38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.743500 0.000000 0.000000 }, { -4.111879 9.925484 0.000000 }, { -4.111879 -4.430798 8.881626 }] Mn -3.385319 -0.563986 7.162143 1.073543 Mn 5.905061 6.058672 1.719483 1.073689 Mn -0.774582 4.916353 6.189072 1.073770 Mn 3.294324 0.578333 2.692554 1.074025 Mo -2.040561 1.363396 2.203798 0.474235 Mo -6.183197 4.131290 6.677828 0.474235 C -2.417888 0.497158 4.154469 0.069432 C -0.671955 2.519008 0.987193 0.059931 C 7.621864 3.204063 1.828194 0.069468 C 8.796682 -0.769280 1.841072 0.059956 C -1.384681 2.805292 3.683210 0.069479 C 8.159118 1.036623 0.133491 0.059973 C 6.588658 0.895928 2.299453 0.069521 C -0.034391 0.713105 2.694774 0.060011 C 4.937630 4.997528 4.727157 0.069462 C 3.191697 2.975678 7.894433 0.059950 C -5.102122 2.290623 7.053432 0.069437 C -6.276940 6.263966 7.040554 0.059937 C 3.904423 2.689394 5.198416 0.069525 C -5.639376 4.458063 8.748135 0.060022 C -4.068916 4.598758 6.582173 0.069474 C 2.554133 4.781581 6.186852 0.059962 N -2.649367 -0.017611 5.150721 -0.389967 N -0.007153 3.157433 0.294781 -0.394832 N 7.115837 4.211595 1.628446 -0.390002 N 4.774777 8.013476 1.718328 -0.394850 N -0.997695 3.513349 4.495613 -0.390035 N 3.711860 -3.630510 7.937776 -0.394873 N 5.464165 0.680635 2.283555 -0.390059 N 1.055764 0.445138 2.956960 -0.394904 N 5.169109 5.512297 3.730905 -0.389987 N 2.526895 2.337253 8.586845 -0.394849 N -4.596095 1.283091 7.253180 -0.389980 N -2.255035 -2.518790 7.163298 -0.394830 N 3.517437 1.981337 4.386013 -0.390075 N -1.192118 9.125196 0.943850 -0.394914 N -2.944423 4.814051 6.598071 -0.390018 N 1.463978 5.049548 5.924666 -0.394862 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 -3.385319 -0.563986 7.162143 1.073543 175.962590 0.33125844E+04 0.12050085E+06 24.229384 18.063179 0.441448 1.937703 0.999752 51.448041 145.814430 0.455859 0.369362 -1.177480 -0.003737 -0.009459 0.002408 0.010452 0.248948 0.206943 0.135870 0.236633 -0.327518 -0.224685 -0.216802 0.441487 29.837912 20.082456 -5.904511 -6.643354 38.286633 -9.850040 31.144648 4.804039 2 Mn 5.905061 6.058672 1.719483 1.073689 175.939979 0.33120771E+04 0.12047738E+06 24.227078 18.061539 0.441660 1.937786 0.999752 51.445660 145.803064 0.455891 0.369352 -1.177493 0.003729 0.009454 -0.002411 0.010445 0.249006 0.207003 0.135907 0.236709 -0.327583 -0.224747 -0.216856 0.441602 29.835024 20.080634 -5.903988 -6.642683 38.282756 -9.848938 31.141683 4.804154 3 Mn -0.774582 4.916353 6.189072 1.073770 175.920216 0.33115915E+04 0.12045506E+06 24.225154 18.060028 0.441868 1.937873 0.999751 51.443477 145.793133 0.455918 0.369344 -1.177501 0.007316 -0.000987 0.007378 0.010437 -0.082501 0.062159 -0.315284 -0.374355 0.107228 -0.224358 -0.216934 0.441292 29.832786 39.787837 4.857144 4.950756 20.721043 10.978856 28.989479 4.804309 4 Mn 3.294324 0.578333 2.692554 1.074025 175.889348 0.33108626E+04 0.12042145E+06 24.222079 18.057729 0.442141 1.937984 0.999751 51.439867 145.776698 0.455960 0.369332 -1.177516 -0.007313 0.000975 -0.007367 0.010426 -0.082518 0.062167 -0.315338 -0.374419 0.107255 -0.224401 -0.216967 0.441368 29.829065 39.782808 4.856450 4.949977 20.718509 10.977470 28.985880 4.804393 5 Mo -2.040561 1.363396 2.203798 0.474235 205.882928 0.28235033E+04 0.98940012E+05 28.366248 18.180424 