38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.459000 0.000000 0.000000 }, { 0.189123 10.458290 0.000000 }, { 1.582120 1.346196 11.351487 }] Mn 4.163740 8.457109 10.030514 1.108334 Mn 2.873838 8.513630 4.387804 1.108317 Mn 8.066503 3.347377 1.320973 1.107959 Mn 9.356405 3.290856 6.963683 1.108322 Nb 2.796888 3.257117 2.814828 0.799973 Nb 9.433355 8.547369 8.536659 0.799927 C 3.035592 1.787174 1.101094 -0.126600 C 1.337793 3.236334 4.581460 0.021228 C 2.654550 5.371216 3.499663 0.038023 C 2.948772 1.208797 3.684693 0.057521 C 4.905424 3.555647 2.123863 0.058748 C 0.754469 2.960114 1.952456 0.026673 C 2.638396 4.615157 1.004607 0.030513 C 4.180570 3.420866 4.603028 -0.113986 C 9.194651 10.017312 10.250393 -0.126617 C 10.892450 8.568152 6.770027 0.021248 C 9.575693 6.433270 7.851824 0.038013 C 9.281471 10.595689 7.666794 0.057512 C 7.324819 8.248839 9.227624 0.058796 C 11.475774 8.844372 9.399031 0.026718 C 9.591847 7.189329 10.346880 0.030483 C 8.049673 8.383620 6.748459 -0.113975 N 4.992688 3.508556 5.395362 -0.333226 N 10.996144 3.199156 5.405578 -0.384011 N 3.190574 10.634806 4.204591 -0.399947 N 2.538758 5.434346 0.178218 -0.387597 N 10.199297 2.918101 1.404179 -0.394589 N 2.590403 6.417555 3.953723 -0.392858 N 5.966553 3.668169 1.732237 -0.389393 N 3.135041 0.924681 0.354166 -0.326925 N 7.237555 8.295930 5.956125 -0.333221 N 1.234099 8.605330 5.945909 -0.384011 N 9.039669 1.169680 7.146896 -0.399938 N 9.691485 6.370140 11.173269 -0.387555 N 2.030946 8.886385 9.947308 -0.394638 N 9.639840 5.386931 7.397764 -0.392853 N 6.263690 8.136317 9.619250 -0.389453 N 9.095202 10.879805 10.997321 -0.326914 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 4.163740 8.457109 10.030514 1.108334 160.911451 0.32602169E+04 0.11818269E+06 23.121544 18.103067 0.310630 1.913645 0.999729 50.430645 142.911915 0.448239 0.376955 -1.170928 0.006343 0.056838 -0.004959 0.057405 0.100081 0.069551 0.211190 -0.365062 0.438996 -0.282056 -0.080705 0.362761 27.856403 45.524774 -2.910983 -0.263221 18.606200 -4.425367 19.438235 4.937894 2 Mn 2.873838 8.513630 4.387804 1.108317 162.050274 0.32326471E+04 0.11691990E+06 23.182751 18.002779 0.327112 1.918792 0.999685 50.376997 142.540197 0.450426 0.375969 -1.171844 0.061099 -0.006805 -0.004012 0.061607 -0.077627 0.211150 -0.061034 0.388728 0.377700 -0.273652 -0.081890 0.355543 28.086756 18.386374 2.275384 -4.258236 46.230762 1.177234 19.643133 4.935226 3 Mn 8.066503 3.347377 1.320973 1.107959 160.934173 0.32608677E+04 0.11821283E+06 23.124323 18.105489 0.310310 1.913538 0.999729 50.432483 142.923627 0.448184 0.376980 -1.170902 -0.006342 -0.056849 0.004985 0.057418 0.100104 0.069551 0.211245 -0.365116 0.438979 -0.282086 -0.080743 0.362829 27.859395 45.529068 -2.911182 -0.263128 18.608451 -4.425936 19.440667 4.938020 4 Mn 9.356405 3.290856 6.963683 1.108322 162.041562 0.32324438E+04 0.11691065E+06 23.181944 18.002211 0.327141 1.918809 0.999686 50.375717 142.535152 0.450434 0.375969 -1.171844 -0.061112 0.006809 0.003984 0.061619 -0.077625 0.211184 -0.061027 0.388690 0.377787 -0.273646 -0.081924 0.355570 28.085733 18.385737 2.275293 -4.258033 46.229024 1.177172 19.642437 4.935255 5 Nb 2.796888 3.257117 2.814828 0.799973 216.937032 0.31508653E+04 0.11331546E+06 29.872705 19.537591 3.691723 2.607709 0.999472 99.296451 280.814882 