119 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.179000 0.000000 0.000000 }, { 0.746611 10.892843 0.000000 }, { 2.582168 2.551526 13.386938 }] Eu 8.796269 2.629687 9.415837 1.314507 Eu 4.711510 10.814682 3.971101 1.314515 Mn 1.664389 6.722184 6.693469 1.047286 H 3.692879 2.786425 9.658676 0.124077 H 11.874523 4.116256 12.858154 0.134702 H 5.709286 4.056513 12.887605 0.145382 H 10.905659 2.529548 3.761730 0.137902 H 11.109070 3.785500 5.693465 0.105100 H 11.170836 7.109252 3.649279 0.094501 H 10.796409 5.969058 1.673367 0.139791 H 9.257377 5.764819 11.334720 0.144554 H 9.521655 9.632312 12.354805 0.136031 H 9.383807 8.576987 8.475270 0.119770 H 7.225329 2.834423 1.966541 0.128702 H 7.463208 2.072295 4.145935 0.093200 H 7.866831 5.687429 5.499354 0.096903 H 7.617888 6.568279 3.405637 0.129751 H 1.668386 2.018970 1.551546 0.306370 H 6.610477 3.894830 0.226239 0.311939 H 9.814900 10.657944 3.728262 0.124047 H 1.633256 9.328113 0.528784 0.134691 H 7.798493 9.387856 0.499333 0.145380 H 2.602120 10.914821 9.625208 0.137910 H 2.398709 9.658869 7.693473 0.105091 H 2.336943 6.335117 9.737659 0.094497 H 2.711370 7.475311 11.713571 0.139792 H 4.250402 7.679550 2.052218 0.144550 H 3.986124 3.812057 1.032133 0.136030 H 4.123972 4.867382 4.911668 0.119772 H 6.282450 10.609946 11.420397 0.128699 H 6.044571 11.372074 9.241003 0.093196 H 5.640948 7.756940 7.887584 0.096900 H 5.889891 6.876090 9.981301 0.129746 H 11.839393 11.425399 11.835392 0.306358 H 6.897302 9.549539 13.160699 0.311937 C 6.224534 3.084470 10.519456 0.539903 C 4.903589 3.372907 11.152658 -0.000830 C 3.698527 3.138679 10.518117 -0.147006 C 2.515614 3.419628 11.140610 -0.017846 C 2.500812 3.952725 12.423078 -0.191444 C 3.717144 4.238797 13.049587 0.263305 C 4.904852 3.914904 12.441820 -0.163819 C 11.346705 3.164773 10.500714 0.545725 C 10.588286 3.428237 1.190099 0.490468 C 10.820551 4.113235 2.498003 0.037942 C 10.932846 3.457912 3.717553 -0.149667 C 11.087156 4.222751 4.872845 0.105778 C 11.100194 6.182251 3.672037 0.086383 C 10.889835 5.502671 2.472567 -0.123728 C 9.376829 5.952421 8.661349 0.643510 C 9.354604 6.995037 9.730965 -0.022247 C 9.341221 6.657668 11.087062 -0.195513 C 9.448000 7.631158 12.068325 0.278866 C 9.481169 8.969946 11.702861 -0.224174 C 9.451996 9.320710 10.342748 -0.006969 C 9.395579 8.337534 9.373534 -0.152317 C 9.530457 10.738094 10.006736 0.551621 C 7.349133 5.440704 1.061584 0.498978 C 7.399488 4.794420 2.425713 -0.002095 C 7.352341 3.436839 2.664001 -0.178701 C 7.500081 2.987176 3.985291 0.087255 C 7.732872 5.110596 4.781814 0.070735 C 7.589629 5.646833 3.526119 -0.156374 C 7.283245 10.359899 2.867482 0.539904 C 8.604190 10.071462 2.234280 -0.000815 C 9.809252 10.305690 2.868821 -0.146983 C 10.992165 10.024741 2.246328 -0.017674 C 0.827967 9.491644 0.963860 -0.191477 C 9.790635 9.205572 0.337351 0.263301 C 8.602927 9.529465 0.945118 -0.163827 C 2.161074 10.279596 2.886224 0.545987 C 2.919493 10.016132 12.196839 0.490461 C 2.687228 9.331134 10.888935 0.037941 C 2.574933 9.986457 9.669385 -0.149702 C 2.420623 9.221618 8.514093 0.105812 C 2.407585 7.262118 9.714901 0.086376 C 2.617944 7.941698 10.914371 -0.123722 C 4.130950 7.491948 4.725589 0.643509 C 4.153175 6.449332 3.655973 -0.022238 C 4.166558 6.786701 2.299876 -0.195490 C 4.059779 5.813211 1.318613 0.278864 C 4.026610 4.474423 1.684077 -0.224172 C 4.055783 4.123659 3.044190 -0.006974 C 4.112200 5.106835 4.013404 -0.152330 C 3.977322 2.706275 3.380202 0.551616 C 6.158646 8.003665 12.325354 0.498973 C 6.108291 8.649949 