3.186668 2.490416 0.996003 103.476663 290.244735 0.398173 0.438986 -1.124861 0.002753 -0.001818 -0.002936 0.004417 0.091050 0.147117 -0.098017 -0.075184 -0.120549 -0.237107 0.118300 0.118808 36.603057 36.445180 0.815192 1.317101 37.120678 -0.879896 36.243313 0.045266 6 Mo -6.183197 4.131290 6.677828 0.474235 205.882945 0.28235039E+04 0.98940038E+05 28.366248 18.180425 3.186668 2.490416 0.996003 103.476668 290.244746 0.398173 0.438986 -1.124861 -0.002742 0.001831 0.002938 0.004416 0.091043 0.147118 -0.098019 -0.075178 -0.120595 -0.237108 0.118300 0.118808 36.603055 36.445161 0.815107 1.317159 37.120794 -0.879831 36.243212 0.045264 7 C -2.417888 0.497158 4.154469 0.069432 40.642525 0.52934622E+03 0.12991110E+05 10.311492 7.902624 0.394216 2.079435 0.999941 29.426438 84.682380 0.564112 0.442419 -1.054795 0.000078 -0.026835 0.035817 0.044755 -0.005522 0.055954 0.118561 0.053885 -0.374026 -0.197178 0.077550 0.119628 11.824641 8.111788 1.481647 -3.100105 9.624121 -4.903658 17.738013 0.021745 8 C -0.671955 2.519008 0.987193 0.059931 40.203767 0.54217886E+03 0.13386408E+05 10.246391 7.997240 0.434342 2.089952 0.999949 29.658120 85.615687 0.560810 0.442353 -1.054800 0.028690 0.027039 -0.011051 0.040944 -0.089491 0.112608 0.092371 0.023994 -0.008151 -0.196531 0.078202 0.118329 11.629627 11.296591 3.397340 -4.772918 10.310993 -4.348033 13.281297 0.020570 9 C 7.621864 3.204063 1.828194 0.069468 40.642665 0.52934920E+03 0.12991267E+05 10.311724 7.902807 0.393996 2.079371 0.999941 29.426431 84.684023 0.564086 0.442437 -1.054779 -0.015897 0.037426 -0.018735 0.044771 0.124703 -0.013326 0.052909 0.170381 0.214180 -0.197204 0.077602 0.119601 11.824891 10.093099 -5.462632 0.633910 18.019494 -1.328355 7.362080 0.021757 10 C 8.796682 -0.769280 1.841072 0.059956 40.200472 0.54212729E+03 0.13384694E+05 10.245435 7.996560 0.434279 2.089938 0.999949 29.657001 85.608486 0.560870 0.442320 -1.054830 -0.011423 -0.038576 -0.007605 0.040945 0.019256 0.021800 -0.024237 0.289248 0.290095 -0.196500 0.078166 0.118334 11.628487 7.681897 -2.362247 -0.184214 19.619168 1.414227 7.584396 0.020586 11 C -1.384681 2.805292 3.683210 0.069479 40.643633 0.52936457E+03 0.12991774E+05 10.312036 7.903020 0.393902 2.079347 0.999941 29.426639 84.685808 0.564066 0.442448 -1.054770 0.024815 0.027515 0.025125 0.044768 -0.068508 -0.059816 -0.139022 0.054249 -0.120893 -0.197024 0.077576 0.119448 11.825288 8.355250 2.285864 2.908772 12.285637 6.189904 14.834979 0.021763 12 C 8.159118 1.036623 0.133491 0.059973 40.201135 0.54213697E+03 0.13385122E+05 10.245965 7.996927 0.434090 2.089894 0.999949 29.657053 85.611932 0.560821 0.442353 -1.054800 -0.013970 0.006578 -0.037892 0.040918 -0.005661 -0.083003 -0.063417 -0.042139 -0.463832 -0.196351 0.078167 0.118184 11.629131 8.052564 1.043154 2.815222 8.483100 3.543543 18.351730 0.020588 13 C 6.588658 0.895928 2.299453 0.069521 40.640642 0.52931840E+03 0.12990294E+05 10.311300 7.902512 0.393790 2.079316 0.999940 29.425630 84.680411 0.564104 0.442430 -1.054786 -0.040682 -0.016939 -0.008005 0.044789 -0.060692 0.000968 -0.021164 -0.269889 0.294623 -0.197110 0.077658 0.119452 11.824377 20.720486 1.788234 -0.291986 7.429291 -0.058043 7.323356 0.021789 14 C -0.034391 0.713105 2.694774 0.060011 40.197995 0.54208790E+03 0.13383467E+05 10.244965 