62 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.941300 0.000000 0.000000 }, { 0.575389 10.926160 0.000000 }, { 2.732995 2.592858 11.448080 }] Mn 10.366382 10.620415 9.817988 1.026456 Mn 4.465308 5.021924 7.354132 1.026396 Mn 3.883302 2.898603 1.630092 1.026777 Mn 9.784376 8.497094 4.093948 1.026049 Nb 9.933724 5.167205 8.586060 0.794572 Nb 4.315960 8.351813 2.862020 0.794571 H 7.555740 9.391767 6.636452 0.147333 H 7.506955 9.328875 10.565433 0.143867 H 5.840063 7.764063 10.535668 0.147331 H 5.905434 7.809474 6.606687 0.143866 H 6.693944 4.127251 4.811628 0.147337 H 6.742729 4.190143 0.882647 0.143872 H 8.409621 5.754955 0.912412 0.147330 H 8.344250 5.709544 4.841393 0.143872 C 9.751249 2.986541 9.147016 0.028507 C 11.145428 4.919177 10.466980 -0.116308 C 9.908331 6.613999 6.865070 0.002463 C 10.200450 7.279361 9.375863 -0.005792 C 7.198296 9.077357 7.435528 -0.034111 C 7.163496 9.038321 9.751475 -0.038800 C 12.120967 5.234750 8.025104 0.028518 C 10.117688 3.944135 6.705140 -0.116297 C 8.490268 5.268648 10.307050 0.002615 C 7.810464 5.011924 7.796257 -0.005792 C 6.172836 8.104478 9.736592 -0.034119 C 6.213648 8.137177 7.420645 -0.038783 C 4.498435 10.532477 2.301064 0.028594 C 3.104256 8.599841 0.981100 -0.116308 C 4.341353 6.905019 4.583010 0.002561 C 4.049234 6.239657 2.072217 -0.005726 C 7.051388 4.441661 4.012552 -0.034109 C 7.086188 4.480697 1.696605 -0.038797 C 2.128717 8.284268 3.422976 0.028434 C 4.131996 9.574883 4.742940 -0.116297 C 5.759416 8.250370 1.141030 0.002550 C 6.439220 8.507094 3.651823 -0.005865 C 8.076848 5.414540 1.711488 -0.034120 C 8.036036 5.381841 4.027435 -0.038783 N 10.284302 12.801499 9.432073 -0.358518 N 9.025693 2.183176 -0.033199 -0.336314 N 9.874964 7.332837 5.964908 -0.382320 N 10.327166 8.354358 9.759259 -0.403679 N 7.652593 9.549257 8.605865 0.371075 N 2.291558 5.218591 7.740047 -0.358521 N 10.228382 3.324195 5.757239 -0.336323 N 7.774180 5.339772 11.207212 -0.382440 N 6.730291 4.941916 7.412861 -0.403678 N 5.677698 7.675627 8.566255 0.371070 N 3.965382 0.717519 2.016007 -0.358554 N 2.490996 8.742984 0.033199 -0.336277 N 4.374720 6.186181 5.483172 -0.382377 N 3.922518 5.164660 1.688821 -0.403721 N 6.597091 3.969761 2.842215 0.371064 N 11.958126 8.300427 3.708033 -0.358430 N 4.021302 10.194823 5.690841 -0.336266 N 6.475504 8.179246 0.240868 -0.382378 N 7.519393 8.577102 4.035219 -0.403583 N 8.571986 5.843391 2.881825 0.371072 O 8.549650 10.502044 8.605980 -0.441191 O 4.679054 6.829916 8.566140 -0.441193 O 5.700034 3.016974 2.842100 -0.441223 O 9.570630 6.689102 2.881940 -0.441156 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 10.366382 10.620415 9.817988 1.026456 165.127276 0.36145321E+04 0.13460240E+06 23.391712 18.935723 0.398125 1.911519 0.999790 53.259871 153.542123 0.442143 0.372000 -1.173478 0.119222 0.014491 -0.038268 0.126049 -0.035076 0.017666 0.011548 0.318318 0.145538 -0.187995 0.046398 0.141597 27.449072 19.431452 2.844120 -1.451205 41.878594 -0.602032 21.037168 4.907435 2 Mn 4.465308 5.021924 7.354132 1.026396 165.138518 0.36148397E+04 0.13461691E+06 23.392879 18.936640 0.398017 1.911478 0.999790 53.261338 153.548854 0.442127 0.372004 -1.173473 -0.020744 -0.118293 0.038264 0.126046 -0.018168 0.012461 0.017032 -0.323937 