3.681221 10.786475 0.448953 1.403684 -0.682081 -0.021058 0.024458 -0.024289 0.040393 -0.007115 0.006424 -0.005908 0.005044 -0.004756 -0.007657 -0.005714 0.013371 1.790977 1.731546 -0.173437 0.347475 1.655114 -0.393302 1.986271 -0.000320 30 H 0.350427 4.802742 3.841593 0.122267 0.997071 0.72447945E+01 0.70262058E+02 1.727425 1.634097 -1.115952 2.360584 0.995768 3.617266 10.487995 0.456931 1.382168 -0.686704 0.011659 -0.027582 -0.026938 0.040278 -0.002853 -0.008008 0.003540 -0.010963 -0.002366 -0.011230 0.001062 0.010167 1.764979 1.652918 -0.251684 -0.200953 2.123227 0.253100 1.518793 -0.000011 31 H -1.283554 8.327225 6.361239 0.120466 1.257058 0.10037479E+02 0.10501927E+03 1.984395 1.902911 -1.257224 2.290479 0.994423 3.754511 11.100358 0.432731 1.352831 -0.694303 -0.015918 0.027118 0.018726 0.036599 -0.002243 -0.010869 0.006591 -0.008560 -0.022310 -0.016100 0.002394 0.013706 1.998080 1.859842 -0.194463 -0.253564 2.322969 0.308399 1.811430 -0.000043 32 H 5.276232 16.108019 16.672027 0.130020 1.059506 0.76978294E+01 0.75800986E+02 1.801624 1.687262 -1.251724 2.302699 0.994429 3.633877 10.618760 0.448509 1.386846 -0.686083 0.013751 -0.029533 0.024036 0.040485 -0.001602 0.009970 -0.004535 -0.009278 0.003902 -0.012613 0.001206 0.011406 1.863818 1.718782 -0.255032 0.249377 2.240254 -0.378373 1.632419 0.000031 33 H 6.873250 0.115141 14.184972 0.143840 0.807044 0.56724407E+01 0.51871802E+02 1.519073 1.462322 -0.934378 2.468644 0.998343 3.331729 9.453256 0.473803 1.413667 -0.681228 -0.012860 0.029810 -0.026795 0.042095 -0.001568 0.007809 -0.006173 -0.006454 -0.013683 -0.011716 0.000897 0.010819 1.546124 1.423973 -0.185931 0.207820 1.740484 -0.287823 1.473915 0.000010 34 H 3.280229 18.252762 8.601829 0.126619 0.993644 0.72237477E+01 0.70209875E+02 1.738861 1.644374 -1.267855 2.290332 0.994506 3.681212 10.786444 0.448953 1.403686 -0.682081 0.021058 -0.024457 -0.024289 0.040393 -0.007115 -0.006424 0.005908 0.005044 -0.004756 -0.007657 -0.005714 0.013371 1.790975 1.731543 -0.173437 -0.347474 1.655112 0.393302 1.986268 -0.000319 35 H 3.460932 4.954962 14.026093 0.122267 0.997068 0.72447672E+01 0.70261730E+02 1.727422 1.634095 -1.115950 2.360586 0.995768 3.617259 10.487971 0.456931 1.382169 -0.686704 -0.011659 0.027582 -0.026938 0.040278 -0.002853 0.008008 -0.003540 -0.010962 -0.002366 -0.011230 0.001062 0.010167 1.764976 1.652915 -0.251683 0.200953 2.123222 -0.253099 1.518791 -0.000011 36 H 5.094913 1.430479 16.545739 0.120465 1.257054 0.10037441E+02 0.10501880E+03 1.984394 1.902909 -1.257221 2.290481 0.994423 3.754505 11.100344 0.432731 1.352834 -0.694303 0.015918 -0.027118 0.018726 0.036599 -0.002243 0.010869 -0.006591 -0.008560 -0.022310 -0.016100 0.002394 0.013706 1.998078 1.859840 -0.194463 0.253564 2.322967 -0.308399 1.811428 -0.000043 37 C 1.211667 9.367787 15.059413 -0.007665 38.670421 0.43612681E+03 0.10187936E+05 9.936363 6.944763 0.010385 2.014197 0.998978 26.905657 75.313292 0.632265 0.414699 -1.072988 -0.006670 -0.039764 0.018451 0.044341 -0.007330 0.032470 -0.004078 0.018290 0.073794 -0.027444 -0.019402 0.046846 12.400659 11.654972 2.679336 -4.170791 17.833775 0.316477 7.713231 0.002614 38 C 1.742359 8.295025 14.326536 -0.046583 39.508179 0.44730285E+03 0.10528477E+05 