7.996229 0.434125 2.089904 0.999949 29.656056 85.604706 0.560887 0.442315 -1.054833 0.031284 -0.018114 0.019278 0.040969 0.067198 -0.065529 0.005233 -0.263560 0.194166 -0.196452 0.078236 0.118216 11.627917 19.539922 -2.370905 1.667639 7.915574 -0.293338 7.428254 0.020617 15 C 4.937630 4.997528 4.727157 0.069462 40.641914 0.52933747E+03 0.12990860E+05 10.311461 7.902613 0.394118 2.079409 0.999941 29.426137 84.681789 0.564106 0.442425 -1.054790 -0.000071 0.026851 -0.035824 0.044770 -0.005527 0.055960 0.118564 0.053893 -0.374042 -0.197187 0.077556 0.119630 11.824590 8.111762 1.481632 -3.100079 9.624093 -4.903612 17.737914 0.021756 16 C 3.191697 2.975678 7.894433 0.059950 40.203131 0.54216943E+03 0.13386126E+05 10.246325 7.997203 0.434293 2.089941 0.999949 29.657816 85.614844 0.560807 0.442357 -1.054797 -0.028706 -0.027049 0.011053 0.040961 -0.089498 0.112615 0.092372 0.024003 -0.008177 -0.196542 0.078203 0.118338 11.629537 11.296517 3.397305 -4.772858 10.310924 -4.347973 13.281171 0.020585 17 C -5.102122 2.290623 7.053432 0.069437 40.643261 0.52935774E+03 0.12991511E+05 10.311753 7.902817 0.394094 2.079397 0.999941 29.426724 84.684586 0.564092 0.442431 -1.054785 0.015901 -0.037408 0.018730 0.044755 0.124700 -0.013329 0.052908 0.170371 0.214154 -0.197195 0.077597 0.119598 11.824939 10.093127 -5.462677 0.633920 18.019597 -1.328363 7.362093 0.021745 18 C -6.276940 6.263966 7.040554 0.059937 40.201107 0.54213675E+03 0.13384977E+05 10.245500 7.996596 0.434326 2.089949 0.999949 29.657304 85.609320 0.560873 0.442316 -1.054833 0.011415 0.038561 0.007598 0.040926 0.019251 0.021795 -0.024236 0.289241 0.290053 -0.196489 0.078165 0.118324 11.628575 7.681939 -2.362290 -0.184216 19.619355 1.414236 7.584432 0.020571 19 C 3.904423 2.689394 5.198416 0.069525 40.642791 0.52935145E+03 0.12991391E+05 10.311960 7.902969 0.393825 2.079329 0.999941 29.426265 84.684938 0.564062 0.442454 -1.054765 -0.024823 -0.027532 -0.025129 0.044784 -0.068515 -0.059814 -0.139028 0.054252 -0.120917 -0.197033 0.077577 0.119456 11.825196 8.355197 2.285841 2.908743 12.285546 6.189840 14.834845 0.021789 20 C -5.639376 4.458063 8.748135 0.060022 40.200231 0.54212241E+03 0.13384698E+05 10.245900 7.996883 0.433988 2.089869 0.999949 29.656632 85.611053 0.560815 0.442360 -1.054794 0.013983 -0.006576 0.037902 0.040930 -0.005670 -0.083005 -0.063428 -0.042141 -0.463839 -0.196359 0.078173 0.118186 11.629051 8.052518 1.043135 2.815193 8.483051 3.543502 18.351585 0.020610 21 C -4.068916 4.598758 6.582173 0.069474 40.641467 0.52933129E+03 0.12990670E+05 10.311372 7.902562 0.393869 2.079335 0.999940 29.425996 84.681242 0.564108 0.442425 -1.054791 0.040668 0.016927 0.008007 0.044772 -0.060694 0.000967 -0.021161 -0.269880 0.294588 -0.197101 0.077656 0.119445 11.824465 20.720665 1.788244 -0.291988 7.429334 -0.058043 7.323395 0.021764 22 C 2.554133 4.781581 6.186852 0.059962 40.198912 0.54210270E+03 0.13383898E+05 10.245031 7.996274 0.434229 2.089929 0.999949 29.656485 85.605611 0.560893 0.442308 -1.054839 -0.031273 0.018117 -0.019268 0.040957 0.067203 -0.065529 0.005239 -0.263545 0.194135 -0.196444 0.078230 0.118214 11.627998 19.540090 -2.370923 1.667657 7.915618 -0.293336 7.428287 0.020589 23 N -2.649367 -0.017611 5.150721 -0.389967 42.207028 0.55197387E+03 0.13482946E+05 