170 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.641400 0.000000 0.000000 }, { 0.000000 12.386800 0.000000 }, { 0.000000 0.000000 18.843300 }] Pr 2.784854 6.193400 0.000000 2.200691 Pr 7.856546 0.000000 9.421650 2.200691 Zn 0.020644 8.210838 13.443187 0.721168 Zn 5.335492 10.845015 15.134373 0.711770 Zn 0.020644 4.175962 5.400113 0.721164 Zn 5.335492 1.541785 3.708927 0.711771 Zn -0.020644 10.369362 4.021537 0.721167 Zn 5.305908 7.735185 5.712723 0.711770 Zn -0.020644 2.017438 14.821763 0.721170 Zn 5.305908 4.651615 13.130577 0.711770 H 2.767828 10.194336 13.052754 0.107341 H 2.559257 2.649537 12.736186 0.102657 H 5.535656 11.757551 18.065072 0.083329 H 5.046152 1.739107 15.006804 0.099102 H 5.052537 3.151202 17.009847 0.122712 H 8.772770 6.349474 11.778947 0.090826 H 1.154592 4.165681 10.797211 0.109133 H 2.008032 5.913458 12.223649 0.111735 H 2.767828 2.192464 5.790546 0.107345 H 2.559257 9.737263 6.107114 0.102659 H 5.535656 0.629249 0.778228 0.083329 H 5.046152 10.647693 3.836496 0.099102 H 5.052537 9.235598 1.833453 0.122714 H 8.772770 6.037326 7.064353 0.090821 H 1.154592 8.221119 8.046089 0.109127 H 2.008032 6.473342 6.619651 0.111730 H 7.873572 8.385864 3.631104 0.107345 H 8.082143 3.543863 3.314536 0.102659 H 5.105744 6.822649 8.643422 0.083329 H 5.595248 4.454293 5.585154 0.099102 H 5.588863 3.042198 7.588197 0.122713 H 1.868630 12.230726 2.357297 0.090827 H 9.486808 2.027719 1.375561 0.109134 H 8.633368 0.279942 2.801999 0.111736 H 7.873572 4.000936 15.212196 0.107340 H 8.082143 8.842937 15.528764 0.102657 H 5.105744 5.564151 10.199878 0.083329 H 5.595248 7.932507 13.258146 0.099102 H 5.588863 9.344602 11.255103 0.122712 H 1.868630 0.156074 16.486003 0.090829 H 9.486808 10.359081 17.467739 0.109137 H 8.633368 12.106858 16.041301 0.111738 C 4.142697 8.934599 17.019269 0.608470 C 3.255204 8.976714 15.809529 -0.007317 C 2.736968 9.721161 13.851710 0.181105 C 2.098484 8.375954 15.415704 -0.021186 C 1.103513 7.490298 16.039417 0.595756 C 1.250365 3.810180 16.714007 0.596105 C 2.105933 3.774258 15.517458 -0.009338 C 2.607143 3.102893 13.546448 0.189843 C 3.293513 4.378734 15.133054 -0.035062 C 4.308703 5.255719 15.803876 0.602381 C 5.414344 0.135016 17.548765 0.173516 C 5.150438 1.422005 15.875480 0.045256 C 5.150438 2.225908 16.985351 0.021133 C 9.630467 6.007598 11.699805 0.223723 C 0.627843 4.830852 11.174077 0.059215 C 1.117347 5.803216 11.971148 0.041443 C 4.142697 3.452201 1.824031 0.608470 C 3.255204 3.410086 3.033771 -0.007318 C 2.736968 2.665639 4.991590 0.181099 C 2.098484 4.010846 3.427596 -0.021188 C 1.103513 4.896502 2.803883 0.595759 C 1.250365 8.576620 2.129293 0.596105 C 2.105933 8.612542 3.325842 -0.009338 C 2.607143 9.283907 5.296852 0.189844 C 3.293513 8.008066 3.710246 -0.035062 C 4.308703 7.131081 3.039424 0.602380 C 5.414344 12.251784 1.294535 0.173513 C 5.150438 10.964795 2.967820 0.045252 C 5.150438 10.160892 1.857949 0.021130 C 9.630467 6.379202 7.143495 0.223734 C 0.627843 7.555948 7.669223 0.059224 C 1.117347 6.583584 6.872152 0.041456 C 6.498703 9.645601 7.597619 0.608472 C 7.386196 9.603486 6.387879 -0.007318 C 7.904432 8.859039 4.430060 0.181100 C 8.542916 10.204246 5.994054 -0.021188 C 9.537887 11.089902 6.617767 0.595759 C 9.391036 2.383220 7.292357 0.596106 C 8.535467 2.419142 6.095808 -0.009338 C 8.034257 3.090507 4.124798 0.189843 C 7.347887 1.814666 5.711404 -0.035062 C 6.332697 0.937681 6.382226 0.602380 C 5.227056 6.058384 8.127115 0.173516 C 5.490962 4.771395 6.453830 0.045253 C 5.490962 3.967492 7.563701 0.021133 C 1.010933 0.185802 2.278155 0.223718 C 10.013557 1.362548 1.752427 0.059209 C 9.524053 0.390184 2.549498 0.041442 C 6.498703 2.741199 11.245681 0.608470 C 7.386196 2.783314 12.455421 -0.007318 C 7.904432 3.527761 14.413240 0.181105 C 8.542916 2.182554 12.849246 -0.021186 C 9.537887 1.296898 12.225533 0.595757 C 9.391036 