10.081882 7.049679 0.043601 2.021614 0.999003 27.471252 77.504387 0.624560 0.416647 -1.070392 -0.024207 -0.012130 0.031393 0.041457 0.000695 0.005358 0.009410 -0.005795 0.079378 -0.016840 -0.012521 0.029361 12.386665 14.733096 1.730307 -4.777822 14.845139 1.191374 7.581761 0.001469 39 C 1.144843 7.048771 14.403327 -0.124868 36.738355 0.44963867E+03 0.10729952E+05 9.796898 7.198134 -0.054696 1.953383 0.999398 30.149293 89.199926 0.593970 0.432123 -1.047558 0.004083 0.013389 0.025157 0.028789 -0.020489 0.013091 0.008006 -0.005900 0.075349 -0.036958 0.007864 0.029094 11.578694 12.746503 3.612705 -4.086802 14.616127 0.136875 7.373451 0.001063 40 C 0.065950 6.835467 15.259233 -0.067637 42.630670 0.47041113E+03 0.11243602E+05 10.691755 7.272964 -0.029346 1.990887 0.999105 28.247035 81.031925 0.607717 0.421674 -1.064255 0.038081 0.028062 0.005472 0.047620 0.000716 0.007855 0.007527 0.015445 0.053633 -0.018283 -0.003801 0.022084 13.568680 12.520943 2.981402 -4.417200 19.890760 1.320689 8.294338 0.002833 41 C -0.462763 7.896520 15.996183 0.023329 39.205550 0.45169699E+03 0.10681826E+05 10.123221 7.159764 -0.181847 1.946570 0.998823 27.378234 77.991799 0.608592 0.425580 -1.062347 0.044758 0.011929 0.001291 0.046339 -0.013684 0.046823 -0.011485 0.016711 0.042839 -0.039895 -0.019302 0.059197 12.460445 14.010874 1.716499 -5.419248 14.624870 1.373583 8.745592 0.016575 42 C 0.116266 9.161704 15.883746 -0.129828 34.321610 0.44199775E+03 0.10457702E+05 9.301454 7.111619 0.171759 2.042276 0.998935 29.123476 84.606886 0.603312 0.429090 -1.053902 0.018960 -0.017274 0.014695 0.029560 -0.022544 0.023263 0.006922 0.006544 0.053105 -0.039395 0.006317 0.033079 10.853898 11.847594 3.335968 -4.153796 13.195928 -0.187693 7.518171 0.001840 43 C 1.748978 10.757089 14.912756 0.664675 20.444429 0.23152629E+03 0.47600368E+04 7.232900 5.611890 -0.442910 1.935872 0.997908 22.126647 64.212917 0.584046 0.510093 -0.988157 0.019650 0.062435 0.004986 0.065644 -0.072276 -0.011106 -0.000753 0.168133 -0.157991 -0.085184 -0.052555 0.137738 8.340288 5.296020 2.435756 -0.044310 12.294772 -0.593443 7.430071 0.000544 44 C 3.062122 8.401188 13.620750 0.609375 23.048499 0.26337980E+03 0.55633362E+04 7.613439 5.864816 -0.280748 1.954757 0.999320 23.236155 67.202290 0.592101 0.489731 -1.003464 0.028252 -0.010108 -0.014155 0.033177 -0.029471 0.071736 -0.048460 -0.182488 0.036561 -0.132946 0.006942 0.126004 8.652141 11.556236 0.902316 -2.258932 6.861909 1.943925 7.538277 -0.000309 45 C -0.433507 5.441872 15.451923 0.652096 22.464758 0.23877521E+03 0.49481833E+04 7.675810 5.691475 -0.349496 1.957751 0.998568 22.491922 65.581459 0.580976 0.508735 -0.988590 -0.007623 -0.064439 0.002277 0.064928 -0.055247 0.010780 0.008830 0.184982 -0.173026 -0.083892 -0.053014 0.136906 9.113410 6.130501 2.554443 -1.682812 13.677890 1.162602 7.531839 0.000539 46 C 9.241695 7.709953 16.871846 0.589074 22.151042 0.25430719E+03 0.53091039E+04 7.348804 5.731409 -0.250847 1.978662 0.998911 22.665491 64.542341 0.605687 0.484390 -1.009198 -0.060696 -0.023654 0.010045 0.065912 -0.005524 -0.008601 -0.004465 -0.169013 -0.245531 -0.083834 -0.041859 0.125693 8.333708 10.640604 0.416113 -1.127321 4.696723 0.770346 9.663798 0.001455 47 C -0.303412 10.003989 0.257260 