102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.776800 0.000000 0.000000 }, { 5.388390 12.384231 0.000000 }, { 5.388402 1.304559 13.316835 }] Mn 10.059712 0.621533 1.469912 1.019774 Mn 10.059708 6.222862 5.188505 1.019063 Mn 11.493880 13.067257 11.846923 1.019868 Mn 11.493884 7.465928 8.128330 1.019130 Mn 11.144933 3.422198 3.329209 1.135060 Mn 10.408659 10.266592 9.987626 1.134826 H 7.709723 3.341815 11.282023 0.118119 H 8.933966 4.857228 10.026245 0.119849 H 18.099632 7.886624 12.089023 0.119750 H 11.583978 5.064507 0.119852 0.112957 H 9.191532 2.572374 5.993907 0.112030 H 13.031299 11.363551 5.117660 0.118934 H 13.098121 4.807139 8.693230 0.117769 H 14.322367 3.291726 9.949007 0.119566 H 18.099627 12.646561 7.886230 0.119502 H 11.583982 1.779888 6.538566 0.112910 H 9.191529 4.272021 0.664510 0.113040 H 7.642901 7.865075 1.540758 0.119506 H 13.843869 10.346975 2.034812 0.118119 H 12.619626 8.831562 3.290590 0.119845 H 3.453960 5.802166 1.227812 0.119757 H 9.969614 8.624283 13.196983 0.112963 H 12.362060 11.116416 7.322928 0.112036 H 8.522293 2.325239 8.199175 0.118933 H 8.455471 8.881651 4.623605 0.117771 H 7.231225 10.397064 3.367828 0.119569 H 3.453965 1.042229 5.430605 0.119514 H 9.969610 11.908902 6.778269 0.112918 H 12.362063 9.416769 12.652325 0.113044 H 13.910691 5.823715 11.776077 0.119508 C 11.512853 2.420176 0.052335 0.620777 C 6.850811 4.704800 12.506772 -0.034164 C 7.652605 4.252173 11.465262 -0.102243 C 8.369261 5.164653 10.699278 -0.101615 C 8.251793 6.525123 10.926197 -0.019538 C 7.420902 6.973655 11.941073 -0.098632 C 17.510143 6.062663 12.742480 -0.096248 C 9.078373 7.494959 10.118664 0.617559 C 8.972764 0.930390 3.927401 0.598113 C 8.499663 0.794643 5.340584 -0.016577 C 8.749684 1.798803 6.260111 -0.105728 C 13.212348 12.033993 5.735428 -0.103092 C 11.512853 4.424219 6.606082 0.621151 C 12.239211 3.444154 7.468481 -0.035147 C 13.041004 3.896781 8.509990 -0.100882 C 13.757663 2.984301 9.275975 -0.101382 C 13.640197 1.623831 9.049056 -0.019500 C 12.809305 1.175299 8.034180 -0.099135 C 12.121745 2.086291 7.232773 -0.095643 C 19.855168 13.038226 9.856589 0.617749 C 8.972760 5.914005 2.731017 0.598229 C 8.499658 6.049752 1.317834 -0.016939 C 8.749680 5.045592 0.398307 -0.105350 C 7.823951 7.194633 0.922990 -0.104617 C 10.040739 11.268614 13.264500 0.620758 C 14.702781 8.983990 0.810063 -0.034151 C 13.900987 9.436617 1.851573 -0.102248 C 13.184331 8.524137 2.617557 -0.101609 C 13.301799 7.163667 2.390638 -0.019544 C 14.132690 6.715135 1.375762 -0.098631 C 4.043449 7.626127 0.574355 -0.096250 C 12.475219 6.193831 3.198171 0.617570 C 12.580828 12.758400 9.389434 0.598100 C 13.053929 12.894147 7.976251 -0.016573 C 12.803908 11.889987 7.056724 -0.105733 C 8.341244 1.654797 7.581407 -0.103095 C 10.040739 9.264571 6.710753 0.621136 C 9.314381 10.244636 5.848354 -0.035133 C 8.512588 9.792009 4.806845 -0.100886 C 7.795929 10.704489 4.040860 -0.101373 C 7.913395 12.064959 4.267779 -0.019498 C 8.744287 12.513491 5.282655 -0.099134 C 9.431847 11.602499 6.084062 -0.095642 C 1.698424 0.650564 3.460246 0.617758 C 12.580832 7.774785 10.585818 0.598210 C 13.053934 7.639038 11.999001 -0.016921 C 12.803912 8.643198 12.918528 -0.105353 C 13.729641 6.494157 12.393845 -0.104623 O 5.996105 2.526710 12.995233 -0.575195 O 11.006236 2.790387 1.148843 -0.578439 O 9.035264 8.710923 10.426682 -0.571051 O 9.772399 6.988177 9.209524 -0.575422 O 9.522380 2.001299 3.557459 -0.597965 O 14.196269 12.353242 3.143705 -0.549426 O 11.384501 5.622244 6.980019 -0.574935 O 11.006236 4.054008 5.509574 -0.578318 O 9.035262 11.822262 9.548570 -0.571100 O 4.384004 1.160777 10.765729 -0.575732 O 9.522377 4.843096 3.100958 -0.598554 O 8.807874 6.875384 3.514712 -0.548829 O 15.557487 11.162080 0.321602 -0.575199 O 10.547356 10.898403 12.167992 -0.578411 O 12.518328 4.977867 2.890153 -0.571074 O 11.781193 6.700613 4.107311 -0.575416 O 12.031212 11.687491 9.759376 -0.597939 O 7.357323 1.335548 10.173130 -0.549443 O 10.169091 8.066546 6.336816 -0.574938 O 10.547356 9.634782 7.807261 -0.578295 O 12.518330 1.866528 3.768265 -0.571126 O 6.392788 12.528013 2.551106 -0.575728 O 12.031215 8.845694 10.215877 -0.598529 O 12.745718 6.813406 9.802123 -0.548845 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 Mn 10.059712 0.621533 1.469912 1.019774 158.644740 0.36916371E+04 0.13865560E+06 23.069656 19.222137 0.184889 1.846302 0.999959 53.975724 157.958411 0.434482 0.375332 -1.167026 -0.006905 -0.040966 -0.032470 0.052728 -0.063190 0.049210 -0.035916 -0.000173 -0.033845 -0.061520 -0.039678 0.101198 27.373033 19.345673 3.087764 -2.852271 27.140471 3.999236 35.632955 4.755377 2 Mn 10.059708 6.222862 5.188505 1.019063 158.964235 0.37009148E+04 0.13909894E+06 23.104156 19.249714 0.180408 1.844673 0.999961 54.022805 158.178437 0.434031 0.375466 -1.166858 -0.006286 0.040481 0.032853 0.052512 0.063610 -0.049467 -0.036561 0.001637 -0.033263 -0.061527 -0.040535 0.102063 27.415362 19.371657 -3.090554 2.857112 27.177307 4.014236 35.697122 4.752326 3 Mn 11.493880 13.067257 11.846923 1.019868 158.636568 0.36913944E+04 0.13864409E+06 23.068842 19.221468 0.184920 1.846323 0.999959 53.974313 157.952471 0.434491 0.375331 -1.167029 0.006917 0.040960 0.032472 0.052726 -0.063184 0.049223 -0.035906 -0.000182 -0.033844 -0.061528 -0.039666 0.101194 27.372063 19.345078 3.087619 -2.852204 27.139390 3.999033 35.631720 4.755624 4 Mn 11.493884 7.465928 8.128330 1.019130 158.960349 0.37007996E+04 0.13909334E+06 23.103630 19.249280 0.180493 1.844700 0.999961 54.022516 158.176177 0.434041 0.375461 -1.166864 0.006274 -0.040489 -0.032848 0.052514 0.063604 -0.049470 -0.036551 0.001640 -0.033257 -0.061529 -0.040526 0.102054 27.414734 19.371281 -3.090482 2.857067 27.176624 4.014078 35.696297 4.752342 5 Mn 11.144933 3.422198 3.329209 1.135060 160.258627 0.30000282E+04 0.10762400E+06 24.235381 18.342894 -0.019058 1.805780 0.999844 51.723393 150.841258 0.405958 0.420573 -1.127549 -0.022102 -0.000160 -0.000143 0.022104 -0.000568 0.000014 -0.012169 0.174587 0.097178 -0.104573 0.033474 0.071099 30.708411 20.568357 -0.002025 0.000397 42.509472 -0.381196 29.047403 4.698381 6 Mn 10.408659 10.266592 9.987626 1.134826 160.266013 0.30001982E+04 0.10763226E+06 24.236823 18.343959 -0.019232 1.805713 0.999844 51.725312 150.851308 0.405925 0.420598 -1.127525 0.022103 0.000163 0.000145 0.022104 -0.000569 0.000017 -0.012178 0.174569 0.097149 -0.104561 0.033466 0.071095 30.710269 20.569465 -0.002040 0.000382 42.512283 -0.381186 29.049058 4.698213 7 H 7.709723 3.341815 11.282023 0.118119 1.152512 0.80161680E+01 0.78733602E+02 1.801715 1.641453 -1.278445 2.271101 0.995006 3.613581 10.117589 0.494756 1.260438 -0.711650 0.003457 -0.036235 -0.011745 0.038248 -0.002987 -0.008410 0.000500 -0.007657 -0.010506 -0.011395 0.003172 0.008223 1.886357 1.455033 0.092475 -0.084854 2.631730 0.314713 1.572309 -0.000071 8 H 8.933966 4.857228 10.026245 0.119849 1.036060 0.73489770E+01 0.70320995E+02 1.663706 1.564294 -0.886751 2.460462 0.999227 3.331622 9.076541 0.512633 1.248652 -0.716451 0.023414 -0.015638 -0.026843 0.038901 -0.005640 -0.010873 0.007812 -0.009726 -0.005423 -0.013883 -0.002682 0.016564 1.704861 1.706179 -0.089036 -0.483055 1.559994 0.204041 1.848410 -0.000080 9 H 18.099632 7.886624 12.089023 0.119750 1.155789 0.87738775E+01 0.87347600E+02 1.761552 1.690318 -1.056768 2.380667 0.997582 3.396856 9.295639 0.503814 1.221171 -0.723840 -0.008058 0.040055 0.006162 0.041319 -0.009834 -0.010443 0.004435 -0.018751 -0.020032 -0.017337 -0.002348 0.019685 1.774751 1.509723 0.050859 -0.058701 2.285951 0.124913 1.528579 -0.000099 10 H 11.583978 5.064507 0.119852 0.112957 1.053440 0.76818728E+01 0.75533824E+02 1.777410 1.670971 -1.259849 2.284001 0.994016 3.750819 10.919038 0.457014 1.363019 -0.689708 -0.019475 0.015945 0.030239 0.039343 -0.003058 -0.013183 0.005585 -0.018670 -0.003290 -0.018704 0.003028 0.015676 1.832654 1.925360 -0.098553 -0.478061 1.579217 0.192458 1.993385 -0.000287 11 H 9.191532 2.572374 5.993907 0.112030 1.101717 0.77937485E+01 0.76551137E+02 1.795732 1.654606 -1.220117 2.293962 0.995434 3.721197 10.662187 0.473398 1.317268 -0.698894 0.015934 0.032366 -0.009980 0.037431 0.004208 -0.000373 0.003363 -0.018285 0.010950 -0.011967 0.002069 0.009898 1.879449 1.837074 0.552842 -0.213596 2.142709 -0.266060 1.658563 -0.000227 12 H 13.031299 11.363551 5.117660 0.118934 1.006364 0.72058112E+01 0.68750840E+02 1.644921 1.559821 -0.850673 2.479949 0.999381 3.334780 9.131708 0.507006 1.266187 -0.712524 -0.009055 -0.029294 -0.025515 0.039889 0.010610 0.000298 0.006492 -0.020294 0.005874 -0.015971 -0.000341 0.016312 1.670340 1.413088 0.174067 0.006826 1.779900 0.410038 1.818032 -0.000083 13 H 13.098121 4.807139 8.693230 0.117769 1.153789 0.80253017E+01 0.78826141E+02 1.800953 1.640786 -1.273490 2.272632 0.995011 3.614380 10.111787 0.495705 1.257980 -0.712174 0.003567 0.036390 0.011763 0.038410 0.002969 0.008337 0.000608 -0.007577 -0.010276 -0.011264 0.003049 0.008215 1.885503 1.454400 -0.092374 0.084754 2.630555 0.314527 1.571554 -0.000080 14 H 14.322367 3.291726 9.949007 0.119566 1.036026 0.73484990E+01 0.70309665E+02 1.663101 1.563802 -0.885385 2.461234 0.999231 3.331469 9.073322 0.512972 1.247948 -0.716609 0.023979 0.015975 0.026754 0.039319 0.005428 0.010680 0.007842 -0.009946 -0.005227 -0.013759 -0.002611 0.016369 1.704190 1.705531 0.088968 0.482709 1.559428 0.203864 1.847612 -0.000084 15 H 18.099627 12.646561 7.886230 0.119502 1.151830 0.87340783E+01 0.86828932E+02 1.755325 1.684739 -1.042741 2.386521 0.997792 3.391557 9.266344 0.505567 1.218652 -0.724411 -0.007974 -0.040264 -0.006387 0.041540 0.009831 0.010320 0.004385 -0.018592 -0.019588 -0.017162 -0.002368 0.019529 1.768360 1.505028 -0.050546 0.058339 2.276291 0.124091 1.523763 -0.000099 16 H 11.583982 1.779888 6.538566 0.112910 1.051587 0.76654145E+01 0.75342543E+02 1.776721 1.670289 -1.258340 2.285167 0.994078 3.747840 10.913416 0.456586 1.364830 -0.689379 -0.019537 -0.015954 -0.030206 0.039353 0.003044 0.013009 0.005464 -0.018773 -0.003508 -0.018568 0.003048 0.015520 1.831944 1.924526 0.098616 0.477891 1.578614 0.192424 1.992692 -0.000287 17 H 9.191529 4.272021 0.664510 0.113040 1.103938 0.78153809E+01 0.76875207E+02 1.804000 1.661313 -1.244925 2.284025 0.995205 3.729621 10.720661 0.470204 1.324292 -0.697435 0.015684 -0.031693 0.009966 0.036739 -0.004257 0.000470 0.003311 -0.018355 0.010570 -0.011970 0.002063 0.009907 1.888655 1.845971 -0.557646 0.215469 2.154318 -0.268384 1.665674 -0.000218 18 H 7.642901 7.865075 1.540758 0.119506 1.004559 0.71874305E+01 0.68495390E+02 1.638880 1.554644 -0.839429 2.483919 0.999482 3.329194 9.095330 0.509682 1.261012 -0.713632 -0.009146 0.029086 