0.145503 -0.187996 0.046388 0.141608 27.450462 42.117487 1.649653 -0.677523 19.195746 -1.417607 21.038153 4.907424 3 Mn 3.883302 2.898603 1.630092 1.026777 165.101206 0.36137809E+04 0.13456690E+06 23.388873 18.933361 0.398421 1.911629 0.999790 53.256776 153.526920 0.442186 0.371985 -1.173495 -0.119206 -0.014489 0.038257 0.126030 -0.035079 0.017663 0.011536 0.318320 0.145492 -0.187988 0.046383 0.141605 27.445839 19.429226 2.843724 -1.450970 41.873677 -0.602004 21.034615 4.907667 4 Mn 9.784376 8.497094 4.093948 1.026049 165.176363 0.36158962E+04 0.13466667E+06 23.396736 18.939747 0.397808 1.911373 0.999791 53.266487 153.571770 0.442077 0.372018 -1.173457 0.020746 0.118214 -0.038250 0.125968 -0.018162 0.012468 0.017058 -0.323765 0.145448 -0.187902 0.046361 0.141541 27.454988 42.124636 1.650039 -0.677577 19.198813 -1.417867 21.041516 4.907355 5 Nb 9.933724 5.167205 8.586060 0.794572 197.369425 0.29836302E+04 0.10614226E+06 28.453858 19.190782 3.654716 2.595715 0.999286 99.723464 283.049630 0.371956 0.462883 -1.108596 0.020195 -0.021268 -0.000020 0.029328 0.003280 0.003757 0.003539 0.000335 0.063654 -0.013894 -0.008229 0.022123 35.895877 33.466681 0.112411 -0.398901 33.454981 -0.378718 40.765969 0.570929 6 Nb 4.315960 8.351813 2.862020 0.794571 197.369239 0.29836203E+04 0.10614193E+06 28.453934 19.190819 3.654685 2.595704 0.999285 99.724168 283.052649 0.371953 0.462887 -1.108593 -0.020189 0.021280 0.000013 0.029334 0.003290 0.003749 0.003556 0.000400 0.063679 -0.013909 -0.008224 0.022133 35.895991 33.467188 0.112437 -0.399041 33.455043 -0.378657 40.765743 0.570966 7 H 7.555740 9.391767 6.636452 0.147333 1.113250 0.82245076E+01 0.82006871E+02 1.843333 1.731970 -1.205434 2.338350 0.996075 3.496141 10.145833 0.449121 1.367735 -0.691250 0.010620 0.017845 -0.039297 0.044446 0.008100 -0.001076 -0.007164 -0.005612 0.017582 -0.012187 -0.000258 0.012445 1.885053 1.596077 0.137117 -0.273726 1.598352 -0.224442 2.460730 0.000656 8 H 7.506955 9.328875 10.565433 0.143867 0.870134 0.59674127E+01 0.55782243E+02 1.645122 1.532711 -1.365943 2.256936 0.993841 3.660321 10.824714 0.443844 1.476271 -0.667642 0.008296 0.011936 0.042485 0.044903 0.004364 0.001370 -0.002819 -0.005693 0.034280 -0.011214 -0.000763 0.011977 1.723270 1.475830 0.159158 0.328891 1.472381 0.337467 2.221598 -0.000411 9 H 5.840063 7.764063 10.535668 0.147331 1.113315 0.82251061E+01 0.82014338E+02 1.843400 1.732028 -1.205473 2.338323 0.996075 3.496261 10.146277 0.449116 1.367728 -0.691250 -0.018380 -0.009661 0.039296 0.044445 0.007759 -0.007210 -0.000695 0.007286 0.017583 -0.012187 -0.000256 0.012443 1.885122 1.612801 0.136247 -0.238539 1.581733 -0.261558 2.460832 0.000655 10 H 5.905434 7.809474 6.606687 0.143866 0.870132 0.59673805E+01 0.55781877E+02 1.645121 1.532709 -1.365947 2.256936 0.993841 3.660308 10.824675 0.443843 1.476274 -0.667641 -0.012355 -0.007657 -0.042485 0.044902 0.004041 -0.002743 0.001517 0.006579 0.034279 -0.011214 -0.000763 0.011977 1.723269 1.489105 0.158458 0.354298 1.459102 0.310690 2.221602 -0.000411 11 H 6.693944 4.127251 4.811628 0.147337 1.113249 0.82245066E+01 0.82006979E+02 1.843343 1.731978 -1.205441 2.338349 0.996075 3.496149 10.145912 0.449116 1.367749 -0.691247 -0.010617 -0.017847 0.039299 0.044448 0.008101 -0.001074 -0.007164 -0.005614 0.017579 -0.012188 -0.000256 0.012444 1.885063 1.596084 0.137118 -0.273728 1.598359 -0.224443 2.460747 0.000660 12 H 6.742729 4.190143 0.882647 0.143872 0.870129 0.59673715E+01 0.55781796E+02 1.645119 1.532709 -1.365956 2.256932 0.993841 3.660316 10.824715 0.443843 1.476276 -0.667641 -0.008294 -0.011936 -0.042486 0.044904 0.004364 0.001371 -0.002819 -0.005693 0.034278 -0.011214 -0.000763 0.011977 1.723266 1.475827 0.159157 0.328890 1.472378 0.337466 2.221593 -0.000413 13 H 8.409621 5.754955 0.912412 0.147330 1.113280 0.82248086E+01 0.82010850E+02 1.843387 1.732018 -1.205497 2.338321 0.996075 3.496215 10.146200 0.449108 1.367761 -0.691244 0.018380 0.009663 -0.039299 0.044448 0.007759 -0.007213 -0.000697 0.007282 0.017583 -0.012186 -0.000259 0.012445 1.885109 1.612792 0.136245 -0.238536 1.581725 -0.261555 2.460810 0.000659 14 H 8.344250 5.709544 4.841393 0.143872 0.870116 0.59672498E+01 0.55780403E+02 1.645108 1.532698 -1.365965 2.256932 0.993841 3.660276 10.824590 0.443842 1.476286 -0.667639 0.012357 0.007658 0.042485 0.044903 0.004041 -0.002743 0.001516 0.006576 0.034277 -0.011213 -0.000763 0.011976 1.723256 1.489095 0.158456 0.354293 1.459092 0.310685 2.221581 -0.000413 15 C 9.751249 2.986541 9.147016 0.028507 44.143988 0.53715029E+03 0.13204352E+05 10.830241 7.900120 0.401233 2.077156 0.999810 29.704906 84.993469 0.571850 0.435715 -1.060963 -0.005955 -0.072459 0.022106 0.075990 0.007794 0.000589 0.080511 0.294014 0.343326 -0.223591 0.089834 0.133757 13.233689 6.984579 1.638416 -0.394261 24.099745 -4.092227 8.616742 0.024344 16 C 11.145428 4.919177 10.466980 -0.116308 41.914507 0.67042578E+03 0.17526474E+05 10.646134 8.996245 0.176482 1.980607 0.999018 33.139054 99.757082 0.517558 0.452692 -1.044459 0.013266 -0.017211 0.006613 0.022714 0.026283 -0.149172 0.023151 -0.076586 -0.362725 -0.218373 0.097167 0.121206 11.352450 10.738429 -0.697449 3.917734 8.185719 -0.608202 15.133203 -0.010667 17 C 9.908331 6.613999 6.865070 0.002463 40.400246 0.58485885E+03 0.14727726E+05 10.278473 8.308590 0.398363 2.068598 0.999938 30.767401 89.924840 0.549524 0.442624 -1.053823 0.041872 0.032586 -0.071823 0.089295 0.023157 -0.000637 0.164441 0.100093 -0.250426 -0.215302 0.084367 0.130935 11.369589 7.598514 -0.706547 1.145142 10.451017 -4.715728 16.059237 0.023171 18 C 10.200450 7.279361 9.375863 -0.005792 40.892893 0.59718940E+03 0.15125798E+05 10.400972 8.409065 0.344339 2.044792 0.999905 31.239204 91.745956 0.544610 0.444032 -1.052365 0.048754 0.072112 0.037625 0.094830 -0.034279 -0.021354 -0.107830 0.241497 0.307542 -0.214755 0.073749 0.141005 11.632997 7.087525 -0.488326 0.025853 17.620860 4.311717 10.190606 0.028014 19 C 7.198296 9.077357 7.435528 -0.034111 28.288848 0.36902059E+03 0.83714171E+04 8.265793 6.570389 0.009629 2.027773 0.997473 26.991890 77.551194 0.615453 0.438695 -1.044893 -0.005901 0.028598 -0.004041 0.029478 -0.018894 0.012800 0.007118 -0.025674 -0.051478 -0.030427 -0.000997 0.031424 9.191686 7.966625 3.349069 1.464342 7.758956 1.581556 11.849478 0.006345 20 C 7.163496 9.038321 9.751475 -0.038800 29.233225 0.40862973E+03 0.95230349E+04 8.574394 7.021823 -0.179746 1.959175 0.997093 27.741262 81.166838 0.580844 0.452482 -1.035345 -0.007255 0.026481 