10.961225 -0.002096 C 6.155438 10.007530 10.722937 -0.178702 C 6.007698 10.457193 9.401647 0.087249 C 5.774907 8.333773 8.605124 0.070734 C 5.918150 7.797536 9.860819 -0.156376 N 1.161392 2.333535 0.933070 -0.409535 N 11.206318 5.561432 4.855442 -0.272555 N 6.899238 4.682352 0.037483 -0.413644 N 7.689403 3.802357 5.016086 -0.228198 N 12.346387 11.110834 12.453868 -0.409495 N 2.301461 7.882937 8.531496 -0.272552 N 6.608541 8.762017 13.349455 -0.413639 N 5.818376 9.642012 8.370852 -0.228190 O 6.318010 2.841869 9.263761 -0.517492 O 7.261323 3.074708 11.216915 -0.494055 O 11.298920 2.798553 9.265100 -0.606076 O 10.323067 3.339581 11.160690 -0.528130 O 9.743738 3.863202 0.420350 -0.462040 O 8.843434 4.836642 8.922394 -0.590185 O 9.938931 6.210224 7.585039 -0.591385 O 9.217506 11.155707 8.848766 -0.547747 O 9.914246 11.586109 10.855468 -0.547511 O 7.689602 6.590183 0.954489 -0.445851 O 7.189769 10.602500 4.123177 -0.517303 O 6.246456 10.369661 2.170023 -0.494090 O 2.208859 10.645816 4.121838 -0.606998 O 3.184712 10.104788 2.226248 -0.528335 O 3.764041 9.581167 12.966588 -0.461994 O 4.664345 8.607727 4.464544 -0.590119 O 3.568848 7.234145 5.801899 -0.591380 O 4.290273 2.288662 4.538172 -0.547662 O 3.593533 1.858260 2.531470 -0.547458 O 5.818177 6.854186 12.432449 -0.445851 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 Eu 8.796269 2.629687 9.415837 1.314507 226.435227 0.60148377E+04 0.24644817E+06 26.072185 22.233238 0.390691 1.812177 0.998821 95.189951 259.488407 0.485056 0.308186 -1.269695 -0.005610 0.025050 -0.007775 0.026822 -0.014682 -0.010325 0.028657 -0.000154 0.424855 -0.086311 -0.059791 0.146102 30.253736 31.647121 2.926518 -0.389240 42.079631 -5.627869 17.034455 0.008982 2 Eu 4.711510 10.814682 3.971101 1.314515 226.451224 0.60153672E+04 0.24647531E+06 26.073284 22.234113 0.391235 1.812308 0.998822 95.193717 259.501596 0.485050 0.308183 -1.269698 0.005434 -0.025072 0.007742 0.026797 -0.014720 -0.010312 0.028651 -0.000394 0.425138 -0.086383 -0.059810 0.146193 30.255102 31.650698 2.927058 -0.388978 42.079748 -5.627763 17.034861 0.009855 3 Mn 1.664389 6.722184 6.693469 1.047286 160.659103 0.32998164E+04 0.11981549E+06 22.901575 17.968257 0.628081 1.995330 0.999241 51.474561 145.338573 0.459758 0.366905 -1.180481 -0.000011 0.000026 -0.000009 0.000030 -0.206827 0.075425 -0.298564 -0.249517 -0.565615 -0.349759 -0.121908 0.471667 28.409225 22.814974 4.083881 -5.247485 17.634314 10.281682 44.778388 4.873795 4 H 3.692879 2.786425 9.658676 0.124077 1.175752 0.90202522E+01 0.91144843E+02 1.826255 1.746855 -1.329726 2.255530 0.994142 3.610771 10.216199 0.477822 1.268604 -0.711308 -0.000448 -0.013838 -0.036181 0.038739 -0.000339 -0.001278 0.009656 -0.002803 0.032106 -0.008780 -0.006792 0.015572 1.834334 1.666812 -0.022382 -0.011497 1.693045 0.327706 2.143144 0.000050 5 H 11.874523 4.116256 12.858154 0.134702 0.981596 0.75285308E+01 0.73826954E+02 1.712739 1.669887 -1.367383 2.246030 0.994414 3.695627 10.826598 0.449683 1.388977 -0.684853 -0.034241 0.006317 0.019156 0.039741 -0.005350 -0.010957 0.002133 0.018738 0.023335 -0.014712 -0.003783 0.018494 1.717072 2.005070 -0.078411 -0.227207 1.553704 0.123244 1.592443 -0.000140 6 H 5.709286 4.056513 12.887605 0.145382 0.955022 0.69786412E+01 0.67104350E+02 1.686103 1.612332 -1.167553 2.353277 0.995983 3.501971 10.136930 0.455991 1.396914 -0.684335 0.033419 0.005063 0.020128 0.039340 0.003754 0.009418 0.003330 0.013580 0.008848 -0.009360 -0.005360 0.014720 1.707941 2.059302 0.104972 0.226026 1.485176 0.127762 