0.025510 0.039754 -0.010635 -0.000279 0.006662 -0.020576 0.005867 -0.016102 -0.000422 0.016525 1.663987 1.408575 -0.172927 -0.006654 1.772696 0.407125 1.810689 -0.000078 19 H 13.843869 10.346975 2.034812 0.118119 1.152515 0.80161956E+01 0.78733861E+02 1.801710 1.641449 -1.278432 2.271105 0.995006 3.613583 10.117560 0.494760 1.260428 -0.711652 -0.003457 0.036234 0.011744 0.038246 -0.002986 -0.008410 0.000501 -0.007657 -0.010506 -0.011395 0.003172 0.008223 1.886351 1.455030 0.092475 -0.084854 2.631718 0.314709 1.572305 -0.000073 20 H 12.619626 8.831562 3.290590 0.119845 1.036072 0.73490749E+01 0.70322136E+02 1.663715 1.564302 -0.886753 2.460458 0.999227 3.331642 9.076596 0.512633 1.248647 -0.716452 -0.023415 0.015638 0.026842 0.038901 -0.005640 -0.010873 0.007812 -0.009725 -0.005423 -0.013883 -0.002682 0.016564 1.704870 1.706188 -0.089036 -0.483060 1.560001 0.204043 1.848421 -0.000083 21 H 3.453960 5.802166 1.227812 0.119757 1.155771 0.87736793E+01 0.87344937E+02 1.761514 1.690283 -1.056741 2.380678 0.997582 3.396822 9.295441 0.503827 1.221148 -0.723845 0.008057 -0.040054 -0.006162 0.041319 -0.009834 -0.010444 0.004434 -0.018752 -0.020032 -0.017338 -0.002347 0.019684 1.774712 1.509693 0.050857 -0.058699 2.285894 0.124909 1.528548 -0.000109 22 H 9.969614 8.624283 13.196983 0.112963 1.053422 0.76817115E+01 0.75531849E+02 1.777391 1.670955 -1.259838 2.284009 0.994016 3.750779 10.918897 0.457016 1.363021 -0.689708 0.019475 -0.015944 -0.030240 0.039344 -0.003058 -0.013183 0.005585 -0.018669 -0.003289 -0.018704 0.003028 0.015676 1.832634 1.925338 -0.098551 -0.478052 1.579202 0.192455 1.993362 -0.000284 23 H 12.362060 11.116416 7.322928 0.112036 1.101710 0.77936917E+01 0.76550463E+02 1.795726 1.654602 -1.220117 2.293963 0.995434 3.721184 10.662153 0.473398 1.317270 -0.698893 -0.015934 -0.032365 0.009982 0.037430 0.004207 -0.000374 0.003362 -0.018283 0.010949 -0.011966 0.002070 0.009896 1.879442 1.837067 0.552838 -0.213595 2.142700 -0.266058 1.658558 -0.000220 24 H 8.522293 2.325239 8.199175 0.118933 1.006350 0.72056843E+01 0.68749352E+02 1.644910 1.559811 -0.850669 2.479953 0.999381 3.334752 9.131624 0.507005 1.266194 -0.712523 0.009055 0.029293 0.025517 0.039890 0.010610 0.000298 0.006492 -0.020294 0.005874 -0.015971 -0.000341 0.016312 1.670329 1.413080 0.174065 0.006826 1.779887 0.410034 1.818019 -0.000077 25 H 8.455471 8.881651 4.623605 0.117771 1.153768 0.80251277E+01 0.78824023E+02 1.800935 1.640771 -1.273468 2.272644 0.995011 3.614340 10.111656 0.495706 1.257985 -0.712173 -0.003566 -0.036391 -0.011762 0.038410 0.002968 0.008337 0.000608 -0.007577 -0.010275 -0.011264 0.003050 0.008215 1.885482 1.454387 -0.092372 0.084753 2.630521 0.314521 1.571539 -0.000080 26 H 7.231225 10.397064 3.367828 0.119569 1.036015 0.73483906E+01 0.70308316E+02 1.663084 1.563787 -0.885358 2.461248 0.999232 3.331439 9.073198 0.512976 1.247942 -0.716611 -0.023979 -0.015976 -0.026755 0.039320 0.005427 0.010680 0.007842 -0.009946 -0.005224 -0.013759 -0.002610 0.016369 1.704172 1.705513 0.088968 0.482702 1.559412 0.203861 1.847592 -0.000085 27 H 3.453965 1.042229 5.430605 0.119514 1.151797 0.87337429E+01 0.86824586E+02 1.755273 1.684692 -1.042705 2.386539 0.997792 3.391498 9.266067 0.505582 1.218631 -0.724416 0.007973 0.040264 0.006387 0.041540 0.009830 0.010321 0.004383 -0.018593 -0.019588 -0.017163 -0.002366 0.019529 1.768308 1.504988 -0.050543 0.058335 2.276214 0.124085 1.523721 -0.000109 28 H 9.969610 11.908902 6.778269 0.112918 1.051559 0.76651616E+01 0.75339487E+02 1.776695 1.670266 -1.258327 2.285178 0.994078 