0.000666 0.027465 -0.017512 -0.006198 -0.014109 -0.023389 -0.020916 -0.026061 -0.001390 0.027451 9.379918 8.249430 3.455272 0.426867 8.117585 0.567341 11.772740 0.006605 21 C 12.120967 5.234750 8.025104 0.028518 44.143009 0.53713585E+03 0.13203911E+05 10.830117 7.900037 0.401207 2.077156 0.999810 29.704432 84.991886 0.571850 0.435718 -1.060961 0.072664 0.002148 -0.022122 0.075987 0.023187 0.080432 -0.003654 -0.290748 0.343337 -0.223591 0.089831 0.133760 13.233536 24.224219 0.730521 -4.107228 6.859751 -0.178508 8.616637 0.024340 22 C 10.117688 3.944135 6.705140 -0.116297 41.913873 0.67041303E+03 0.17526053E+05 10.646036 8.996169 0.176465 1.980607 0.999018 33.138661 99.755580 0.517560 0.452693 -1.044459 0.016492 -0.014133 -0.006624 0.022707 0.022114 0.015269 -0.150187 0.081668 -0.362723 -0.218373 0.097162 0.121211 11.352345 8.119452 -0.559527 -0.401328 10.804541 3.944267 15.133041 -0.010669 23 C 8.490268 5.268648 10.307050 0.002615 40.395237 0.58477014E+03 0.14724937E+05 10.277643 8.307963 0.398372 2.068628 0.999938 30.765217 89.916839 0.549544 0.442624 -1.053823 -0.034773 -0.040088 0.071851 0.089324 0.028287 0.164193 -0.009283 -0.094679 -0.250466 -0.215320 0.084375 0.130946 11.368639 10.368063 -0.852348 -4.648487 7.680051 1.391404 16.057802 0.023197 24 C 7.810464 5.011924 7.796257 -0.005792 40.893079 0.59719202E+03 0.15125885E+05 10.401011 8.409087 0.344330 2.044788 0.999905 31.239288 91.746338 0.544608 0.444033 -1.052365 -0.074566 -0.044883 -0.037654 0.094828 -0.021403 -0.108809 -0.015659 -0.247361 0.307518 -0.214754 0.073751 0.141003 11.633045 17.540555 -1.038795 4.307112 7.167967 -0.200928 10.190615 0.028016 25 C 6.172836 8.104478 9.736592 -0.034119 28.289173 0.36902489E+03 0.83715374E+04 8.265814 6.570393 0.009683 2.027783 0.997473 26.992212 77.552174 0.615458 0.438691 -1.044896 -0.028254 0.007407 0.004039 0.029487 -0.020135 0.007777 0.012413 0.021574 -0.051454 -0.030426 -0.000994 0.031420 9.191715 8.111305 3.341466 1.656374 7.614310 1.379139 11.849530 0.006346 26 C 6.213648 8.137177 7.420645 -0.038783 29.232690 0.40862018E+03 0.95227534E+04 8.574289 7.021737 -0.179745 1.959182 0.997093 27.740889 81.165406 0.580848 0.452481 -1.035346 -0.026059 0.008633 -0.000669 0.027460 -0.018645 -0.014418 -0.005447 0.019587 -0.020931 -0.026063 -0.001394 0.027458 9.379805 8.480735 3.443021 0.589003 7.886045 0.396441 11.772637 0.006607 27 C 4.498435 10.532477 2.301064 0.028594 44.143260 0.53713800E+03 0.13204001E+05 10.830203 7.900083 0.401140 2.077136 0.999810 29.704531 84.992796 0.571844 0.435721 -1.060957 0.005965 0.072468 -0.022122 0.076004 0.007796 0.000583 0.080508 0.294020 0.343348 -0.223596 0.089834 0.133762 13.233655 6.984568 1.638423 -0.394264 24.099689 -4.092213 8.616707 0.024360 28 C 3.104256 8.599841 0.981100 -0.116308 41.915145 0.67043971E+03 0.17526906E+05 10.646192 8.996306 0.176497 1.980608 0.999018 33.139261 99.757465 0.517560 0.452689 -1.044462 -0.013258 0.017204 -0.006617 0.022705 0.026286 -0.149177 0.023147 -0.076575 -0.362664 -0.218364 0.097154 0.121210 11.352505 10.738497 -0.697440 3.917743 8.185781 -0.608182 15.133237 -0.010671 29 C 4.341353 6.905019 4.583010 0.002561 40.396926 0.58480009E+03 0.14725869E+05 10.277899 8.308156 0.398409 2.068632 0.999938 30.765927 89.919237 