1.579344 0.000555 7 H 10.905659 2.529548 3.761730 0.137902 0.925863 0.67371268E+01 0.64097458E+02 1.637938 1.573547 -1.047377 2.400358 0.997295 3.473853 9.943036 0.467116 1.378211 -0.687895 -0.000607 -0.038017 0.004652 0.038305 0.004577 0.000891 -0.000856 -0.019602 0.022657 -0.014644 0.006621 0.008022 1.652481 1.348540 0.014556 -0.008520 2.209071 0.027577 1.399831 -0.000107 8 H 11.109070 3.785500 5.693465 0.105100 1.050122 0.74753860E+01 0.71850399E+02 1.687180 1.585391 -0.768064 2.521382 0.999702 3.312855 9.051404 0.505406 1.260871 -0.714568 -0.002384 -0.031047 0.040904 0.051408 0.002938 0.001490 -0.008197 -0.033299 0.021006 -0.020596 0.001703 0.018893 1.731915 1.345617 -0.004973 0.011128 1.520909 -0.322423 2.329219 0.000351 9 H 11.170836 7.109252 3.649279 0.094501 0.997007 0.72968074E+01 0.70290642E+02 1.670292 1.597298 -0.887445 2.454448 0.998292 3.528489 9.915790 0.484921 1.311205 -0.701777 0.001781 0.047692 -0.008038 0.048397 0.002715 0.001571 -0.000935 -0.024506 0.015468 -0.015264 0.005172 0.010092 1.680412 1.366737 0.083199 0.024957 2.278789 -0.019760 1.395711 0.000819 10 H 10.796409 5.969058 1.673367 0.139791 0.853823 0.62464353E+01 0.58915799E+02 1.603778 1.554963 -1.305041 2.275073 0.994795 3.691394 10.877550 0.447371 1.451574 -0.672120 -0.003765 0.018502 -0.031082 0.036367 -0.003858 0.001013 0.000548 -0.013873 0.009943 -0.009690 0.003384 0.006306 1.608526 1.325353 -0.030928 0.088312 1.554838 -0.351124 1.945388 -0.000043 11 H 9.257377 5.764819 11.334720 0.144554 0.892751 0.65057635E+01 0.61434530E+02 1.605665 1.551080 -1.130124 2.363549 0.997097 3.465385 9.922122 0.467725 1.386760 -0.685975 -0.006121 -0.034947 0.010822 0.037093 0.004287 -0.002658 -0.007678 -0.010781 0.023387 -0.010785 -0.003080 0.013866 1.616191 1.351398 0.019134 -0.010431 2.061154 -0.093258 1.436022 -0.000017 12 H 9.521655 9.632312 12.354805 0.136031 0.955427 0.73644706E+01 0.71915281E+02 1.686637 1.654561 -1.328592 2.252844 0.995586 3.742031 10.986292 0.449957 1.393976 -0.683345 0.000922 0.029434 0.024787 0.038492 -0.005035 -0.005937 0.009639 -0.016366 -0.003208 -0.011174 -0.005713 0.016887 1.682194 1.454035 0.068732 0.053345 1.746108 0.215995 1.846439 0.000296 13 H 9.383807 8.576987 8.475270 0.119770 1.189505 0.95783396E+01 0.99006768E+02 1.899964 1.848520 -1.321745 2.258425 0.993782 3.772983 11.071993 0.442937 1.337794 -0.696545 -0.007043 0.012703 -0.038388 0.041044 0.003863 0.005089 -0.004073 -0.005711 0.051845 -0.014723 -0.003908 0.018630 1.904183 1.584154 -0.023685 0.004543 1.706318 -0.100114 2.422077 0.000286 14 H 7.225329 2.834423 1.966541 0.128702 0.898832 0.66499812E+01 0.62458281E+02 1.551040 1.522436 -0.767687 2.527622 0.999646 3.285597 9.054413 0.498939 1.307040 -0.703820 -0.005896 -0.026561 -0.027582 0.038743 0.002707 0.004717 0.006735 -0.018315 0.026748 -0.014665 -0.000226 0.014891 1.542148 1.335087 0.021504 0.048041 1.629953 0.228455 1.661403 0.000028 15 H 7.463208 2.072295 4.145935 0.093200 1.124295 0.79590761E+01 0.78485284E+02 1.820272 1.673543 -1.015929 2.389357 0.997347 3.671844 10.497428 0.470694 1.319600 -0.699484 -0.003758 -0.043202 0.012362 0.045092 -0.004172 0.003340 -0.004872 -0.018314 0.029130 -0.015130 0.001635 0.013495 1.880992 1.455964 0.064451 -0.007980 2.710283 -0.173890 1.476730 0.000071 16 H 7.866831 5.687429 5.499354 0.096903 1.066585 0.74399749E+01 0.71375949E+02 1.698234 1.574139 -0.774211 2.509616 0.999607 3.351289 9.127234 0.511187 1.248952 -0.716761 0.004578 0.028768 0.035648 0.046036 0.001500 0.000688 0.004052 -0.028704 0.023791 -0.018404 