3.747783 10.913232 0.456587 1.364839 -0.689377 0.019537 0.015954 0.030208 0.039354 0.003044 0.013009 0.005463 -0.018772 -0.003508 -0.018569 0.003048 0.015520 1.831916 1.924496 0.098614 0.477878 1.578593 0.192420 1.992660 -0.000283 29 H 12.362063 9.416769 12.652325 0.113044 1.103902 0.78150809E+01 0.76871614E+02 1.803975 1.661292 -1.244904 2.284041 0.995205 3.729553 10.720465 0.470202 1.324310 -0.697432 -0.015684 0.031693 -0.009968 0.036739 -0.004256 0.000471 0.003310 -0.018353 0.010571 -0.011969 0.002064 0.009905 1.888627 1.845944 -0.557633 0.215463 2.154285 -0.268378 1.665651 -0.000211 30 H 13.910691 5.823715 11.776077 0.119508 1.004559 0.71874310E+01 0.68495420E+02 1.638881 1.554645 -0.839432 2.483918 0.999482 3.329199 9.095356 0.509681 1.261015 -0.713631 0.009146 -0.029085 -0.025511 0.039754 -0.010635 -0.000278 0.006662 -0.020575 0.005870 -0.016103 -0.000422 0.016524 1.663988 1.408576 -0.172927 -0.006653 1.772696 0.407124 1.810691 -0.000081 31 C 11.512853 2.420176 0.052335 0.620777 24.901636 0.23822076E+03 0.48714273E+04 7.842065 5.465999 0.106329 2.100679 0.999562 21.769630 60.486726 0.636852 0.470317 -1.021101 -0.027945 -0.052766 0.042660 0.073382 -0.055111 0.075033 0.009145 0.104250 -0.066920 -0.094482 -0.024493 0.118975 9.670038 6.399347 2.532302 -3.028646 12.197700 -0.647186 10.413066 0.021390 32 C 6.850811 4.704800 12.506772 -0.034164 36.403042 0.42615280E+03 0.98766649E+04 9.428558 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0.625803 0.420130 -1.061064 0.014917 -0.000394 0.019303 0.024398 0.010396 0.005411 0.017262 0.016987 0.014663 -0.023286 0.000747 0.022539 10.298931 8.690184 -3.005844 4.058340 13.400977 -1.368565 8.805633 0.001413 71 C 7.913395 12.064959 4.267779 -0.019498 36.718246 0.42479023E+03 0.98313642E+04 9.504539 6.787886 0.115112 2.043726 0.999334 26.809686 74.039929 0.650640 0.406748 -1.081113 0.023683 -0.028895 0.023772 0.044282 0.005953 -0.010685 0.004703 0.006295 0.019438 -0.014812 0.000436 0.014376 11.750284 10.660369 -3.877759 5.906089 13.679879 -2.335026 10.910603 0.006322 72 C 8.744287 12.513491 5.282655 -0.099134 31.999611 0.41811467E+03 0.97615572E+04 8.830102 6.883545 -0.018183 1.972787 0.999547 29.057837 84.005767 0.617337 0.424972 -1.055865 0.000695 -0.022812 0.003146 0.023039 0.016917 -0.017042 0.005180 -0.013296 -0.036644 -0.029408 0.004172 0.025235 10.077820 9.371819 -2.482888 4.807778 10.790968 -1.345447 10.070674 0.001504 73 C 9.431847 11.602499 6.084062 -0.095642 33.943111 0.44500890E+03 0.10571298E+05 9.260676 7.154545 -0.126350 1.938029 0.999146 29.493377 86.505882 0.597750 0.431347 -1.050084 -0.025529 -0.002232 -0.015968 0.030194 0.013167 -0.003532 0.014483 0.016318 0.025180 -0.025803 0.008942 0.016861 10.664753 9.192673 -2.653160 4.200817 13.282199 -1.367446 9.519389 0.002366 74 C 1.698424 0.650564 3.460246 0.617758 23.640905 0.24482642E+03 0.50357014E+04 7.595570 5.551306 0.017781 2.068154 0.999514 21.915420 60.865211 0.630872 0.472023 -1.021222 -0.033562 0.044738 -0.042749 0.070394 0.036985 -0.081895 -0.003216 0.074748 0.057116 -0.078402 -0.032517 0.110919 9.155433 7.995485 -2.373084 3.972795 10.777802 -0.862398 8.693012 0.016157 75 C 12.580832 7.774785 10.585818 0.598210 24.742313 0.24892351E+03 0.51417740E+04 7.810402 5.579246 -0.037135 2.044207 0.999556 22.191426 61.783031 0.632328 0.468939 -1.022795 -0.015291 0.011993 -0.058521 0.061663 0.049402 -0.051960 -0.013067 0.076775 -0.219045 -0.089525 -0.024319 0.113844 9.484002 6.689908 -2.242052 3.401497 8.916801 -0.022516 12.845296 0.018558 76 C 13.053934 7.639038 11.999001 -0.016921 