10.003580 11.550943 0.596106 C 8.535467 9.967658 12.747492 -0.009338 C 8.034257 9.296293 14.718502 0.189842 C 7.347887 10.572134 13.131896 -0.035062 C 6.332697 11.449119 12.461074 0.602381 C 5.227056 6.328416 10.716185 0.173519 C 5.490962 7.615405 12.389470 0.045256 C 5.490962 8.419308 11.279599 0.021135 C 1.010933 12.200998 16.565145 0.223716 C 10.013557 11.024252 17.090873 0.059208 C 9.524053 11.996616 16.293802 0.041438 N 3.648936 9.842551 14.814602 -0.307176 N 1.764344 8.841698 14.156971 -0.305928 N 1.709009 2.971593 14.494266 -0.295461 N 3.595729 3.946434 13.851710 -0.315800 N 0.088324 6.576152 12.327287 -0.286109 N 5.301545 0.143687 16.182626 -0.288713 N 5.324957 1.391038 18.046228 -0.239672 N 9.917785 4.917560 10.968685 -0.311785 N 3.648936 2.544249 4.028698 -0.307170 N 1.764344 3.545102 4.686329 -0.305922 N 1.709009 9.415207 4.349034 -0.295460 N 3.595729 8.440366 4.991590 -0.315800 N 0.088324 5.810648 6.516013 -0.286115 N 5.301545 12.243113 2.660674 -0.288713 N 5.324957 10.995762 0.797072 -0.239673 N 9.917785 7.469240 7.874615 -0.311798 N 6.992464 8.737649 5.392952 -0.307170 N 8.877056 9.738502 4.735321 -0.305923 N 8.932391 3.221807 5.072616 -0.295460 N 7.045671 2.246966 4.430060 -0.315800 N 10.553076 12.004048 2.905637 -0.286109 N 5.339855 6.049713 6.760976 -0.288713 N 5.316443 4.802362 8.624578 -0.239676 N 0.723615 1.275840 1.547035 -0.311785 N 6.992464 3.649151 13.450348 -0.307175 N 8.877056 2.648298 14.107979 -0.305928 N 8.932391 9.164993 13.770684 -0.295461 N 7.045671 10.139834 14.413240 -0.315800 N 10.553076 0.382752 15.937663 -0.286106 N 5.339855 6.337087 12.082324 -0.288713 N 5.316443 7.584438 10.218722 -0.239675 N 0.723615 11.110960 17.296265 -0.311779 O 3.859636 8.244654 17.993467 -0.580335 O 5.208965 9.633214 16.945780 -0.471143 O 1.258878 7.038180 17.181321 -0.582722 O 0.062784 7.226459 15.351637 -0.479783 O 0.101093 3.276309 16.576451 -0.466367 O 1.614300 4.325471 17.780538 -0.566223 O 4.179942 5.587685 16.985351 -0.632746 O 5.286648 5.582731 15.084062 -0.495197 O 3.859636 4.142146 0.849833 -0.580334 O 5.208965 2.753586 1.897520 -0.471143 O 1.258878 5.348620 1.661979 -0.582723 O 0.062784 5.160341 3.491663 -0.479785 O 0.101093 9.110491 2.266849 -0.466367 O 1.614300 8.061329 1.062762 -0.566222 O 4.179942 6.799115 1.857949 -0.632746 O 5.286648 6.804069 3.759238 -0.495198 O 6.781764 10.335546 8.571817 -0.580336 O 5.432435 8.946986 7.524130 -0.471145 O 9.382522 11.542020 7.759671 -0.582723 O 10.578616 11.353741 5.929987 -0.479786 O 10.540307 2.917091 7.154801 -0.466367 O 9.027100 1.867929 8.358888 -0.566223 O 6.461458 0.605715 7.563701 -0.632746 O 5.354752 0.610669 5.662412 -0.495197 O 6.781764 2.051254 10.271483 -0.580335 O 5.432435 3.439814 11.319170 -0.471142 O 9.382522 0.844780 11.083629 -0.582722 O 10.578616 1.033059 12.913313 -0.479784 O 10.540307 9.469709 11.688499 -0.466367 O 9.027100 10.518871 10.484412 -0.566224 O 6.461458 11.781085 11.279599 -0.632746 O 5.354752 11.776131 13.180888 -0.495198 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 2.784854 6.193400 0.000000 2.200691 192.085613 0.36917134E+04 0.13071263E+06 20.984667 15.629075 3.470893 2.727834 0.995992 82.760016 193.922065 0.697183 0.248125 -1.372929 -0.005853 -0.000001 0.000000 0.005853 0.000000 -0.000000 0.009382 0.224862 -0.484500 -0.162175 -0.031007 0.193181 26.772724 14.678140 0.000001 0.000006 27.135123 0.599755 38.504909 0.004205 2 Pr 7.856546 0.000000 9.421650 2.200691 192.085613 0.36917127E+04 0.13071260E+06 20.984668 15.629074 3.470886 2.727832 0.995992 82.760004 193.922043 0.697183 0.248125 -1.372929 0.005853 0.000000 0.000000 0.005853 -0.000000 -0.000000 -0.009382 0.224864 -0.484502 -0.162175 -0.031007 0.193182 26.772730 14.678140 -0.000004 0.000009 27.135092 -0.599767 38.504959 0.004210 3 Zn 0.020644 8.210838 13.443187 0.721168 108.688678 0.21368525E+04 0.70136098E+05 18.304220 