0.004929 0.013475 1.761027 1.403345 0.080932 0.176764 1.645519 0.528885 2.234216 -0.000242 17 H 7.617888 6.568279 3.405637 0.129751 0.942940 0.71459631E+01 0.68588462E+02 1.621055 1.592868 -0.929632 2.447688 0.998851 3.435549 9.687539 0.479276 1.331466 -0.697976 -0.001281 0.040137 -0.001018 0.040170 0.000703 0.004174 0.006430 -0.028360 -0.008591 -0.014364 -0.003389 0.017753 1.602970 1.376596 -0.000368 0.003469 2.003206 -0.097333 1.429107 0.000009 18 H 1.668386 2.018970 1.551546 0.306370 0.501489 0.31715438E+01 0.25696750E+02 1.212067 1.178004 -1.251491 2.385099 0.998981 2.889712 8.356396 0.460728 1.640794 -0.640538 0.015457 -0.015449 0.016567 0.027424 -0.012479 -0.001201 0.003537 -0.013998 0.025076 -0.018508 0.005494 0.013014 1.221635 1.222314 -0.097242 0.203175 1.149473 -0.067727 1.293118 0.000095 19 H 6.610477 3.894830 0.226239 0.311939 0.517360 0.33292291E+01 0.26747866E+02 1.158258 1.145971 -1.068360 2.499401 0.999894 2.465437 6.638300 0.515378 1.479228 -0.671012 -0.013849 -0.034858 0.002583 0.037597 0.014568 0.003199 0.000073 -0.026155 0.003182 -0.020496 0.001345 0.019152 1.157627 1.080707 0.088726 -0.020879 1.242669 -0.108145 1.149505 0.000018 20 H 9.814900 10.657944 3.728262 0.124047 1.176561 0.90281903E+01 0.91245664E+02 1.827073 1.747600 -1.331129 2.254813 0.994122 3.612299 10.221877 0.477727 1.268571 -0.711309 0.000419 0.013838 0.036172 0.038731 -0.000350 -0.001329 0.009645 -0.002868 0.032103 -0.008750 -0.006825 0.015575 1.835163 1.667563 -0.022398 -0.011505 1.693768 0.327930 2.144159 0.000148 21 H 1.633256 9.328113 0.528784 0.134691 0.981861 0.75311400E+01 0.73858833E+02 1.713005 1.670138 -1.367970 2.245719 0.994411 3.696272 10.828898 0.449665 1.388914 -0.684862 0.034230 -0.006323 -0.019165 0.039736 -0.005360 -0.010971 0.002128 0.018705 0.023377 -0.014711 -0.003795 0.018506 1.717342 2.005399 -0.078426 -0.227253 1.553938 0.123280 1.592688 -0.000088 22 H 7.798493 9.387856 0.499333 0.145380 0.955051 0.69788393E+01 0.67106419E+02 1.686102 1.612326 -1.167621 2.353241 0.995982 3.501982 10.136820 0.456007 1.396863 -0.684344 -0.033419 -0.005064 -0.020130 0.039341 0.003757 0.009420 0.003327 0.013574 0.008855 -0.009358 -0.005362 0.014721 1.707942 2.059311 0.104975 0.226034 1.485172 0.127764 1.579344 0.000555 23 H 2.602120 10.914821 9.625208 0.137910 0.925812 0.67366205E+01 0.64090823E+02 1.637821 1.573445 -1.047152 2.400466 0.997298 3.473572 9.941780 0.467154 1.378136 -0.687911 0.000612 0.038017 -0.004656 0.038306 0.004587 0.000886 -0.000867 -0.019618 0.022660 -0.014655 0.006619 0.008037 1.652358 1.348460 0.014554 -0.008519 2.208866 0.027574 1.399749 -0.000119 24 H 2.398709 9.658869 7.693473 0.105091 1.050119 0.74753492E+01 0.71850286E+02 1.687212 1.585414 -0.768101 2.521372 0.999702 3.312893 9.051658 0.505387 1.260913 -0.714559 0.002385 0.031047 -0.040908 0.051411 0.002943 0.001483 -0.008195 -0.033305 0.021001 -0.020598 0.001704 0.018894 1.731952 1.345635 -0.004974 0.011130 1.520935 -0.322442 2.329288 0.000354 25 H 2.336943 6.335117 9.737659 0.094497 0.997095 0.72976393E+01 0.70300732E+02 1.670390 1.597389 -0.887554 2.454385 0.998291 3.528677 9.916498 0.484907 1.311204 -0.701777 -0.001780 -0.047686 0.008037 0.048392 0.002715 0.001571 -0.000932 -0.024503 0.015476 -0.015264 0.005176 0.010088 1.680511 1.366809 0.083206 0.024960 2.278935 -0.019762 1.395789 0.000852 26 H 2.711370 7.475311 11.713571 0.139792 0.853826 0.62464626E+01 0.58916177E+02 1.603787 1.554971 -1.305065 2.275063 0.994795 3.691416 10.877659 0.447367 1.451582 -0.672119 0.003766 -0.018502 