0.027442 36.929753 0.45458435E+03 0.10827028E+05 9.903222 7.305996 -0.373267 1.896760 0.997987 27.576247 80.275235 0.584031 0.440327 -1.047522 -0.039380 -0.001375 -0.005500 0.039786 -0.019432 -0.033162 0.041995 -0.062121 0.022047 -0.053160 -0.019537 0.072697 11.721671 14.976792 2.155102 2.224706 8.645162 -3.440664 11.543059 0.064136 48 C -0.973016 10.754942 19.671565 -0.019987 37.013434 0.44219627E+03 0.10414615E+05 9.767384 7.083647 -0.006886 2.019357 0.998589 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18.847436 0.632830 22.692050 0.25287566E+03 0.53119215E+04 7.631185 5.824330 -0.379900 1.934759 0.998648 23.094098 67.621444 0.579623 0.503056 -0.992148 0.058606 0.023441 -0.012828 0.064410 -0.026423 0.019886 0.108656 -0.013520 0.186526 -0.112617 -0.023270 0.135887 8.693250 10.011242 0.712619 -0.722505 7.890523 -3.659258 8.177985 -0.000258 52 C -1.739275 13.150849 14.408420 0.010652 39.114137 0.45591495E+03 0.10830616E+05 10.199394 7.238699 -0.177486 1.951854 0.998889 27.592991 79.354137 0.598230 0.430991 -1.056654 -0.032182 -0.013403 0.026105 0.043552 -0.010782 0.040455 -0.018672 0.005033 0.101830 -0.037398 -0.025152 0.062551 12.453508 14.361789 2.660421 -5.166543 14.759246 -0.122189 8.239488 0.012102 53 C -2.244916 14.224001 15.151481 -0.041393 41.341187 0.46019973E+03 0.10938915E+05 10.527887 7.219107 -0.027177 2.002214 0.998845 27.727212 79.311001 0.606773 0.424670 -1.062414 -0.015412 -0.039715 0.022634 0.048240 -0.004110 0.013504 -0.002395 0.005018 0.076856 -0.018360 -0.012050 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0.996735 29.913317 82.456839 0.639269 0.372340 -1.123995 0.024537 -0.024282 -0.079571 0.086737 0.000366 -0.022857 0.005195 -0.024063 -0.254441 -0.089369 0.034726 0.054643 10.806557 18.168437 0.092863 -2.248600 7.480281 -0.698279 6.770953 0.091978 204 O 2.230776 17.529131 12.469902 -0.473774 28.827850 0.43814382E+03 0.10001229E+05 7.387436 6.456277 0.733160 2.300547 0.998482 26.227482 67.041732 0.752126 0.356762 -1.141487 -0.029690 -0.015150 -0.005434 0.033772 -0.012747 -0.011465 0.002759 -0.171561 0.094230 -0.103364 0.032016 0.071347 8.026308 5.239414 -0.121874 0.344168 5.308781 -1.945047 13.530729 0.021005 205 O 8.579999 1.459753 8.874977 -0.562054 39.321016 0.63309529E+03 0.15942975E+05 9.369375 7.949474 0.094010 2.046169 0.996778 29.598262 81.097553 0.649781 0.374317 -1.120871 -0.017259 -0.010065 0.060422 0.063640 0.007231 0.010388 -0.016262 -0.149354 0.068535 -0.087594 0.018533 0.069060 10.322602 7.402288 1.799420 -1.658384 9.839931 -4.702881 13.725588 0.109179 206 O 5.767949 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0.072365 0.110030 9.795501 8.694698 -2.804965 -2.792984 10.357859 4.520965 10.333947 0.000814 209 O 7.660614 3.831265 16.348770 -0.532054 38.669114 0.61250331E+03 0.15267373E+05 9.230413 7.767879 0.132281 2.086899 0.996313 28.262281 76.548405 0.665154 0.369426 -1.126776 -0.014605 0.010908 0.057108 0.059947 0.009265 -0.024306 0.015542 -0.018060 -0.221122 -0.081555 0.031507 0.050048 10.201416 17.077588 1.075278 -2.179317 7.447983 -0.319014 6.078678 0.092344 210 O 6.588790 3.104316 18.156519 -0.617015 36.419762 0.62007193E+03 0.15573239E+05 8.845090 7.875215 0.223644 2.067477 0.997965 30.572304 84.345012 