14.904119 0.539001 2.001360 0.996813 49.463779 136.144742 0.478707 0.389825 -1.153872 -0.003378 0.005197 0.002944 0.006862 0.034195 -0.022475 -0.061321 -0.010997 0.099229 -0.061867 -0.027503 0.089370 21.521933 25.576111 -5.325555 7.747550 20.359148 1.719044 18.630539 0.084646 4 Zn 5.335492 10.845015 15.134373 0.711770 116.598502 0.21609576E+04 0.71122759E+05 19.125537 14.958305 0.583631 2.009378 0.997664 49.725247 137.029564 0.479285 0.388284 -1.155075 -0.000137 0.001108 0.003957 0.004112 -0.030591 0.036123 -0.073828 -0.015039 0.224084 -0.074234 -0.051197 0.125430 23.521440 28.164524 3.872191 -8.740166 21.362261 4.158815 21.037536 0.061340 5 Zn 0.020644 4.175962 5.400113 0.721164 108.688649 0.21368557E+04 0.70136225E+05 18.304219 14.904133 0.539002 2.001359 0.996813 49.463811 136.144830 0.478707 0.389825 -1.153872 -0.003381 -0.005199 -0.002946 0.006866 -0.034198 0.022472 -0.061321 -0.010997 0.099233 -0.061871 -0.027500 0.089370 21.521921 25.576164 5.325548 -7.747585 20.359058 1.718987 18.630541 0.084636 6 Zn 5.335492 1.541785 3.708927 0.711771 116.598446 0.21609566E+04 0.71122725E+05 19.125540 14.958309 0.583624 2.009376 0.997664 49.725224 137.029544 0.479285 0.388285 -1.155074 -0.000136 -0.001108 -0.003958 0.004113 0.030590 -0.036123 -0.073829 -0.015039 0.224082 -0.074233 -0.051197 0.125430 23.521438 28.164490 -3.872193 8.740172 21.362269 4.158809 21.037555 0.061344 7 Zn -0.020644 10.369362 4.021537 0.721167 108.688674 0.21368528E+04 0.70136105E+05 18.304213 14.904117 0.539002 2.001360 0.996813 49.463788 136.144727 0.478707 0.389825 -1.153872 0.003379 -0.005196 0.002944 0.006862 0.034194 0.022474 0.061321 -0.010999 0.099232 -0.061866 -0.027503 0.089369 21.521918 25.576071 -5.325541 -7.747555 20.359125 -1.719042 18.630558 0.084638 8 Zn 5.305908 7.735185 5.712723 0.711770 116.598346 0.21609551E+04 0.71122673E+05 19.125544 14.958316 0.583621 2.009375 0.997664 49.725192 137.029521 0.479284 0.388285 -1.155074 0.000136 -0.001109 0.003959 0.004114 -0.030591 -0.036123 0.073828 -0.015037 0.224079 -0.074233 -0.051196 0.125429 23.521434 28.164433 3.872190 8.740172 21.362297 -4.158810 21.037572 0.061339 9 Zn -0.020644 2.017438 14.821763 0.721170 108.688555 0.21368482E+04 0.70135931E+05 18.304219 14.904115 0.538993 2.001359 0.996813 49.463712 136.144600 0.478706 0.389825 -1.153871 0.003378 0.005195 -0.002943 0.006860 -0.034194 -0.022476 0.061320 -0.010996 0.099226 -0.061865 -0.027503 0.089369 21.521933 25.576064 5.325551 7.747533 20.359182 -1.719075 18.630553 0.084642 10 Zn 5.305908 4.651615 13.130577 0.711770 116.598348 0.21609543E+04 0.71122637E+05 19.125538 14.958308 0.583622 2.009375 0.997664 49.725190 137.029469 0.479284 0.388285 -1.155074 0.000137 0.001109 -0.003958 0.004113 0.030591 0.036123 0.073828 -0.015038 0.224082 -0.074234 -0.051196 0.125430 23.521436 28.164486 -3.872186 -8.740166 21.362278 -4.158816 21.037545 0.061340 11 H 2.767828 10.194336 13.052754 0.107341 1.213061 0.88627992E+01 0.88532038E+02 1.838431 1.716285 -0.844275 2.489397 0.999243 3.341294 9.184971 0.491969 1.246347 -0.719535 -0.000495 0.030885 -0.049670 0.058492 0.010382 0.007039 -0.014282 0.000002 0.038423 -0.023260 0.002768 0.020493 1.852811 1.575669 0.031562 -0.051922 1.750035 -0.464638 2.232730 -0.000119 12 H 2.559257 2.649537 12.736186 0.102657 1.215575 0.88513053E+01 0.88239187E+02 1.827491 1.704920 -0.805544 2.503375 0.999449 3.336308 9.111553 0.498907 1.231493 -0.722916 -0.000925 -0.031182 -0.050015 0.058946 0.010743 -0.006542 0.013947 -0.000571 0.039560 -0.023223 0.002737 0.020486 1.841693 1.556290 0.026182 0.070133 1.703994 0.408384 2.264794 -0.000228 13 H 5.535656 11.757551 18.065072 0.083329 1.305209 0.88070325E+01 0.88843546E+02 1.946803 1.706713 -1.449769 2.140609 0.994880 4.124621 11.826501 0.489539 1.240288 -0.712244 0.006681 -0.029431 0.014933 0.033672 -0.007995 0.002594 0.014002 0.005894 0.002484 -0.018348 0.004336 0.014012 2.061762 1.407284 -0.047448 0.037319 2.243239 -0.630437 2.534764 0.001958 14 H 5.046152 1.739107 15.006804 0.099102 1.032876 0.73901900E+01 0.72026292E+02 1.759425 1.644369 -1.192075 2.312471 0.994637 3.751984 10.904072 0.458033 1.372063 -0.687992 -0.005718 0.014536 -0.042420 0.045205 -0.002090 0.001889 -0.003650 -0.015044 0.033149 -0.013413 0.000834 0.012579 1.803029 1.448360 -0.084332 0.042997 1.651368 -0.409116 2.309358 0.001351 15 H 5.052537 3.151202 17.009847 0.122712 1.129890 0.77743924E+01 0.76605262E+02 1.862822 1.682859 -1.220481 2.310874 0.995034 3.654025 10.617951 0.455044 1.366030 -0.689934 -0.001691 0.044746 0.008106 0.045506 0.004091 0.001272 0.001534 -0.027157 0.006140 -0.015267 0.001853 0.013414 1.948780 1.469349 -0.257557 0.003610 2.845614 -0.068945 1.531377 -0.000216 16 H 8.772770 6.349474 11.778947 0.090826 0.988965 0.69245615E+01 0.65580705E+02 1.638702 1.540050 -0.758012 2.519955 0.999682 3.393713 9.336506 0.503516 1.284425 -0.708166 -0.053187 0.016087 -0.001473 0.055586 -0.005179 0.005406 0.007666 0.017731 -0.033742 -0.017566 0.001242 0.016324 1.662097 2.235162 -0.326705 -0.048680 1.469668 0.031591 1.281459 0.002419 17 H 1.154592 4.165681 10.797211 0.109133 1.085071 0.77843639E+01 0.74883734E+02 1.669531 1.579586 -0.728553 2.539708 0.999833 3.169696 8.405360 0.529721 1.201974 -0.729904 0.022324 -0.035906 -0.021805 0.047572 -0.006555 -0.000747 0.016018 0.003442 -0.038536 -0.022580 0.004625 0.017955 1.675793 1.651376 -0.368394 -0.185891 1.821092 0.273506 1.554911 0.000505 18 H 2.008032 5.913458 12.223649 0.111735 1.006512 0.70343037E+01 0.67318171E+02 1.697123 1.581379 -0.953452 2.430556 0.998064 3.504586 9.899693 0.480079 1.333160 -0.697063 0.043003 0.004888 0.011104 0.044681 -0.000285 0.002437 0.011144 0.016414 -0.023627 -0.017502 0.004965 0.012538 1.738154 2.412559 0.069390 0.302922 1.372314 0.013587 1.429589 0.000082 19 H 2.767828 2.192464 5.790546 0.107345 1.213058 0.88627782E+01 0.88531773E+02 1.838427 1.716281 -0.844279 2.489396 0.999243 3.341290 9.184956 0.491970 1.246345 -0.719535 -0.000495 -0.030885 0.049670 0.058492 -0.010382 -0.007039 -0.014282 0.000002 0.038423 -0.023260 0.002767 0.020493 1.852808 1.575666 -0.031562 0.051921 1.750031 -0.464636 2.232725 -0.000118 20 H 2.559257 9.737263 6.107114 0.102659 1.215568 0.88512379E+01 0.88238302E+02 1.827480 1.704910 -0.805537 2.503377 0.999449 3.336295 9.111491 0.498911 1.231488 -0.722917 -0.000926 0.031182 0.050015 0.058946 -0.010743 0.006542 0.013947 -0.000571 0.039559 -0.023222 0.002737 0.020486 1.841682 1.556281 -0.026182 -0.070132 1.703984 0.408382 2.264780 -0.000229 21 H 5.535656 0.629249 0.778228 0.083329 1.305210 0.88070406E+01 0.88843643E+02 1.946804 1.706713 -1.449773 2.140607 0.994880 4.124622 11.826503 0.489539 1.240287 -0.712244 0.006681 0.029431 -0.014933 0.033672 0.007995 -0.002594 0.014002 0.005894 0.002484 -0.018348 0.004336 0.014012 2.061763 1.407285 0.047448 -0.037319 2.243240 -0.630438 2.534765 0.001958 22 H 5.046152 10.647693 3.836496 0.099102 1.032877 0.73902023E+01 0.72026462E+02 1.759428 1.644372 -1.192084 2.312467 0.994637 3.751990 10.904103 0.458031 1.372066 -0.687991 -0.005718 -0.014536 0.042420 0.045205 0.002090 -0.001889 -0.003650 -0.015044 0.033149 -0.013413 0.000834 0.012579 1.803032 1.448363 0.084332 -0.042997 1.651372 -0.409116 2.309363 0.001355 23 H 5.052537 9.235598 1.833453 0.122714 1.129887 0.77743678E+01 0.76604972E+02 1.862819 1.682857 -1.220484 2.310874 0.995034 3.654020 10.617939 0.455044 1.366032 -0.689934 -0.001691 -0.044746 -0.008107 0.045506 -0.004091 -0.001272 0.001534 -0.027157 0.006141 -0.015267 0.001853 0.013414 1.948777 1.469347 0.257556 -0.003610 2.845609 -0.068944 1.531375 -0.000212 24 H 8.772770 6.037326 7.064353 0.090821 0.988946 0.69243725E+01 0.65578293E+02 1.638664 1.540018 -0.757975 2.519973 0.999682 3.393644 9.336191 