0.031083 0.036368 -0.003858 0.001013 0.000548 -0.013871 0.009946 -0.009690 0.003385 0.006305 1.608535 1.325359 -0.030928 0.088314 1.554843 -0.351126 1.945404 -0.000043 27 H 4.250402 7.679550 2.052218 0.144550 0.892824 0.65064594E+01 0.61443083E+02 1.605780 1.551183 -1.130299 2.363460 0.997095 3.465638 9.923185 0.467697 1.386797 -0.685967 0.006123 0.034945 -0.010819 0.037091 0.004292 -0.002664 -0.007669 -0.010774 0.023385 -0.010785 -0.003074 0.013859 1.616310 1.351483 0.019134 -0.010433 2.061332 -0.093269 1.436115 -0.000016 28 H 3.986124 3.812057 1.032133 0.136030 0.955456 0.73647635E+01 0.71918838E+02 1.686667 1.654590 -1.328637 2.252818 0.995586 3.742100 10.986539 0.449955 1.393969 -0.683346 -0.000923 -0.029432 -0.024788 0.038491 -0.005035 -0.005937 0.009640 -0.016362 -0.003205 -0.011173 -0.005714 0.016887 1.682223 1.454057 0.068734 0.053346 1.746140 0.216000 1.846472 0.000297 29 H 4.123972 4.867382 4.911668 0.119772 1.189583 0.95791263E+01 0.99016709E+02 1.900021 1.848574 -1.321832 2.258377 0.993780 3.773106 11.072373 0.442940 1.337762 -0.696550 0.007043 -0.012702 0.038385 0.041041 0.003864 0.005090 -0.004073 -0.005709 0.051843 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C 3.698527 3.138679 10.518117 -0.147006 33.208867 0.44725693E+03 0.10659380E+05 9.087855 7.166589 -0.083003 1.936353 0.999543 30.482137 90.138421 0.596804 0.430625 -1.048426 -0.002637 0.009510 0.015706 0.018549 0.006090 -0.002456 -0.009624 -0.086153 0.045285 -0.051101 0.011276 0.039824 10.094716 15.809502 -0.257617 -0.276683 6.278061 1.822004 8.196586 0.002698 39 C 2.515614 3.419628 11.140610 -0.017846 35.647360 0.44925948E+03 0.10599125E+05 9.388337 7.069002 0.030768 2.013085 0.999470 27.497278 77.981138 0.622419 0.417110 -1.068777 0.038729 0.009676 0.022847 0.045995 -0.004904 -0.011487 0.001978 -0.014102 0.034624 -0.018153 0.001178 0.016975 10.829026 16.180374 0.737200 1.489560 6.595454 2.424012 9.711250 0.001472 40 C 2.500812 3.952725 12.423078 -0.191444 33.020459 0.49831001E+03 0.12180026E+05 9.044146 7.546494 -0.103147 1.928440 0.999394 31.116022 92.650294 0.584703 0.428570 -1.051524 -0.018491 -0.006357 -0.027717 0.033920 -0.013468 -0.030179 -0.025840 -0.048537 -0.030060 -0.054124 0.011992 0.042132 9.686360 10.949787 1.422832 1.759028 7.434704 3.256975 10.674588 0.002979 41 C 3.717144 4.238797 13.049587 0.263305 29.672260 0.35676736E+03 0.80203013E+04 8.655775 6.538129 -0.137616 1.990685 0.999098 24.935153 71.169322 0.606384 0.449317 -1.039323 0.002576 0.048476 0.071851 0.086712 -0.006095 0.011591 0.039359 -0.003311 0.136100 -0.044780 -0.019599 0.064379 9.883460 10.588378 -0.131120 -0.550465 7.936737 4.471150 11.125264 0.001248 42 C 4.904852 3.914904 12.441820 -0.163819 33.502622 0.46304594E+03 0.11113512E+05 9.181702 7.313468 -0.161597 1.930556 0.998111 29.970897 88.462044 0.589149 0.433166 -1.048609 0.020664 -0.008890 -0.021584 0.031175 0.012843 0.032026 -0.029191 -0.061178 -0.015169 -0.059002 0.009838 0.049164 10.104481 12.153770 -1.291405 -2.386601 7.399404 3.494036 10.760270 0.001803 43 C 11.346705 3.164773 10.500714 0.545725 22.490293 0.27597990E+03 0.58571732E+04 7.365319 5.900413 -0.033003 2.033427 0.999504 23.246627 65.880527 0.610066 0.473063 -1.019242 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0.11004108E+05 8.436355 7.312262 -0.123650 1.950673 0.996836 29.638027 87.407955 0.585812 0.436480 -1.046564 -0.001101 0.007973 0.005153 0.009557 -0.003833 -0.005142 -0.015418 0.006092 -0.051026 -0.025918 0.011836 0.014083 8.939295 5.251648 0.166394 0.717603 