9.915780 7.572617 0.456054 2.135284 0.999269 29.952903 81.839888 0.643628 0.389587 -1.105504 0.018561 0.000503 -0.048322 0.051766 -0.014871 0.040799 0.088826 0.031299 -0.305621 -0.153969 0.072030 0.081939 11.421354 7.324536 1.279331 -3.644375 9.299478 -5.396229 17.640048 0.021762 24 N -0.007153 3.157433 0.294781 -0.394832 40.936834 0.56042357E+03 0.13754922E+05 9.748410 7.647393 0.414522 2.115115 0.999196 30.386905 83.491405 0.637709 0.391329 -1.103190 -0.022315 -0.021241 0.047481 0.056600 -0.084913 0.082557 0.074162 -0.001974 -0.006164 -0.161171 0.073659 0.087512 11.068214 9.636151 2.911678 -4.844994 9.930793 -4.695708 13.637698 0.022508 25 N 7.115837 4.211595 1.628446 -0.390002 42.209193 0.55200917E+03 0.13484062E+05 9.916186 7.572913 0.456125 2.135292 0.999269 29.954003 81.844403 0.643607 0.389593 -1.105497 0.035356 -0.036528 -0.009894 0.051790 0.095435 -0.017204 0.034474 0.126567 0.196438 -0.154007 0.072105 0.081903 11.421827 9.221942 -5.994489 0.317260 18.172957 -1.556756 6.870583 0.021757 26 N 4.774777 8.013476 1.718328 -0.394850 40.936570 0.56042076E+03 0.13754775E+05 9.748218 7.647265 0.414514 2.115108 0.999197 30.386961 83.490104 0.637731 0.391318 -1.103202 -0.023180 0.051631 0.001630 0.056619 0.009945 0.003075 -0.028086 0.230838 0.252243 -0.161129 0.073557 0.087572 11.067987 7.296844 -3.166530 -0.420997 19.096930 0.600780 6.810186 0.022497 27 N -0.997695 3.513349 4.495613 -0.390035 42.211856 0.55205276E+03 0.13485397E+05 9.916602 7.573196 0.455981 2.135231 0.999269 29.955194 81.848573 0.643597 0.389591 -1.105498 0.006621 -0.035512 -0.037106 0.051786 -0.049744 -0.048894 -0.104241 0.064666 -0.108848 -0.153798 0.072033 0.081765 11.422364 8.106136 2.497632 3.037463 11.483345 6.911498 14.677610 0.021763 28 N 3.711860 -3.630510 7.937776 -0.394873 40.944192 0.56054694E+03 0.13758777E+05 9.749842 7.648443 0.414316 2.115028 0.999197 30.389167 83.501518 0.637636 0.391350 -1.103169 0.011116 0.029732 0.046941 0.056666 -0.006426 -0.069473 -0.039731 -0.008025 -0.395259 -0.160964 0.073447 0.087517 11.069929 7.829689 1.257372 3.044755 8.248612 4.532615 17.131484 0.022499 29 N 5.464165 0.680635 2.283555 -0.390059 42.211545 0.55204867E+03 0.13485230E+05 9.916447 7.573106 0.456099 2.135267 0.999270 29.955071 81.847195 0.643610 0.389585 -1.105506 0.047304 -0.000524 -0.021121 0.051808 -0.044450 0.003252 -0.003844 -0.210851 0.236773 -0.153901 0.072107 0.081794 11.422149 21.101606 1.874838 -0.264210 6.513980 0.412436 6.650862 0.021748 30 N 1.055764 0.445138 2.956960 -0.394904 40.939750 0.56047565E+03 0.13756477E+05 9.748805 7.647715 0.414700 2.115146 0.999197 30.388092 83.494654 0.637702 0.391325 -1.103196 -0.056614 0.000648 0.002207 0.056660 0.057681 -0.054553 0.019874 -0.200728 0.181403 -0.161096 0.073511 0.087585 11.068671 19.608974 -1.504198 1.410576 6.678745 0.105289 6.918292 0.022486 31 N 5.169109 5.512297 3.730905 -0.389987 42.207792 0.55198767E+03 0.13483363E+05 9.915876 7.572695 0.456073 2.135284 0.999269 29.953327 81.841187 0.643627 0.389586 -1.105506 -0.018567 -0.000497 0.048337 0.051783 -0.014875 0.040803 0.088829 0.031299 -0.305637 -0.153977 0.072035 0.081941 11.421464 7.324603 1.279341 -3.644418 9.299562 -5.396277 17.640227 0.021756 32 N 2.526895 2.337253 8.586845 -0.394849 40.937098 0.56042975E+03 0.13755102E+05 9.748416 