0.549540 0.442622 -1.053825 -0.041868 -0.032590 0.071846 0.089314 0.023159 -0.000638 0.164445 0.100107 -0.250455 -0.215312 0.084376 0.130936 11.368932 7.598125 -0.706492 1.145048 10.450445 -4.715409 16.058226 0.023189 30 C 4.049234 6.239657 2.072217 -0.005726 40.891106 0.59715722E+03 0.15124783E+05 10.400671 8.408834 0.344337 2.044801 0.999905 31.238462 91.743249 0.544617 0.444032 -1.052365 -0.048745 -0.072118 -0.037649 0.094840 -0.034281 -0.021360 -0.107830 0.241504 0.307552 -0.214759 0.073750 0.141009 11.632649 7.087345 -0.488311 0.025849 17.620321 4.311552 10.190282 0.028025 31 C 7.051388 4.441661 4.012552 -0.034109 28.288918 0.36902083E+03 0.83714179E+04 8.265765 6.570354 0.009675 2.027787 0.997473 26.991947 77.551149 0.615460 0.438690 -1.044897 0.005913 -0.028606 0.004044 0.029490 -0.018883 0.012803 0.007116 -0.025682 -0.051456 -0.030423 -0.000991 0.031414 9.191668 7.966611 3.349077 1.464355 7.758944 1.581573 11.849448 0.006354 32 C 7.086188 4.480697 1.696605 -0.038797 29.233306 0.40863098E+03 0.95230721E+04 8.574403 7.021826 -0.179748 1.959176 0.997093 27.741340 81.167125 0.580845 0.452481 -1.035345 0.007262 -0.026482 -0.000671 0.027468 -0.017508 -0.006198 -0.014112 -0.023391 -0.020906 -0.026061 -0.001389 0.027450 9.379930 8.249448 3.455288 0.426850 8.117608 0.567327 11.772734 0.006604 33 C 2.128717 8.284268 3.422976 0.028434 44.146436 0.53718506E+03 0.13205392E+05 10.830511 7.900286 0.401353 2.077177 0.999810 29.705967 84.996485 0.571855 0.435705 -1.060971 -0.072645 -0.002147 0.022115 0.075967 0.023189 0.080424 -0.003652 -0.290708 0.343334 -0.223569 0.089812 0.133757 13.234064 24.225298 0.730571 -4.107430 6.859975 -0.178522 8.616919 0.024330 34 C 4.131996 9.574883 4.742940 -0.116297 41.915028 0.67043754E+03 0.17526836E+05 10.646183 8.996301 0.176469 1.980601 0.999018 33.139157 99.757135 0.517559 0.452690 -1.044462 -0.016492 0.014122 0.006628 0.022701 0.022118 0.015271 -0.150178 0.081681 -0.362690 -0.218361 0.097159 0.121203 11.352495 8.119574 -0.559538 -0.401345 10.804670 3.944281 15.133240 -0.010669 35 C 5.759416 8.250370 1.141030 0.002550 40.397523 0.58481119E+03 0.14726219E+05 10.277982 8.308222 0.398411 2.068627 0.999938 30.766266 89.920450 0.549539 0.442621 -1.053825 0.034765 0.040090 -0.071834 0.089308 0.028285 0.164192 -0.009282 -0.094668 -0.250430 -0.215312 0.084366 0.130946 11.369022 10.368400 -0.852395 -4.648676 7.680303 1.391481 16.058363 0.023189 36 C 6.439220 8.507094 3.651823 -0.005865 40.896325 0.59724940E+03 0.15127683E+05 10.401475 8.409430 0.344379 2.044784 0.999906 31.240795 91.751441 0.544604 0.444026 -1.052370 0.074553 0.044875 0.037635 0.094806 -0.021408 -0.108804 -0.015655 -0.247323 0.307536 -0.214737 0.073731 0.141006 11.633593 17.541457 -1.038873 4.307362 7.168262 -0.200953 10.191060 0.028009 37 C 8.076848 5.414540 1.711488 -0.034120 28.289406 0.36902912E+03 0.83716669E+04 8.265902 6.570462 0.009590 2.027755 0.997473 26.992324 77.552944 0.615449 0.438695 -1.044892 0.028252 -0.007406 -0.004041 0.029485 -0.020138 0.007779 0.012415 0.021558 -0.051443 -0.030427 -0.000990 0.031417 9.191813 8.111396 3.341511 1.656393 7.614405 1.379162 11.849638 0.006350 38 C 8.036036 5.381841 4.027435 -0.038783 29.232881 0.40862368E+03 0.95228630E+04 8.574360 7.021793 -0.179799 