9.647108 1.382280 11.919127 -0.000790 47 C 11.087156 4.222751 4.872845 0.105778 24.327541 0.34619325E+03 0.77394199E+04 7.511811 6.390913 0.032166 2.032056 0.998944 26.288452 75.303866 0.619267 0.442424 -1.041306 -0.006956 0.039981 -0.027271 0.048893 -0.010529 -0.003542 -0.032355 0.018712 -0.057381 -0.044554 0.015689 0.028865 8.020943 4.584636 0.584778 0.416128 8.590587 1.258530 10.887606 0.004610 48 C 11.100194 6.182251 3.672037 0.086383 23.994165 0.35371327E+03 0.79474628E+04 7.393817 6.423362 0.122044 2.053000 0.999586 26.623603 76.372382 0.623195 0.437426 -1.044619 -0.003986 -0.036684 0.023834 0.043928 -0.014314 -0.012046 -0.020299 -0.002079 -0.096461 -0.043971 0.012584 0.031388 7.799987 4.711042 0.609839 0.958017 8.444966 0.617466 10.243954 0.004729 49 C 10.889835 5.502671 2.472567 -0.123728 28.372650 0.46516664E+03 0.11202101E+05 8.340053 7.426258 -0.306426 1.895729 0.996408 29.677107 88.383500 0.572074 0.444593 -1.039486 -0.000704 -0.004851 0.004969 0.006980 -0.008039 -0.014253 -0.007566 0.039600 -0.053826 -0.027494 -0.006040 0.033534 8.699755 5.307396 0.535627 1.133433 10.074307 1.251707 10.717562 -0.001062 50 C 9.376829 5.952421 8.661349 0.643510 23.314709 0.23718766E+03 0.48588685E+04 7.580685 5.521200 -0.147522 2.021469 0.999169 21.793841 61.174577 0.620379 0.481955 -1.011991 -0.014124 -0.043895 -0.072429 0.085862 -0.054138 0.064932 -0.039193 0.088137 -0.039853 -0.067145 -0.052312 0.119457 8.892017 5.791672 1.647968 -2.149275 10.113818 1.576520 10.770560 0.007385 51 C 9.354604 6.995037 9.730965 -0.022247 35.320983 0.47125800E+03 0.11264563E+05 9.389591 7.264106 -0.132540 1.957947 0.999201 27.932421 80.031048 0.610258 0.419891 -1.065794 -0.015624 0.030330 0.048029 0.058913 0.013376 -0.000966 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0.551621 22.846362 0.27008052E+03 0.57129419E+04 7.470063 5.848612 -0.098808 2.012209 0.999579 23.238439 66.195483 0.609672 0.474945 -1.016118 -0.008602 0.052478 -0.009030 0.053940 -0.016692 -0.036147 0.017464 0.121522 -0.023052 -0.062723 -0.020366 0.083089 8.470165 5.138370 0.734573 1.201616 13.203010 -1.377709 7.069116 -0.004759 58 C 7.349133 5.440704 1.061584 0.498978 22.802970 0.28285828E+03 0.60382040E+04 7.434324 5.973651 -0.256648 1.967205 0.998916 23.227303 65.945890 0.606492 0.473088 -1.019568 0.009673 0.022666 -0.063602 0.068209 -0.026271 -0.008371 0.019062 0.049464 0.007087 -0.042112 0.000822 0.041290 8.164300 5.345841 0.986696 1.365235 7.297087 -0.966739 11.849972 0.000043 59 C 7.399488 4.794420 2.425713 -0.002095 32.205640 0.47760124E+03 0.11484249E+05 8.953221 7.425022 -0.405591 1.870296 0.998157 28.273535 81.942925 0.588447 0.432874 -1.054963 0.005942 -0.011172 0.046975 0.048650 0.006754 -0.006662 0.007481 0.007665 -0.033394 -0.017541 0.003996 0.013545 9.780654 5.625422 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5.951319 0.846109 9.269261 0.133659 101 O 7.261323 3.074708 11.216915 -0.494055 29.365290 0.45160920E+03 0.10359332E+05 7.462030 6.510292 0.704225 2.299769 0.998731 26.013394 66.081739 0.758696 0.351941 -1.148425 -0.023402 0.007146 0.013133 0.027770 0.000456 0.043854 -0.009178 0.015540 -0.062107 -0.050443 0.003288 0.047155 8.202439 13.109539 -0.836945 0.831165 5.831995 0.106518 5.665784 0.095976 102 O 11.298920 2.798553 9.265100 -0.606076 29.503930 0.50066985E+03 0.11773274E+05 7.337412 6.770496 0.881891 2.310940 0.999456 27.947215 71.653666 0.758647 0.343337 -1.156672 0.019613 0.007552 0.030746 0.037243 -0.004724 0.020317 0.028076 -0.053966 0.148783 -0.057559 -0.007432 