7.647409 0.414563 2.115124 0.999196 30.387163 83.491997 0.637712 0.391326 -1.103192 0.022311 0.021243 -0.047502 0.056617 -0.084918 0.082562 0.074165 -0.001969 -0.006191 -0.161179 0.073657 0.087522 11.068215 9.636156 2.911673 -4.844987 9.930798 -4.695700 13.637692 0.022498 33 N -4.596095 1.283091 7.253180 -0.389980 42.208389 0.55199479E+03 0.13483627E+05 9.916084 7.572831 0.456107 2.135292 0.999269 29.953562 81.843045 0.643608 0.389595 -1.105496 -0.035341 0.036520 0.009887 0.051773 0.095430 -0.017204 0.034475 0.126561 0.196421 -0.154000 0.072100 0.081900 11.421710 9.221844 -5.994417 0.317263 18.172768 -1.556745 6.870517 0.021766 34 N -2.255035 -2.518790 7.163298 -0.394830 40.936242 0.56041357E+03 0.13754564E+05 9.748200 7.647242 0.414473 2.115099 0.999197 30.386680 83.489421 0.637728 0.391320 -1.103200 0.023161 -0.051621 -0.001637 0.056602 0.009940 0.003072 -0.028087 0.230832 0.252214 -0.161121 0.073559 0.087562 11.067972 7.296830 -3.166532 -0.420996 19.096915 0.600778 6.810169 0.022507 35 N 3.517437 1.981337 4.386013 -0.390075 42.214089 0.55208882E+03 0.13486504E+05 9.916963 7.573453 0.455966 2.135212 0.999269 29.956142 81.851967 0.643584 0.389592 -1.105497 -0.006626 0.035517 0.037126 0.051805 -0.049748 -0.048896 -0.104247 0.064680 -0.108876 -0.153810 0.072040 0.081770 11.422807 8.106426 2.497740 3.037599 11.483783 6.911821 14.678211 0.021750 36 N -1.192118 9.125196 0.943850 -0.394914 40.946511 0.56058661E+03 0.13760004E+05 9.750234 7.648733 0.414298 2.115010 0.999197 30.390125 83.505106 0.637621 0.391352 -1.103167 -0.011112 -0.029753 -0.046950 0.056683 -0.006429 -0.069480 -0.039738 -0.008009 -0.395280 -0.160976 0.073449 0.087526 11.070397 7.829999 1.257435 3.044897 8.248955 4.532861 17.132238 0.022494 37 N -2.944423 4.814051 6.598071 -0.390018 42.209243 0.55201156E+03 0.13484091E+05 9.916074 7.572842 0.456115 2.135286 0.999270 29.954098 81.843701 0.643623 0.389584 -1.105507 -0.047286 0.000513 0.021117 0.051790 -0.044452 0.003251 -0.003848 -0.210836 0.236741 -0.153889 0.072100 0.081789 11.421691 21.100684 1.874758 -0.264195 6.513762 0.412413 6.650628 0.021759 38 N 1.463978 5.049548 5.924666 -0.394862 40.937430 0.56043595E+03 0.13755250E+05 9.748415 7.647427 0.414715 2.115164 0.999197 30.387124 83.491055 0.637717 0.391323 -1.103198 0.056597 -0.000654 -0.002194 0.056643 0.057683 -0.054552 0.019868 -0.200707 0.181375 -0.161083 0.073508 0.087575 11.068205 19.608080 -1.504138 1.410527 6.678505 0.105275 6.918031 0.022496 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000293 The total net atomic charge of the unit cell is -0.000000 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= 42284 The rms potential error without charges in kcal/mol is= 8.77240 The rms potential error with partial charges in kcal/mol is= 0.73773 The RRMSE value at monopole order= 0.08410 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72464 The RRMSE value at monopole order with cloud penetration is= 0.08260 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60062 The RRMSE value at dipole order= 0.06847 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57146 The RRMSE value at dipole order with cloud penetration= 0.06514 ****************************************************** 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.