36.058184 0.42027209E+03 0.97050957E+04 9.394041 6.758551 0.131385 2.052331 0.999346 26.664473 73.662454 0.650772 0.407575 -1.080089 0.016200 -0.002665 0.042449 0.045513 0.002740 -0.005186 -0.002042 -0.000334 -0.014357 -0.007569 0.000205 0.007364 11.503337 8.623434 -3.427939 4.692487 9.561113 -0.725598 16.325463 -0.000538 77 C 12.803912 8.643198 12.918528 -0.105353 33.385523 0.43257940E+03 0.10200235E+05 9.142861 7.041021 -0.060286 1.958258 0.999468 29.409036 85.849646 0.604401 0.429771 -1.051384 0.012335 -0.018380 0.010908 0.024677 -0.000998 -0.005758 -0.010423 -0.005415 -0.058414 -0.023671 0.008065 0.015606 10.464160 8.089202 -3.090199 3.259223 9.264074 -0.029713 14.039204 0.002041 78 C 13.729641 6.494157 12.393845 -0.104623 33.318862 0.42161927E+03 0.98445248E+04 9.027350 6.877163 0.072252 1.997874 0.999682 29.005708 83.321995 0.623595 0.420658 -1.060649 -0.000517 0.014874 0.017306 0.022825 0.000866 -0.010484 0.019439 -0.015174 -0.022236 -0.024060 -0.000345 0.024405 10.434809 8.562378 -3.512153 4.076062 9.270052 -1.110415 13.471996 0.002370 79 O 5.996105 2.526710 12.995233 -0.575195 45.957299 0.58066375E+03 0.14236495E+05 10.207191 7.442973 0.082029 2.079216 0.995177 27.901177 74.173689 0.698278 0.357766 -1.139466 0.018248 0.042445 -0.004270 0.046398 -0.001256 0.048507 0.010259 -0.001966 -0.083508 -0.061192 0.015315 0.045877 12.678599 6.702287 2.954989 -0.149573 20.339867 4.441779 10.993642 0.064919 80 O 11.006236 2.790387 1.148843 -0.578439 45.923493 0.65168894E+03 0.16422021E+05 10.196153 7.916700 -0.007865 2.041851 0.994282 28.398904 76.182333 0.673970 0.360645 -1.138813 0.022998 0.019237 -0.034972 0.046065 -0.046854 0.008237 0.013966 0.098323 0.026240 -0.075342 0.011689 0.063654 12.135171 7.786231 -0.494040 -3.772237 10.420569 1.703500 18.198711 0.064243 81 O 9.035264 8.710923 10.426682 -0.571051 33.790092 0.49412044E+03 0.11626615E+05 8.233976 6.822799 0.443202 2.197832 0.996881 27.331277 71.000972 0.736821 0.353284 -1.143945 -0.023959 -0.028171 -0.007407 0.037717 -0.023810 0.063450 0.015237 -0.049617 -0.039344 -0.085761 0.035589 0.050173 9.359672 6.450029 2.469354 -0.757761 15.120391 0.190728 6.508596 0.047919 82 O 9.772399 6.988177 9.209524 -0.575422 37.325523 0.54930509E+03 0.13293014E+05 8.863005 7.260318 0.146794 2.095567 0.996495 27.874500 73.819912 0.703343 0.359856 -1.136867 -0.029144 0.012408 0.025439 0.040626 -0.047491 0.013322 0.011530 0.074740 0.091091 -0.078040 0.029740 0.048300 10.147810 10.379115 -0.305848 -5.892414 7.172229 1.038851 12.892087 0.055253 83 O 9.522380 2.001299 3.557459 -0.597965 43.693464 0.60230094E+03 0.14932794E+05 9.924448 7.644128 0.009072 2.040379 0.995184 28.731029 77.315687 0.679055 0.363809 -1.132415 -0.048870 -0.009334 0.030635 0.058429 -0.018707 0.018769 -0.040611 -0.001429 -0.173328 -0.074886 0.011956 0.062930 11.887819 9.875787 5.200125 -3.155288 15.501822 -3.461292 10.285847 0.059189 84 O 14.196269 12.353242 3.143705 -0.549426 32.382682 0.46127686E+03 0.10653596E+05 7.972408 6.547586 0.549400 2.235221 0.997561 26.846371 68.774574 0.760921 0.348523 -1.149466 -0.004174 -0.001767 0.037890 0.038160 -0.027634 0.017057 0.057343 -0.004652 -0.059004 -0.074593 0.015727 0.058866 8.936946 6.054987 1.045700 -0.953600 10.098035 3.998522 10.657817 0.033542 85 O 11.384501 5.622244 6.980019 -0.574935 45.948271 0.58055471E+03 0.14233313E+05 10.206146 7.442649 0.073700 2.076637 0.995128 27.897232 74.164591 0.698233 0.357802 -1.139424 0.018169 -0.042234 0.004631 0.046209 0.001813 -0.048041 0.010891 -0.002432 -0.084364 -0.061198 0.015916 0.045282 