0.503529 1.284406 -0.708171 -0.053186 -0.016087 0.001473 0.055585 0.005179 -0.005405 0.007662 0.017731 -0.033737 -0.017561 0.001238 0.016323 1.662057 2.235101 0.326693 0.048678 1.469636 0.031589 1.281434 0.002420 25 H 1.154592 8.221119 8.046089 0.109127 1.085041 0.77840771E+01 0.74880090E+02 1.669482 1.579543 -0.728530 2.539717 0.999833 3.169648 8.405111 0.529737 1.201951 -0.729910 0.022325 0.035905 0.021804 0.047571 0.006555 0.000749 0.016015 0.003439 -0.038530 -0.022576 0.004621 0.017954 1.675742 1.651326 0.368376 0.185882 1.821034 0.273492 1.554866 0.000505 26 H 2.008032 6.473342 6.619651 0.111730 1.006500 0.70341751E+01 0.67316433E+02 1.697091 1.581351 -0.953378 2.430589 0.998064 3.504524 9.899385 0.480091 1.333136 -0.697068 0.043002 -0.004886 -0.011103 0.044680 0.000283 -0.002438 0.011141 0.016415 -0.023622 -0.017499 0.004961 0.012538 1.738120 2.412508 -0.069389 -0.302914 1.372290 0.013587 1.429564 0.000083 27 H 7.873572 8.385864 3.631104 0.107345 1.213058 0.88627689E+01 0.88531628E+02 1.838424 1.716278 -0.844279 2.489395 0.999243 3.341288 9.184938 0.491971 1.246342 -0.719536 0.000495 -0.030885 -0.049670 0.058491 0.010381 -0.007039 0.014282 0.000002 0.038423 -0.023260 0.002767 0.020493 1.852804 1.575663 0.031562 0.051921 1.750029 0.464636 2.232721 -0.000118 28 H 8.082143 3.543863 3.314536 0.102659 1.215570 0.88512626E+01 0.88238638E+02 1.827485 1.704914 -0.805541 2.503376 0.999449 3.336301 9.111522 0.498909 1.231491 -0.722917 0.000925 0.031182 -0.050015 0.058946 0.010743 0.006542 -0.013947 -0.000571 0.039560 -0.023223 0.002737 0.020486 1.841686 1.556285 0.026182 -0.070132 1.703988 -0.408382 2.264785 -0.000228 29 H 5.105744 6.822649 8.643422 0.083329 1.305212 0.88070456E+01 0.88843659E+02 1.946801 1.706710 -1.449770 2.140608 0.994881 4.124616 11.826463 0.489541 1.240282 -0.712245 -0.006681 0.029431 0.014933 0.033672 -0.007995 -0.002594 -0.014002 0.005894 0.002484 -0.018348 0.004336 0.014012 2.061760 1.407282 -0.047448 -0.037319 2.243237 0.630438 2.534761 0.001959 30 H 5.595248 4.454293 5.585154 0.099102 1.032876 0.73901960E+01 0.72026386E+02 1.759428 1.644371 -1.192084 2.312468 0.994636 3.751989 10.904099 0.458032 1.372066 -0.687991 0.005718 -0.014536 -0.042421 0.045205 -0.002090 -0.001889 0.003650 -0.015044 0.033149 -0.013413 0.000834 0.012579 1.803032 1.448362 -0.084332 -0.042997 1.651371 0.409116 2.309362 0.001355 31 H 5.588863 3.042198 7.588197 0.122713 1.129891 0.77744016E+01 0.76605385E+02 1.862824 1.682861 -1.220487 2.310872 0.995034 3.654027 10.617964 0.455044 1.366031 -0.689934 0.001691 -0.044747 0.008107 0.045506 0.004091 -0.001272 -0.001534 -0.027157 0.006141 -0.015267 0.001853 0.013414 1.948782 1.469350 -0.257557 -0.003610 2.845618 0.068945 1.531378 -0.000212 32 H 1.868630 12.230726 2.357297 0.090827 0.988963 0.69245365E+01 0.65580406E+02 1.638699 1.540048 -0.758012 2.519955 0.999682 3.393707 9.336484 0.503517 1.284425 -0.708166 0.053187 -0.016087 -0.001473 0.055586 -0.005179 -0.005406 -0.007666 0.017731 -0.033742 -0.017566 0.001241 0.016324 1.662093 2.235157 -0.326704 0.048680 1.469665 -0.031590 1.281457 0.002423 33 H 9.486808 2.027719 1.375561 0.109134 1.085068 0.77843419E+01 0.74883493E+02 1.669530 1.579586 -0.728551 2.539709 0.999833 3.169695 8.405364 0.529720 1.201976 -0.729904 -0.022324 0.035907 -0.021805 0.047572 -0.006555 0.000747 -0.016018 0.003443 -0.038536 -0.022580 0.004625 0.017955 1.675791 1.651374 -0.368392 0.185890 1.821090 -0.273505 1.554910 0.000508 34 H 8.633368 0.279942 2.801999 0.111736 1.006509 0.70342835E+01 0.67317938E+02 1.697121 1.581378 -0.953450 2.430557 0.998064 3.504583 9.899686 0.480079 1.333161 -0.697062 -0.043003 -0.004887 0.011104 0.044681 -0.000285 -0.002437 -0.011144 0.016414 -0.023628 -0.017502 0.004965 0.012538 1.738152 2.412555 0.069390 -0.302922 1.372313 -0.013587 1.429588 0.000085 35 H 7.873572 4.000936 15.212196 0.107340 1.213062 