1.959165 0.997093 27.741004 81.166071 0.580842 0.452485 -1.035343 0.026069 -0.008637 0.000667 0.027470 -0.018638 -0.014419 -0.005450 0.019574 -0.020928 -0.026061 -0.001388 0.027449 9.379890 8.480820 3.443065 0.589019 7.886125 0.396447 11.772724 0.006606 39 N 10.284302 12.801499 9.432073 -0.358518 47.233640 0.55446224E+03 0.13574654E+05 10.819168 7.649164 0.328824 2.102648 0.998401 29.706397 81.566454 0.632211 0.395719 -1.099924 -0.031413 0.047925 -0.002165 0.057344 0.014143 -0.000847 0.057446 0.203379 0.199963 -0.151111 0.068650 0.082461 13.589722 6.894246 2.460007 -0.578053 25.991820 -4.480883 7.883101 0.040009 40 N 9.025693 2.183176 -0.033199 -0.336314 33.766412 0.55599884E+03 0.13655087E+05 8.555748 7.660968 0.419967 2.087275 0.999893 31.130632 86.298795 0.630029 0.395845 -1.097147 -0.064290 -0.007508 -0.115723 0.132595 0.027677 -0.171435 0.038160 -0.102947 -0.385426 -0.249345 0.121300 0.128045 8.779080 8.477546 -0.785366 2.888129 6.635485 -0.438197 11.224209 0.021654 41 N 9.874964 7.332837 5.964908 -0.382320 41.285707 0.61356134E+03 0.15461540E+05 9.942721 8.156496 0.113922 2.027652 0.997146 30.800725 86.801392 0.597765 0.406612 -1.088611 0.042972 -0.045692 0.026928 0.068260 0.008242 0.001107 0.113432 0.103287 -0.207192 -0.159530 0.070125 0.089406 10.856302 7.323290 -0.299434 0.691646 9.306822 -4.674194 15.938793 0.053217 42 N 10.327166 8.354358 9.759259 -0.403679 41.616808 0.61558316E+03 0.15519001E+05 10.015998 8.147019 0.198236 2.047916 0.997064 31.105469 87.563336 0.600879 0.404336 -1.090580 0.006336 -0.056414 -0.004125 0.056918 -0.039435 -0.019705 -0.077346 0.190714 0.190145 -0.162957 0.070729 0.092228 11.171923 6.908662 -0.667504 0.176044 17.759153 3.579308 8.847953 0.040953 43 N 7.652593 9.549257 8.605865 0.371075 21.353561 0.24063622E+03 0.47957901E+04 6.407081 4.991393 0.164945 2.183038 0.999229 20.111440 50.300782 0.791577 0.388252 -1.101948 0.036900 0.067237 -0.003356 0.076771 0.023169 -0.002876 0.001070 -0.013958 0.064444 -0.035092 0.013368 0.021723 7.215724 6.194246 2.884061 0.774747 6.629504 0.798822 8.823421 0.009694 44 N 2.291558 5.218591 7.740047 -0.358521 47.233127 0.55445517E+03 0.13574433E+05 10.819079 7.649105 0.328858 2.102662 0.998401 29.706187 81.565639 0.632215 0.395718 -1.099925 -0.046208 0.033898 0.002151 0.057349 0.024744 0.057322 -0.003871 -0.199273 0.199965 -0.151107 0.068646 0.082461 13.589608 26.197156 1.443460 -4.505029 6.688632 -0.341604 7.883034 0.040004 45 N 10.228382 3.324195 5.757239 -0.336323 33.765918 0.55598772E+03 0.13654733E+05 8.555618 7.660850 0.420000 2.087285 0.999893 31.130513 86.297933 0.630040 0.395840 -1.097151 0.010884 0.063817 0.115717 0.132595 0.022120 0.029089 -0.173199 0.108182 -0.385446 -0.249342 0.121295 0.128046 8.778949 6.557995 -0.684268 -0.285702 8.554814 2.907142 11.224039 0.021654 46 N 7.774180 5.339772 11.207212 -0.382440 41.292978 0.61369871E+03 0.15465898E+05 9.943981 8.157490 0.113773 2.027564 0.997146 30.803876 86.813344 0.597719 0.406620 -1.088604 0.043386 -0.045313 -0.026959 0.068282 0.013624 0.113354 -0.004857 -0.101005 -0.207224 -0.159559 0.070134 0.089425 10.857723 9.270975 -0.401999 -4.632036 7.361123 0.936639 15.941070 0.053250 47 N 6.730291 4.941916 7.412861 -0.403678 41.617195 0.61558928E+03 0.15519204E+05 