0.650212 0.375071 -1.117489 0.009679 0.031269 -0.050679 0.060331 -0.031880 -0.038358 0.034428 -0.242509 0.062092 -0.142896 0.013289 0.129607 9.145411 6.609473 -0.041339 0.303150 6.347872 -1.250307 14.478889 0.004661 211 O 5.790856 6.146573 16.753706 -0.460719 32.364735 0.47123695E+03 0.10990279E+05 8.217300 6.769521 0.323672 2.181682 0.997215 26.276354 68.624861 0.720160 0.364677 -1.131519 0.036761 -0.022499 0.012038 0.044749 -0.013541 0.020810 0.021234 0.100086 0.071783 -0.070022 0.017020 0.053002 9.623381 7.436476 3.164224 2.950745 11.817755 3.896200 9.615912 0.037117 212 O 5.343448 6.661780 14.642256 -0.731497 49.160143 0.83345597E+03 0.22480793E+05 10.822011 9.139980 -0.037668 1.969560 0.997692 32.615503 92.469653 0.604141 0.375871 -1.119774 -0.072038 -0.062332 0.103527 0.140686 -0.050139 -0.003382 -0.051816 0.112972 -0.155106 -0.100930 -0.002125 0.103055 11.676512 8.063709 0.273530 1.247705 16.440205 -4.723794 10.525623 0.001822 213 O 1.683579 3.465937 12.622873 -0.638982 30.850334 0.51059044E+03 0.12149928E+05 7.711874 6.956954 0.719921 2.249453 0.998602 28.971354 76.441133 0.724116 0.355465 -1.138718 0.117075 -0.003551 0.006256 0.117296 -0.043647 -0.040601 0.011192 -0.124081 0.166582 -0.111255 0.032026 0.079229 7.956618 7.372331 -0.796414 1.155099 6.736433 -1.470331 9.761091 -0.000072 214 O 0.974813 2.167186 14.248115 -0.646131 41.757827 0.69637082E+03 0.17888969E+05 9.678795 8.289263 0.209406 2.081767 0.996053 30.045649 82.091382 0.644375 0.370018 -1.128517 0.058882 -0.029387 0.053390 0.084741 0.026550 -0.083571 -0.008163 -0.081448 -0.129882 -0.116347 0.032338 0.084009 10.871357 16.615638 2.385324 -1.643700 9.385414 -1.180811 6.613018 0.001722 215 O -0.317233 19.373337 16.110046 -0.754214 52.612075 0.89417427E+03 0.24627373E+05 11.438451 9.548868 -0.249395 1.887960 0.998128 33.895713 98.159253 0.581564 0.382396 -1.111296 0.024961 0.071616 -0.124941 0.146158 -0.028830 -0.020773 -0.049624 0.146930 -0.185528 -0.108319 -0.002329 0.110648 12.589856 10.111419 3.977587 -3.474198 14.617626 -5.275466 13.040523 0.000824 216 O 3.016512 0.126850 13.897972 -0.470373 35.197201 0.55422261E+03 0.13436600E+05 8.632629 7.361110 0.092247 2.108681 0.994492 26.582772 70.372250 0.689076 0.366635 -1.132024 0.007908 0.008546 -0.014745 0.018787 -0.044094 0.003919 0.022836 0.056650 0.056557 -0.067436 0.021915 0.045521 9.562518 5.927281 0.307560 0.194985 11.427903 3.702496 11.332371 0.037487 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.979883 The total net atomic charge of the unit cell is -0.000005 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= 215176 The rms potential error without charges in kcal/mol is= 25.48808 The rms potential error with partial charges in kcal/mol is= 4.25013 The RRMSE value at monopole order= 0.16675 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.23925 The RRMSE value at monopole order with cloud penetration is= 0.16632 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76612 The RRMSE value at dipole order= 0.03006 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75175 The RRMSE value at dipole order with cloud penetration= 0.02949 ****************************************************** 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.