12.676507 6.701659 -2.954527 0.149373 20.334568 4.441047 10.993293 0.064807 86 O 11.006236 4.054008 5.509574 -0.578318 45.922123 0.65170918E+03 0.16422174E+05 10.194266 7.915714 -0.005603 2.042474 0.994364 28.400968 76.179693 0.674174 0.360543 -1.138926 0.022596 -0.019360 0.035306 0.046173 0.046993 -0.008357 0.013399 0.098452 0.025756 -0.075233 0.011327 0.063906 12.132551 7.784405 0.492590 3.771953 10.416674 1.702070 18.196572 0.064275 87 O 9.035262 11.822262 9.548570 -0.571100 33.768626 0.49370834E+03 0.11614186E+05 8.229748 6.819230 0.442525 2.197713 0.996922 27.324212 70.968100 0.737151 0.353209 -1.144036 -0.024745 0.028204 0.007496 0.038261 0.023150 -0.063862 0.015486 -0.049799 -0.038655 -0.086016 0.035962 0.050054 9.354906 6.446371 -2.467474 0.757076 15.113248 0.190507 6.505101 0.047977 88 O 4.384004 1.160777 10.765729 -0.575732 37.324728 0.54928128E+03 0.13292454E+05 8.863706 7.260812 0.143896 2.094687 0.996539 27.874103 73.821833 0.703216 0.359921 -1.136802 -0.028262 -0.011965 -0.025166 0.039689 0.046717 -0.013435 0.010930 0.074989 0.091652 -0.077460 0.029332 0.048128 10.148663 10.380376 0.305560 5.893105 7.172978 1.038312 12.892634 0.055273 89 O 9.522377 4.843096 3.100958 -0.598554 43.740966 0.60307257E+03 0.14957447E+05 9.933043 7.650402 0.008996 2.040318 0.995191 28.744446 77.378514 0.678559 0.363940 -1.132257 -0.048923 0.009100 -0.030319 0.058271 0.018979 -0.018330 -0.040827 -0.000793 -0.172789 -0.074809 0.011834 0.062975 11.898741 9.885457 -5.205310 3.159637 15.513871 -3.464048 10.296894 0.059197 90 O 8.807874 6.875384 3.514712 -0.548829 32.357736 0.46083161E+03 0.10640698E+05 7.968429 6.544500 0.547350 2.234949 0.997574 26.832713 68.730193 0.761091 0.348531 -1.149464 -0.003674 0.001663 -0.038035 0.038248 0.027163 -0.017542 0.057038 -0.004983 -0.056721 -0.074126 0.015798 0.058328 8.932256 6.052013 -1.044842 0.952678 10.092195 3.996524 10.652561 0.033494 91 O 15.557487 11.162080 0.321602 -0.575199 45.957530 0.58066746E+03 0.14236600E+05 10.207183 7.442968 0.082084 2.079229 0.995178 27.901334 74.173982 0.698283 0.357764 -1.139469 -0.018248 -0.042452 0.004267 0.046405 -0.001251 0.048509 0.010261 -0.001972 -0.083507 -0.061194 0.015316 0.045878 12.678584 6.702283 2.954993 -0.149573 20.339855 4.441750 10.993615 0.064927 92 O 10.547356 10.898403 12.167992 -0.578411 45.921679 0.65165810E+03 0.16421047E+05 10.195904 7.916524 -0.007839 2.041872 0.994281 28.398237 76.180053 0.673976 0.360646 -1.138812 -0.023004 -0.019242 0.034947 0.046052 -0.046856 0.008234 0.013970 0.098320 0.026263 -0.075347 0.011698 0.063649 12.134850 7.786053 -0.494044 -3.772131 10.420284 1.703470 18.198213 0.064248 93 O 12.518328 4.977867 2.890153 -0.571074 33.790791 0.49413310E+03 0.11626986E+05 8.234075 6.822876 0.443162 2.197810 0.996881 27.331703 71.002272 0.736819 0.353283 -1.143946 0.023982 0.028189 0.007398 0.037743 -0.023819 0.063448 0.015236 -0.049603 -0.039334 -0.085758 0.035579 0.050179 9.359790 6.450112 2.469408 -0.757776 15.120584 0.190726 6.508675 0.047898 94 O 11.781193 6.700613 4.107311 -0.575416 37.324964 0.54929550E+03 0.13292723E+05 8.862920 7.260258 0.146764 2.095563 0.996494 27.874257 73.819098 0.703346 0.359857 -1.136867 0.029137 -0.012399 -0.025432 0.040614 -0.047496 0.013327 0.011531 0.074744 0.091099 -0.078048 0.029741 0.048307 10.147704 10.378990 -0.305853 -5.892334 7.172164 1.038849 12.891958 0.055238 95 O 12.031212 11.687491 9.759376 -0.597939 43.692402 0.60228298E+03 0.14932242E+05 9.924315 7.644031 0.009094 2.040395 0.995184 28.730547 77.314192 0.679057 0.363811 -1.132414 0.048848 