0.88628118E+01 0.88532190E+02 1.838432 1.716286 -0.844277 2.489396 0.999243 3.341295 9.184973 0.491969 1.246347 -0.719535 0.000495 0.030885 0.049670 0.058492 -0.010382 0.007039 0.014282 0.000002 0.038423 -0.023260 0.002767 0.020493 1.852813 1.575670 -0.031562 -0.051922 1.750036 0.464639 2.232732 -0.000119 36 H 8.082143 8.842937 15.528764 0.102657 1.215573 0.88512944E+01 0.88239057E+02 1.827490 1.704919 -0.805544 2.503375 0.999449 3.336307 9.111551 0.498907 1.231494 -0.722916 0.000925 -0.031183 0.050015 0.058946 -0.010743 -0.006542 -0.013947 -0.000571 0.039561 -0.023223 0.002737 0.020486 1.841692 1.556290 -0.026182 0.070133 1.703993 -0.408383 2.264792 -0.000229 37 H 5.105744 5.564151 10.199878 0.083329 1.305214 0.88070645E+01 0.88843905E+02 1.946803 1.706712 -1.449771 2.140607 0.994880 4.124622 11.826487 0.489541 1.240283 -0.712245 -0.006681 -0.029431 -0.014933 0.033672 0.007995 0.002594 -0.014002 0.005894 0.002484 -0.018348 0.004336 0.014012 2.061763 1.407284 0.047448 0.037319 2.243240 0.630439 2.534765 0.001958 38 H 5.595248 7.932507 13.258146 0.099102 1.032876 0.73901958E+01 0.72026372E+02 1.759427 1.644370 -1.192079 2.312470 0.994637 3.751987 10.904087 0.458032 1.372065 -0.687991 0.005718 0.014536 0.042420 0.045205 0.002090 0.001889 0.003650 -0.015044 0.033149 -0.013413 0.000834 0.012579 1.803031 1.448361 0.084332 0.042997 1.651370 0.409116 2.309360 0.001351 39 H 5.588863 9.344602 11.255103 0.122712 1.129893 0.77744214E+01 0.76605622E+02 1.862826 1.682862 -1.220486 2.310872 0.995034 3.654031 10.617975 0.455044 1.366030 -0.689934 0.001691 0.044747 -0.008107 0.045506 -0.004091 0.001272 -0.001534 -0.027157 0.006141 -0.015267 0.001853 0.013414 1.948784 1.469351 0.257558 0.003610 2.845622 0.068945 1.531379 -0.000216 40 H 1.868630 0.156074 16.486003 0.090829 0.988973 0.69246395E+01 0.65581701E+02 1.638718 1.540064 -0.758027 2.519947 0.999682 3.393742 9.336638 0.503511 1.284433 -0.708165 0.053187 0.016087 0.001473 0.055586 0.005179 0.005406 -0.007668 0.017732 -0.033745 -0.017568 0.001243 0.016325 1.662113 2.235187 0.326711 -0.048680 1.469681 -0.031591 1.281470 0.002421 41 H 9.486808 10.359081 17.467739 0.109137 1.085085 0.77844997E+01 0.74885472E+02 1.669555 1.579607 -0.728560 2.539705 0.999833 3.169722 8.405491 0.529713 1.201985 -0.729902 -0.022324 -0.035907 0.021805 0.047573 0.006555 -0.000746 -0.016019 0.003444 -0.038539 -0.022582 0.004627 0.017956 1.675816 1.651399 0.368401 -0.185895 1.821119 -0.273512 1.554932 0.000506 42 H 8.633368 12.106858 16.041301 0.111738 1.006517 0.70343613E+01 0.67318961E+02 1.697138 1.581393 -0.953484 2.430542 0.998063 3.504616 9.899844 0.480073 1.333172 -0.697060 -0.043003 0.004888 -0.011105 0.044682 0.000285 0.002437 -0.011145 0.016413 -0.023631 -0.017504 0.004966 0.012538 1.738170 2.412583 -0.069391 0.302926 1.372325 -0.013587 1.429602 0.000084 43 C 4.142697 8.934599 17.019269 0.608470 23.685617 0.24935302E+03 0.51885632E+04 7.699605 5.709553 -0.159654 2.014790 0.999128 22.479351 64.247185 0.600417 0.490254 -1.004533 0.044934 0.002927 0.071802 0.084754 -0.063723 -0.028245 0.051954 -0.045232 -0.075016 -0.059804 -0.046620 0.106424 8.794067 8.241339 2.701655 0.844103 7.515614 -2.183677 10.625250 -0.003507 44 C 3.255204 8.976714 15.809529 -0.007317 36.482197 0.45882076E+03 0.10946755E+05 9.687664 7.252907 -0.025972 1.985530 0.999502 28.448863 82.725083 0.597106 0.429944 -1.054420 -0.005140 0.036550 -0.058539 0.069203 -0.014373 -0.030288 -0.019044 -0.031136 0.054076 -0.048870 0.010963 0.037907 11.190413 13.041338 3.186084 4.562730 7.814086 -0.772101 12.715815 0.008009 45 C 2.736968 9.721161 13.851710 0.181105 22.998657 0.29324172E+03 0.62811342E+04 7.077764 5.754215 0.309573 2.122352 0.999859 25.153217 70.233856 0.675330 0.423426 -1.054139 -0.011007 -0.022609 0.049471 0.055495 -0.017335 -0.003987 -0.008474 -0.033210 0.028050 -0.029950 0.007441 0.022509 