10.016081 8.147075 0.198201 2.047905 0.997064 31.105586 87.563985 0.600875 0.404337 -1.090578 0.056006 -0.009287 0.004109 0.056919 -0.029200 -0.078278 -0.015612 -0.197936 0.190128 -0.162953 0.070727 0.092226 11.172022 17.659215 -1.233651 3.583644 7.008830 -0.012428 8.848020 0.040952 48 N 5.677698 7.675627 8.566255 0.371070 21.353716 0.24063815E+03 0.47958370E+04 6.407103 4.991406 0.164956 2.183038 0.999229 20.111536 50.301029 0.791578 0.388251 -1.101949 -0.069087 -0.033310 0.003354 0.076771 0.022309 0.000917 -0.002923 0.018752 0.064444 -0.035093 0.013371 0.021722 7.215753 6.931229 2.845256 0.838477 5.892547 0.731680 8.823482 0.009696 49 N 3.965382 0.717519 2.016007 -0.358554 47.237894 0.55451884E+03 0.13576402E+05 10.819842 7.649575 0.328785 2.102616 0.998401 29.707859 81.571870 0.632191 0.395721 -1.099921 0.031431 -0.047940 0.002150 0.057366 0.014152 -0.000851 0.057451 0.203384 0.199998 -0.151122 0.068648 0.082473 13.590661 6.894645 2.460249 -0.578109 25.993777 -4.481244 7.883561 0.040002 50 N 2.490996 8.742984 0.033199 -0.336277 33.763860 0.55594369E+03 0.13653368E+05 8.555229 7.660513 0.420080 2.087322 0.999893 31.129573 86.294162 0.630059 0.395837 -1.097155 0.064293 0.007504 0.115698 0.132574 0.027680 -0.171413 0.038151 -0.102943 -0.385372 -0.249314 0.121284 0.128030 8.778543 8.477036 -0.785302 2.887932 6.635106 -0.438161 11.223487 0.021635 51 N 4.374720 6.186181 5.483172 -0.382377 41.289351 0.61363036E+03 0.15463733E+05 9.943372 8.157010 0.113815 2.027599 0.997147 30.802254 86.807309 0.597740 0.406618 -1.088606 -0.042975 0.045709 -0.026938 0.068278 0.008243 0.001107 0.113441 0.103296 -0.207230 -0.159546 0.070129 0.089417 10.857036 7.323744 -0.299458 0.691697 9.307394 -4.674561 15.939969 0.053260 52 N 3.922518 5.164660 1.688821 -0.403721 41.620434 0.61565048E+03 0.15521144E+05 10.016629 8.147506 0.198139 2.047865 0.997064 31.107048 87.569428 0.600856 0.404340 -1.090575 -0.006321 0.056432 0.004105 0.056933 -0.039444 -0.019709 -0.077348 0.190722 0.190167 -0.162967 0.070731 0.092236 11.172663 6.909061 -0.667599 0.176046 17.760432 3.579579 8.848495 0.040950 53 N 6.597091 3.969761 2.842215 0.371064 21.353942 0.24064074E+03 0.47959071E+04 6.407162 4.991443 0.164936 2.183028 0.999229 20.111712 50.301760 0.791571 0.388253 -1.101946 -0.036901 -0.067252 0.003357 0.076784 0.023182 -0.002875 0.001067 -0.013965 0.064458 -0.035107 0.013379 0.021728 7.215825 6.194335 2.884115 0.774765 6.629603 0.798843 8.823536 0.009706 54 N 11.958126 8.300427 3.708033 -0.358430 47.229754 0.55440641E+03 0.13572944E+05 10.818583 7.648782 0.328806 2.102668 0.998400 29.704883 81.561234 0.632226 0.395720 -1.099924 0.046185 -0.033893 -0.002147 0.057327 0.024737 0.057314 -0.003870 -0.199252 0.199941 -0.151088 0.068638 0.082450 13.588939 26.195768 1.443361 -4.504758 6.688365 -0.341580 7.882683 0.039985 55 N 4.021302 10.194823 5.690841 -0.336266 33.763569 0.55593722E+03 0.13653161E+05 8.555148 7.660441 0.420112 2.087332 0.999893 31.129514 86.293691 0.630065 0.395834 -1.097157 -0.010884 -0.063820 -0.115691 0.132574 0.022116 0.029077 -0.173186 0.108165 -0.385369 -0.249312 0.121272 0.128040 8.778461 6.557654 -0.684224 -0.285694 8.554334 2.906942 11.223394 0.021628 56 N 6.475504 8.179246 0.240868 -0.382378 41.289715 