0.009322 -0.030632 0.058407 -0.018695 0.018765 -0.040615 -0.001433 -0.173347 -0.074894 0.011970 0.062923 11.887650 9.875645 5.200051 -3.155216 15.501644 -3.461235 10.285660 0.059201 96 O 7.357323 1.335548 10.173130 -0.549443 32.383928 0.46129807E+03 0.10654218E+05 7.972637 6.547757 0.549406 2.235213 0.997562 26.846847 68.776413 0.760907 0.348526 -1.149463 0.004176 0.001762 -0.037894 0.038164 -0.027630 0.017054 0.057346 -0.004653 -0.058996 -0.074591 0.015724 0.058867 8.937218 6.055163 1.045733 -0.953656 10.098331 3.998655 10.658160 0.033566 97 O 10.169091 8.066546 6.336816 -0.574938 45.948528 0.58055847E+03 0.14233426E+05 10.206170 7.442663 0.073728 2.076644 0.995129 27.897344 74.164902 0.698233 0.357801 -1.139425 -0.018180 0.042234 -0.004635 0.046214 0.001809 -0.048041 0.010889 -0.002442 -0.084359 -0.061197 0.015917 0.045279 12.676535 6.701671 -2.954533 0.149372 20.334620 4.441053 10.993314 0.064812 98 O 10.547356 9.634782 7.807261 -0.578295 45.920933 0.65168914E+03 0.16421545E+05 10.194112 7.915605 -0.005604 2.042483 0.994363 28.400521 76.178241 0.674176 0.360545 -1.138925 -0.022610 0.019372 -0.035283 0.046167 0.046995 -0.008353 0.013402 0.098446 0.025775 -0.075236 0.011334 0.063902 12.132349 7.784292 0.492597 3.771877 10.416508 1.702061 18.196246 0.064287 99 O 12.518330 1.866528 3.768265 -0.571126 33.769283 0.49372046E+03 0.11614541E+05 8.229842 6.819306 0.442480 2.197690 0.996922 27.324624 70.969357 0.737148 0.353208 -1.144037 0.024770 -0.028220 -0.007484 0.038288 0.023160 -0.063860 0.015487 -0.049784 -0.038643 -0.086013 0.035953 0.050060 9.355016 6.446450 -2.467520 0.757095 15.113418 0.190502 6.505180 0.047955 100 O 6.392788 12.528013 2.551106 -0.575728 37.324047 0.54926948E+03 0.13292100E+05 8.863614 7.260747 0.143868 2.094685 0.996539 27.873786 73.820839 0.703217 0.359922 -1.136801 0.028257 0.011954 0.025154 0.039674 0.046722 -0.013439 0.010934 0.075000 0.091664 -0.077470 0.029335 0.048134 10.148545 10.380239 0.305571 5.893015 7.172907 1.038313 12.892488 0.055255 101 O 12.031215 8.845694 10.215877 -0.598529 43.739855 0.60305353E+03 0.14956862E+05 9.932903 7.650299 0.008983 2.040324 0.995190 28.743951 77.376966 0.678562 0.363942 -1.132256 0.048901 -0.009084 0.030328 0.058255 0.018969 -0.018324 -0.040827 -0.000798 -0.172812 -0.074815 0.011848 0.062967 11.898565 9.885310 -5.205236 3.159565 15.513684 -3.463998 10.296700 0.059210 102 O 12.745718 6.813406 9.802123 -0.548845 32.358830 0.46085040E+03 0.10641245E+05 7.968608 6.544634 0.547330 2.234932 0.997574 26.833223 68.731947 0.761082 0.348531 -1.149464 0.003677 -0.001661 0.038048 0.038262 0.027160 -0.017537 0.057040 -0.004980 -0.056716 -0.074124 0.015795 0.058329 8.932468 6.052151 -1.044871 0.952723 10.092429 3.996623 10.652824 0.033506 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.000115 The total net atomic charge of the unit cell is 0.000002 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= 97304 The rms potential error without charges in kcal/mol is= 3.28728 The rms potential error with partial charges in kcal/mol is= 0.57716 The RRMSE value at monopole order= 0.17557 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57233 The RRMSE value at monopole order with cloud penetration is= 0.17411 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50908 The RRMSE value at dipole order= 0.15486 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50191 The RRMSE value at dipole order with cloud penetration= 0.15268 ****************************************************** 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.