7.566521 8.245989 2.000083 0.816856 6.225079 -1.760648 8.228494 0.011608 46 C 2.098484 8.375954 15.415704 -0.021186 35.846242 0.45712275E+03 0.10894436E+05 9.538157 7.210917 -0.026309 1.981724 0.999566 28.576412 83.008579 0.602497 0.426559 -1.056671 0.004716 0.046278 -0.056368 0.073083 -0.021555 -0.001212 -0.013319 -0.019970 0.113836 -0.043576 0.001814 0.041762 10.917239 13.195701 5.295206 0.417956 10.141921 -2.399292 9.414096 0.007209 47 C 1.103513 7.490298 16.039417 0.595756 23.381917 0.25449646E+03 0.53210670E+04 7.621194 5.755553 -0.150183 2.011139 0.999339 22.720358 65.027288 0.600158 0.488117 -1.005937 -0.065683 -0.033530 0.045946 0.086888 -0.043685 -0.033742 0.049676 -0.071441 -0.064455 -0.057182 -0.039852 0.097034 8.625640 8.256649 1.654976 1.586566 7.301122 -2.748093 10.319150 -0.003628 48 C 1.250365 3.810180 16.714007 0.596105 23.741974 0.25193190E+03 0.52530325E+04 7.698665 5.728960 -0.151521 2.014504 0.999190 22.564023 64.447591 0.601284 0.488540 -1.005929 -0.048165 0.004695 0.065982 0.081826 -0.059165 0.012405 -0.045280 -0.090848 -0.106151 -0.062710 -0.044523 0.107233 8.777255 8.540001 2.270926 -0.101440 6.469794 2.458180 11.321972 -0.004651 49 C 2.105933 3.774258 15.517458 -0.009338 35.421951 0.44886225E+03 0.10641674E+05 9.454677 7.138406 0.054923 2.010803 0.999687 28.256001 81.681664 0.606860 0.425717 -1.057912 -0.005292 -0.022346 -0.066731 0.070571 -0.014802 0.031254 0.010698 -0.022649 0.045876 -0.044370 0.010460 0.033910 10.858640 12.567716 2.746226 -4.211010 7.324949 1.094597 12.683254 0.020565 50 C 2.607143 3.102893 13.546448 0.189843 22.693031 0.28555812E+03 0.60881989E+04 7.054970 5.713136 0.258052 2.110040 0.999828 25.043739 70.221161 0.670233 0.428633 -1.048832 0.012373 0.017959 0.049130 0.053753 -0.019469 0.005680 0.011187 -0.041874 0.020891 -0.034268 0.005711 0.028557 7.562360 8.331252 1.941517 -0.802217 5.915412 1.419925 8.440416 0.022023 51 C 3.293513 4.378734 15.133054 -0.035062 36.599778 0.48327917E+03 0.11661939E+05 9.648966 7.399364 0.050717 2.002063 0.999590 28.940215 84.183153 0.597464 0.424837 -1.059302 -0.012622 -0.033652 -0.067465 0.076441 -0.022376 -0.001674 0.009612 -0.013746 0.097824 -0.039981 0.004442 0.035539 11.045934 13.649634 5.037434 -0.145427 9.719573 2.136488 9.768594 0.020834 52 C 4.308703 5.255719 15.803876 0.602381 23.256097 0.25184768E+03 0.52531563E+04 7.572649 5.715580 -0.185480 1.997783 0.999047 22.768472 65.137049 0.603684 0.486423 -1.006577 0.059186 0.045426 0.043794 0.086512 -0.052595 0.028083 -0.034234 -0.064982 -0.101220 -0.054475 -0.039175 0.093650 8.635230 8.103537 1.726855 -1.728525 7.081302 1.902002 10.720853 -0.002205 53 C 5.414344 0.135016 17.548765 0.173516 27.382725 0.33478036E+03 0.74344362E+04 8.188299 6.290972 -0.152816 1.960377 0.999538 26.238651 75.327450 0.622173 0.443309 -1.039019 -0.026039 0.032884 -0.041400 0.058935 0.015583 -0.012362 -0.001305 0.139576 -0.108406 -0.053439 -0.037353 0.090792 9.152996 4.345198 -0.521601 0.275183 10.215232 -1.944575 12.898559 0.225670 54 C 5.150438 1.422005 15.875480 0.045256 26.249982 0.35454873E+03 0.79686472E+04 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10.578616 11.353741 5.929987 -0.479786 30.752730 0.46763150E+03 0.10851750E+05 7.758838 6.669721 0.496135 2.225403 0.998299 26.428825 68.160421 0.739890 0.356733 -1.141281 -0.020842 -0.006529 0.027038 0.034757 -0.024020 -0.052731 0.004133 0.016800 0.118411 -0.056817 -0.018414 0.075231 8.448310 10.222811 0.690124 -4.152149 6.244701 0.165982 8.877417 0.114414 159 O 10.540307 2.917091 7.154801 -0.466367 29.923526 0.44885606E+03 0.10313542E+05 7.629079 6.534984 0.539423 2.243299 0.998494 26.195009 67.301990 0.747123 0.356790 -1.140830 -0.023808 -0.026468 0.010655 0.037161 0.021630 -0.054465 -0.037350 -0.001968 -0.068068 -0.067484 -0.008694 0.076178 8.290611 10.661928 3.680511 -1.444864 7.528350 -1.325117 6.681555 