0.61363752E+03 0.15463964E+05 9.943448 8.157074 0.113790 2.027589 0.997146 30.802411 86.807998 0.597735 0.406619 -1.088605 -0.043373 0.045312 0.026952 0.068270 0.013622 0.113347 -0.004860 -0.100986 -0.207228 -0.159549 0.070134 0.089415 10.857115 9.270507 -0.401980 -4.631742 7.360753 0.936586 15.940085 0.053264 57 N 7.519393 8.577102 4.035219 -0.403583 41.613479 0.61551850E+03 0.15516966E+05 10.015468 8.146592 0.198186 2.047927 0.997063 31.103893 87.557799 0.600895 0.404336 -1.090579 -0.055979 0.009273 -0.004117 0.056891 -0.029199 -0.078275 -0.015610 -0.197907 0.190125 -0.162938 0.070715 0.092224 11.171313 17.658021 -1.233526 3.583378 7.008441 -0.012419 8.847476 0.040935 58 N 8.571986 5.843391 2.881825 0.371072 21.353927 0.24064109E+03 0.47959118E+04 6.407149 4.991439 0.164998 2.183050 0.999229 20.111660 50.301482 0.791574 0.388251 -1.101948 0.069075 0.033307 -0.003351 0.076759 0.022301 0.000923 -0.002921 0.018729 0.064447 -0.035082 0.013360 0.021723 7.215808 6.931293 2.845295 0.838490 5.892604 0.731692 8.823527 0.009684 59 O 8.549650 10.502044 8.605980 -0.441191 30.427350 0.43965388E+03 0.10010301E+05 7.658725 6.441017 0.666262 2.286963 0.998704 25.788955 65.111437 0.760222 0.353858 -1.147711 -0.080052 -0.030167 0.013097 0.086544 0.110479 0.022383 0.009302 -0.004439 -0.414066 -0.140484 -0.040590 0.181074 8.470629 9.021396 4.550644 1.236196 10.555625 0.901953 5.834867 0.053666 60 O 4.679054 6.829916 8.566140 -0.441193 30.427620 0.43965900E+03 0.10010448E+05 7.658765 6.441052 0.666238 2.286952 0.998704 25.789081 65.111886 0.760221 0.353858 -1.147711 0.034331 0.078361 -0.013111 0.086550 0.109637 0.010467 0.021869 0.027625 -0.414069 -0.140486 -0.040591 0.181077 8.470674 11.029396 4.444925 0.965737 8.547725 1.187075 5.834901 0.053671 61 O 5.700034 3.016974 2.842100 -0.441223 30.429865 0.43969731E+03 0.10011543E+05 7.659144 6.441335 0.666249 2.286936 0.998704 25.790094 65.115260 0.760203 0.353858 -1.147710 0.080086 0.030175 -0.013092 0.086578 0.110486 0.022391 0.009294 -0.004445 -0.413969 -0.140455 -0.040610 0.181065 8.471122 9.021921 4.550969 1.236307 10.556266 0.902038 5.835179 0.053691 62 O 9.570630 6.689102 2.881940 -0.441156 30.426495 0.43963820E+03 0.10009856E+05 7.658583 6.440902 0.666249 2.286971 0.998704 25.788461 65.109946 0.760229 0.353858 -1.147711 -0.034332 -0.078318 0.013137 0.086515 0.109637 0.010482 0.021868 0.027599 -0.414158 -0.140515 -0.040577 0.181092 8.470472 11.029133 4.444812 0.965700 8.547529 1.187023 5.834755 0.053601 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 21.960846 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= 55672 The rms potential error without charges in kcal/mol is= 8.73340 The rms potential error with partial charges in kcal/mol is= 2.00102 The RRMSE value at monopole order= 0.22912 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.98315 The RRMSE value at monopole order with cloud penetration is= 0.22708 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.03544 The RRMSE value at dipole order= 0.11856 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.01701 The RRMSE value at dipole order with cloud penetration= 0.11645 ****************************************************** 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.