0.064992 7.508102 6.639255 0.344122 1.151128 6.269207 1.026080 9.615845 -0.070315 103 O 10.323067 3.339581 11.160690 -0.528130 30.954581 0.50778233E+03 0.12034721E+05 7.815242 7.008683 0.452519 2.215942 0.995652 26.812858 69.999328 0.712395 0.362766 -1.135933 0.017285 -0.007779 0.005298 0.019682 -0.006946 -0.045543 -0.027379 -0.019863 -0.118113 -0.073687 0.029040 0.044647 8.348046 12.222219 -0.214979 -0.635370 6.874092 0.199685 5.947826 -0.019669 104 O 9.743738 3.863202 0.420350 -0.462040 29.622207 0.49183315E+03 0.11500935E+05 7.449956 6.843361 0.761488 2.339222 0.995063 25.576080 65.147105 0.733565 0.357069 -1.146699 0.026746 -0.016507 0.002781 0.031552 0.025025 0.010927 -0.069467 0.065128 -0.084989 -0.097387 0.037723 0.059665 7.661026 8.823650 -2.353929 2.410648 6.502201 -1.056283 7.657226 0.002987 105 O 8.843434 4.836642 8.922394 -0.590185 40.707705 0.57509425E+03 0.14042196E+05 9.372970 7.416553 0.351454 2.160906 0.996696 27.906611 73.627376 0.699381 0.358671 -1.140678 0.001356 0.047666 -0.011177 0.048978 0.008957 0.032691 -0.055978 0.023651 -0.138416 -0.088958 0.035328 0.053630 10.608421 7.777604 3.961757 -0.895682 16.932089 -2.208945 7.115570 -0.012828 106 O 9.938931 6.210224 7.585039 -0.591385 39.814742 0.55232434E+03 0.13343098E+05 9.166909 7.199289 0.523894 2.205765 0.998308 27.987016 73.310177 0.720489 0.351898 -1.146780 -0.066156 -0.017423 0.024200 0.072566 -0.019945 -0.010813 -0.045162 0.115428 -0.001599 -0.085947 0.024389 0.061557 10.708152 9.013402 0.997788 -5.137384 6.154234 0.038730 16.956819 0.037542 107 O 9.217506 11.155707 8.848766 -0.547747 28.290949 0.46112659E+03 0.10639680E+05 7.221618 6.545196 0.788562 2.308032 0.998303 26.888310 68.646158 0.761976 0.348383 -1.150617 -0.014405 -0.029026 0.015651 0.035986 -0.014936 0.017126 -0.037485 0.042995 0.076968 -0.052985 -0.001288 0.054273 7.580176 5.630529 -0.558489 1.316958 8.276737 -2.377927 8.833262 0.085707 108 O 9.914246 11.586109 10.855468 -0.547511 34.275022 0.55681083E+03 0.13484963E+05 8.389515 7.339501 0.381933 2.189825 0.994240 27.217029 71.490032 0.697120 0.362791 -1.137546 -0.018618 -0.017641 0.010864 0.027854 0.021020 0.010692 0.053967 0.035816 0.000731 -0.064700 0.006859 0.057841 9.089358 7.428434 1.745586 1.887679 12.724450 1.498793 7.115190 0.064907 109 O 7.689602 6.590183 0.954489 -0.445851 26.972544 0.44484912E+03 0.10157186E+05 6.978935 6.506083 0.764055 2.350884 0.995099 25.055969 63.325747 0.751775 0.356827 -1.145451 -0.006703 -0.023718 -0.015712 0.029229 -0.019395 -0.024326 -0.002398 0.027761 -0.196284 -0.070937 0.010916 0.060022 7.033082 5.735114 1.895753 -0.016668 9.395014 -0.942544 5.969119 0.000720 110 O 7.189769 10.602500 4.123177 -0.517303 28.068316 0.45635103E+03 0.10498419E+05 7.194285 6.533188 0.837592 2.330819 0.998335 26.595880 67.721210 0.759099 0.350738 -1.149086 0.025435 -0.004655 -0.020827 0.033202 0.008741 -0.009628 0.022247 -0.033817 0.127997 -0.043153 -0.008732 0.051885 7.441730 7.107017 -0.173458 -1.419673 5.950426 0.845926 9.267748 0.134090 111 O 6.246456 10.369661 2.170023 -0.494090 29.367723 0.45165122E+03 0.10360541E+05 7.462444 6.510590 0.704113 2.299725 0.998730 26.014432 66.085245 0.758679 0.351940 -1.148425 0.023352 -0.007144 -0.013111 0.027717 0.000477 0.043893 -0.009217 0.015502 -0.062381 -0.050545 0.003362 0.047183 8.202992 13.110693 -0.837022 0.831156 5.832300 0.106515 5.665985 0.096164 112 O 2.208859 10.645816 4.121838 -0.606998 29.537264 0.50139083E+03 0.11794139E+05 7.340907 6.773609 0.882540 2.310788 0.999456 27.973104 71.725362 0.758789 