0.124158 160 O 9.027100 1.867929 8.358888 -0.566223 44.621779 0.61737489E+03 0.15411550E+05 10.154022 7.853372 0.119601 2.075467 0.996725 28.623738 77.457216 0.654959 0.374623 -1.123413 0.060026 0.072152 -0.021165 0.096213 -0.037602 -0.036807 0.005337 -0.028975 -0.002202 -0.055455 0.001250 0.054205 11.844833 7.336080 2.017334 -3.004873 10.159241 -5.096279 18.039178 0.090134 161 O 6.461458 0.605715 7.563701 -0.632746 43.678352 0.61761242E+03 0.15449328E+05 9.998772 7.842115 0.020671 2.029516 0.995765 29.551992 80.567776 0.655739 0.373406 -1.122117 -0.074684 0.017634 -0.062968 0.099266 -0.042666 -0.008077 0.022835 -0.054535 0.040886 -0.057680 0.000649 0.057030 11.615648 6.923244 -0.942420 2.450966 9.995411 -4.311292 17.928290 0.036653 162 O 5.354752 0.610669 5.662412 -0.495197 32.606429 0.47540166E+03 0.11084991E+05 8.109950 6.751523 0.493030 2.231523 0.996954 26.455805 68.542495 0.730563 0.359562 -1.138270 0.016879 0.006507 0.016346 0.024381 -0.034244 0.053621 0.016632 -0.003300 0.120520 -0.077238 0.006010 0.071228 9.106538 10.526839 1.282830 4.639167 6.787725 0.618895 10.005050 0.064252 163 O 6.781764 2.051254 10.271483 -0.580335 43.468225 0.60633061E+03 0.15069923E+05 9.947242 7.773377 0.153328 2.088401 0.995782 28.596767 77.252705 0.659422 0.373716 -1.123929 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0.10851777E+05 7.758844 6.669728 0.496135 2.225403 0.998299 26.428842 68.160487 0.739890 0.356733 -1.141281 -0.020842 0.006528 -0.027038 0.034757 0.024020 0.052731 0.004132 0.016801 0.118409 -0.056818 -0.018413 0.075232 8.448317 10.222817 -0.690123 4.152151 6.244710 0.165982 8.877423 0.114426 167 O 10.540307 9.469709 11.688499 -0.466367 29.923633 0.44885799E+03 0.10313599E+05 7.629105 6.535005 0.539414 2.243297 0.998494 26.195023 67.302113 0.747121 0.356791 -1.140829 -0.023806 0.026469 -0.010655 0.037160 -0.021631 0.054465 -0.037350 -0.001967 -0.068068 -0.067483 -0.008695 0.076178 8.290643 10.661968 -3.680532 1.444871 7.528388 -1.325128 6.681573 0.124169 168 O 9.027100 10.518871 10.484412 -0.566224 44.621950 0.61737738E+03 0.15411632E+05 10.154058 7.853396 0.119590 2.075464 0.996725 28.623767 77.457400 0.654957 0.374624 -1.123412 0.060026 -0.072151 0.021165 0.096213 0.037602 0.036807 0.005336 -0.028972 -0.002202 -0.055454 0.001250 0.054204 11.844880 7.336107 -2.017346 3.004892 10.159283 -5.096311 18.039249 0.090140 169 O 6.461458 11.781085 11.279599 -0.632746 43.678337 0.61761233E+03 0.15449325E+05 9.998770 7.842115 0.020670 2.029516 0.995765 29.551987 80.567762 0.655739 0.373406 -1.122117 -0.074684 -0.017634 0.062968 0.099265 0.042667 0.008077 0.022835 -0.054536 0.040886 -0.057681 0.000649 0.057031 11.615644 6.923243 0.942417 -2.450961 9.995410 -4.311289 17.928277 0.036654 170 O 5.354752 11.776131 13.180888 -0.495198 32.606386 0.47540095E+03 0.11084969E+05 8.109940 6.751515 0.493030 2.231524 0.996954 26.455795 68.542432 0.730563 0.359562 -1.138270 0.016878 -0.006508 -0.016345 0.024380 0.034244 -0.053623 0.016634 -0.003299 0.120514 -0.077240 0.006011 0.071228 9.106526 10.526830 -1.282830 -4.639158 6.787718 0.618895 10.005031 0.064250 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.380679 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= 23452 The rms potential error without charges in kcal/mol is= 4.28327 The rms potential error with partial charges in kcal/mol is= 0.61024 The RRMSE value at monopole order= 0.14247 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62166 The RRMSE value at monopole order with cloud penetration is= 0.14514 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20776 The RRMSE value at dipole order= 0.04851 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19874 The RRMSE value at dipole order with cloud penetration= 0.04640 ****************************************************** 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.