0.343159 -1.156854 -0.019049 -0.007546 -0.030670 0.036885 -0.004514 0.021075 0.027938 -0.056909 0.150733 -0.059385 -0.006406 0.065792 7.511722 6.642794 0.344379 1.151910 6.272034 1.026570 9.620338 -0.058854 113 O 3.184712 10.104788 2.226248 -0.528335 30.966293 0.50801840E+03 0.12041526E+05 7.816181 7.009437 0.453248 2.216046 0.995658 26.821467 70.021731 0.712502 0.362675 -1.136021 -0.017161 0.007875 -0.004910 0.019509 -0.006953 -0.045584 -0.027632 -0.019897 -0.120096 -0.074203 0.029284 0.044918 8.349115 12.223957 -0.215021 -0.635510 6.874845 0.199768 5.948542 -0.014787 114 O 3.764041 9.581167 12.966588 -0.461994 29.620902 0.49180499E+03 0.11500099E+05 7.449707 6.843140 0.761524 2.339250 0.995062 25.575431 65.144704 0.733581 0.357067 -1.146702 -0.026743 0.016510 -0.002775 0.031551 0.025026 0.010929 -0.069462 0.065123 -0.084985 -0.097382 0.037720 0.059662 7.660763 8.823301 -2.353787 2.410566 6.501986 -1.056200 7.657004 0.003118 115 O 4.664345 8.607727 4.464544 -0.590119 40.704254 0.57504275E+03 0.14040612E+05 9.372430 7.416213 0.351477 2.160935 0.996696 27.905511 73.623415 0.699398 0.358670 -1.140679 -0.001404 -0.047629 0.011161 0.048939 0.008947 0.032697 -0.055991 0.023636 -0.138454 -0.088975 0.035325 0.053649 10.607740 7.777172 3.961337 -0.895576 16.930880 -2.208803 7.115168 -0.012770 116 O 3.568848 7.234145 5.801899 -0.591380 39.814334 0.55232195E+03 0.13343024E+05 9.166847 7.199277 0.523915 2.205774 0.998308 27.986935 73.309888 0.720489 0.351898 -1.146780 0.066144 0.017439 -0.024209 0.072562 -0.019953 -0.010812 -0.045157 0.115421 -0.001598 -0.085942 0.024386 0.061556 10.708052 9.013303 0.997747 -5.137283 6.154200 0.038752 16.956655 0.037548 117 O 4.290273 2.288662 4.538172 -0.547662 28.288413 0.46107644E+03 0.10638192E+05 7.221002 6.544681 0.788636 2.308064 0.998303 26.887883 68.643120 0.762037 0.348366 -1.150636 0.014374 0.028990 -0.015682 0.035958 -0.014940 0.017111 -0.037518 0.042986 0.076937 -0.053005 -0.001276 0.054281 7.579496 5.630100 -0.558400 1.316825 8.275934 -2.377682 8.832456 0.085816 118 O 3.593533 1.858260 2.531470 -0.547458 34.273133 0.55677347E+03 0.13483809E+05 8.389149 7.339205 0.381925 2.189844 0.994239 27.216295 71.487036 0.697142 0.362786 -1.137552 0.018584 0.017598 -0.010838 0.027794 0.021040 0.010676 0.053987 0.035829 0.000595 -0.064732 0.006881 0.057851 9.088958 7.428124 1.745609 1.887510 12.723966 1.498738 7.114783 0.064868 119 O 5.818177 6.854186 12.432449 -0.445851 26.972569 0.44485004E+03 0.10157214E+05 6.978947 6.506096 0.764038 2.350879 0.995099 25.055978 63.325835 0.751773 0.356828 -1.145450 0.006701 0.023718 0.015712 0.029229 -0.019394 -0.024326 -0.002398 0.027761 -0.196279 -0.070936 0.010916 0.060020 7.033087 5.735102 1.895746 -0.016671 9.395019 -0.942558 5.969140 0.000740 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.617769 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= 2302 The rms potential error without charges in kcal/mol is= 10.28947 The rms potential error with partial charges in kcal/mol is= 1.89773 The RRMSE value at monopole order= 0.18443 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.90990 The RRMSE value at monopole order with cloud penetration is= 0.18562 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56485 The RRMSE value at dipole order= 0.05490 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55776 The RRMSE value at dipole order with cloud penetration= 0.05421 ****************************************************** 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.