0.374890 0.454301 -1.116890 0.010916 -0.023833 -0.001050 0.026235 -0.012758 0.007009 0.012261 0.007389 0.006096 -0.022373 0.009303 0.013070 38.818392 37.615961 0.927617 -0.406955 38.753188 -1.178581 40.086028 0.490776 6 Nb 9.433355 8.547369 8.536659 0.799927 216.939663 0.31508982E+04 0.11331711E+06 29.873089 19.537798 3.691682 2.607690 0.999472 99.297899 280.821029 0.374884 0.454306 -1.116886 -0.010918 0.023831 0.001050 0.026234 -0.012744 0.007007 0.012262 0.007374 0.006236 -0.022368 0.009318 0.013050 38.818949 37.617144 0.927715 -0.407079 38.753363 -1.178574 40.086341 0.490734 7 C 3.035592 1.787174 1.101094 -0.126600 45.155671 0.68660143E+03 0.18050043E+05 11.149709 9.083665 0.189684 1.978923 0.999254 33.535127 101.111296 0.516992 0.450660 -1.046017 0.003328 0.001389 -0.030950 0.031159 0.013143 0.019395 -0.161483 0.193699 -0.099567 -0.221440 0.103318 0.118123 12.255434 8.435093 -1.041102 -1.015448 15.011107 5.766868 13.320102 -0.009123 8 C 1.337793 3.236334 4.581460 0.021228 41.745951 0.55994938E+03 0.13910346E+05 10.428332 8.084481 0.347661 2.055496 0.999851 30.135626 86.716151 0.563288 0.437710 -1.059619 -0.024873 -0.002748 0.081147 0.084918 -0.001326 0.168276 0.009174 -0.163965 -0.181799 -0.224643 0.106870 0.117773 11.853573 13.384664 0.288507 -6.760331 7.577044 -0.305247 14.599011 0.017269 9 C 2.654550 5.371216 3.499663 0.038023 42.144572 0.54418912E+03 0.13444090E+05 10.545489 7.993366 0.238429 2.021979 0.999748 30.019723 86.593130 0.563098 0.440292 -1.056377 -0.000372 0.072591 0.052677 0.089691 -0.001487 0.001187 -0.116282 0.277016 0.270046 -0.226270 0.093436 0.132834 12.314794 7.055751 -0.962522 -0.481083 20.015756 4.892306 9.872875 0.034323 10 C 2.948772 1.208797 3.684693 0.057521 42.872759 0.54798339E+03 0.13562349E+05 10.715865 8.043660 0.238643 2.027290 0.999752 29.796012 86.046074 0.558943 0.442763 -1.054823 0.029367 -0.070227 0.051311 0.091799 0.012982 -0.003142 0.127829 0.265492 0.259733 -0.228530 0.089925 0.138605 12.724159 7.100238 0.037304 -0.130740 21.041681 -5.536996 10.030557 0.035415 11 C 4.905424 3.555647 2.123863 0.058748 41.854512 0.52761983E+03 0.12941434E+05 10.550242 7.906305 0.245843 2.033162 0.999709 29.504835 84.953984 0.562066 0.444281 -1.053423 0.076627 0.015268 -0.026855 0.082620 -0.009653 0.101381 0.008963 -0.294656 0.310424 -0.230326 0.095172 0.135154 12.515398 21.053584 1.318529 -4.869926 7.078873 -0.542391 9.413738 0.030533 12 C 0.754469 2.960114 1.952456 0.026673 42.663904 0.56358554E+03 0.14043054E+05 10.635584 8.126134 0.268848 2.026459 0.999837 30.421292 88.073574 0.559455 0.439379 -1.057126 -0.056248 -0.034341 -0.078320 0.102358 -0.010863 -0.134921 -0.000158 -0.257281 0.218369 -0.226278 0.092108 0.134171 12.377934 19.796971 0.152617 5.280388 7.159701 -0.061408 10.177132 0.034008 13 C 2.638396 4.615157 1.004607 0.030513 42.088237 0.56570575E+03 0.14080769E+05 10.480597 8.114543 0.368043 2.064028 0.999814 30.017392 86.288752 0.563769 0.436485 -1.061006 -0.005515 0.025663 -0.080253 0.084437 0.023576 -0.015392 0.170834 0.150711 -0.181870 -0.226112 0.104864 0.121247 11.934325 7.721393 -0.475787 0.631845 13.194983 -6.612986 14.886598 0.018797 14 C 4.180570 3.420866 4.603028 -0.113986 43.342415 0.66187137E+03 0.17243298E+05 10.864166 8.926729 0.185256 1.984831 0.998876 33.018645 99.146738 0.520735 0.451484 -1.045404 -0.000514 -0.001176 0.025382 0.025415 -0.018433 -0.166397 -0.022019 -0.172824 -0.160001 -0.225381 0.108729 0.116652 11.864988 13.750980 0.647144 5.382671 8.207766 0.462647 13.636217 -0.008978 15 C 9.194651 10.017312 10.250393 -0.126617 45.156241 0.68661345E+03 0.18050422E+05 11.149763 9.083717 0.189740 1.978937 0.999254 33.535353 101.111872 0.516993 0.450657 -1.046019 -0.003315 -0.001402 0.030956 0.031165 0.013147 0.019396 -0.161478 0.193669 -0.099529 -0.221426 0.103320 0.118106 12.255488 8.435188 -1.041096 -1.015446 15.011140 5.766876 13.320136 -0.009095 16 C 10.892450 8.568152 6.770027 0.021248 41.745476 0.55994031E+03 0.13910063E+05 10.428239 8.084400 0.347683 2.055505 0.999851 30.135443 86.715406 0.563292 0.437709 -1.059620 0.024853 0.002747 -0.081166 0.084930 -0.001327 0.168274 0.009174 -0.163974 -0.181760 -0.224640 0.106870 0.117770 11.853478 13.384566 0.288500 -6.760281 7.576963 -0.305238 14.598906 0.017291 17 C 9.575693 6.433270 7.851824 0.038013 42.144854 0.54419460E+03 0.13444252E+05 10.545501 7.993384 0.238430 2.021975 0.999748 30.019908 86.593596 0.563100 0.440290 -1.056379 0.000368 -0.072591 -0.052675 0.089689 -0.001488 0.001188 -0.116285 0.276998 0.270077 -0.226267 0.093422 0.132846 12.314797 7.055778 -0.962526 -0.481092 20.015738 4.892305 9.872874 0.034332 18 C 9.281471 10.595689 7.666794 0.057512 42.873674 0.54799847E+03 0.13562809E+05 10.715973 8.043742 0.238637 2.027280 0.999752 29.796466 86.047534 0.558943 0.442760 -1.054826 -0.029366 0.070221 -0.051320 0.091799 0.012980 -0.003138 0.127829 0.265466 0.259784 -0.228524 0.089904 0.138620 12.724281 7.100320 0.037302 -0.130744 21.041864 -5.537057 10.030660 0.035432 19 C 7.324819 8.248839 9.227624 0.058796 41.854895 0.52762147E+03 0.12941524E+05 10.550400 7.906376 0.245739 2.033132 0.999709 29.504975 84.955383 0.562056 0.444287 -1.053416 -0.076635 -0.015285 0.026881 0.082638 -0.009647 0.101379 0.008962 -0.294661 0.310464 -0.230332 0.095167 0.135165 12.515645 21.054069 1.318575 -4.870058 7.078974 -0.542405 9.413891 0.030572 20 C 11.475774 8.844372 9.399031 0.026718 42.663911 0.56358277E+03 0.14042991E+05 10.635621 8.126133 0.268762 2.026432 0.999837 30.421335 88.074187 0.559452 0.439381 -1.057123 0.056251 0.034336 0.078354 0.102384 -0.010859 -0.134919 -0.000157 -0.257288 0.218410 -0.226284 0.092105 0.134179 12.378017 19.797156 0.152602 5.280437 7.159720 -0.061412 10.177174 0.034044 21 C 9.591847 7.189329 10.346880 0.030483 42.088471 0.56571159E+03 0.14080929E+05 10.480579 8.114547 0.368127 2.064051 0.999814 30.017514 86.288716 0.563774 0.436480 -1.061010 0.005511 -0.025650 0.080244 0.084424 0.023577 -0.015390 0.170831 0.150700 -0.181856 -0.226104 0.104857 0.121248 11.934284 7.721421 -0.475797 0.631862 13.194930 -6.612940 14.886501 0.018796 22 C 8.049673 8.383620 6.748459 -0.113975 43.341805 0.66185957E+03 0.17242905E+05 10.864043 8.926631 0.185306 1.984849 0.998876 33.018353 99.145446 0.520740 0.451482 -1.045406 0.000539 0.001174 -0.025403 0.025436 -0.018429 -0.166394 -0.022023 -0.172842 -0.159932 -0.225376 0.108721 0.116655 11.864853 13.750825 0.647142 5.382573 8.207660 0.462642 13.636074 -0.008946 23 N 4.992688 3.508556 5.395362 -0.333226 36.278596 0.56960135E+03 0.14081343E+05 9.013351 7.773913 0.280984 2.039739 0.999833 31.396415 87.471889 0.622721 0.397869 -1.095174 -0.108245 -0.011640 -0.083297 0.137080 -0.019801 -0.187636 -0.024036 -0.212110 -0.169856 -0.257552 0.119875 0.137678 9.558110 11.144699 0.433776 4.470726 6.567155 0.438749 10.962477 0.026115 24 N 10.996144 3.199156 5.405578 -0.384011 41.326693 0.55806328E+03 0.13666421E+05 9.751440 7.611487 0.412916 2.115801 0.999126 30.137374 82.395328 0.642463 0.389302 -1.105926 0.061217 -0.006290 -0.024138 0.066104 -0.001816 0.113695 0.007484 -0.130270 -0.167709 -0.160801 0.067005 0.093796 11.010361 12.340478 0.165693 -6.963680 6.795120 -0.136868 13.895484 0.047961 25 N 3.190574 10.634806 4.204591 -0.399947 44.458370 0.55960461E+03 0.13726437E+05 10.308358 7.619294 0.419037 2.119262 0.999150 30.271677 83.082879 0.641874 0.389027 -1.105089 0.016745 0.078827 0.023060 0.083820 0.022178 -0.009956 0.086630 0.185018 0.108871 -0.153367 0.076289 0.077079 12.401231 6.739627 0.880198 -0.348230 21.780491 -5.361802 8.683573 0.029521 26 N 2.538758 5.434346 0.178218 -0.387597 41.842563 0.56932676E+03 0.13999550E+05 9.813875 7.667153 0.454527 2.128283 0.999207 30.221121 82.552378 0.643303 0.387202 -1.108413 0.002594 -0.057975 0.029026 0.064888 0.010923 -0.015864 0.110570 0.118345 -0.156766 -0.155150 0.067961 0.087189 11.082308 6.910484 -0.399802 0.407545 12.315492 -6.970585 14.020948 0.049466 27 N 10.199297 2.918101 1.404179 -0.394589 43.007891 0.55917225E+03 0.13725421E+05 10.105391 7.638421 0.383802 2.105561 0.999040 30.404941 83.721425 0.637725 0.391285 -1.102507 0.090115 -0.017850 -0.041387 0.100758 -0.022322 -0.095659 -0.010173 -0.180691 0.082467 -0.156968 0.076944 0.080024 11.898284 20.292349 -0.841672 5.106541 6.704172 -0.300681 8.698333 0.030457 28 N 2.590403 6.417555 3.953723 -0.392858 43.868921 0.54911930E+03 0.13404631E+05 10.198342 7.549256 0.410263 2.117921 0.999274 30.055255 82.269295 0.644681 0.389200 -1.105054 -0.025775 -0.071571 0.024394 0.079887 0.000817 0.000601 -0.079693 0.200673 0.139243 -0.155070 0.077058 0.078012 12.140140 6.501517 -0.736882 -0.504485 21.161264 5.455095 8.757640 0.031945 29 N 5.966553 3.668169 1.732237 -0.389393 43.624126 0.53801429E+03 0.13063892E+05 10.158682 7.466180 0.447147 2.133058 0.999348 29.821850 81.357857 0.649222 0.388539 -1.105756 -0.066352 0.032372 -0.010123 0.074519 -0.010396 0.065365 0.006612 -0.208362 0.172089 -0.153775 0.073568 0.080206 12.226972 21.781214 1.048048 -5.138470 6.537559 -0.592856 8.362143 0.029186 30 N 3.135041 0.924681 0.354166 -0.326925 36.939635 0.57647721E+03 0.14293243E+05 9.131001 7.825982 0.255453 2.031807 0.999807 31.412039 87.626096 0.620056 0.398407 -1.094872 0.002742 0.112178 0.072198 0.133432 0.008959 0.016977 -0.181618 0.233496 -0.117786 -0.252914 0.113588 0.139327 9.740726 6.755284 -0.764568 -0.749409 11.928203 4.574260 10.538690 0.027429 31 N 7.237555 8.295930 5.956125 -0.333221 36.278358 0.56959666E+03 0.14081199E+05 9.013326 7.773892 0.281020 2.039753 0.999833 31.396226 87.471281 0.622720 0.397870 -1.095173 0.108279 0.011638 0.083250 0.137078 -0.019799 -0.187626 -0.024038 -0.212144 -0.169760 -0.257544 0.119864 0.137681 9.558083 11.144660 0.433776 4.470708 6.567128 0.438749 10.962460 0.026092 32 N 1.234099 8.605330 5.945909 -0.384011 41.328002 0.55808355E+03 0.13667058E+05 9.751696 7.611663 0.412873 2.115784 0.999126 30.137763 82.397130 0.642450 0.389306 -1.105922 -0.061244 0.006291 0.024108 0.066118 -0.001816 0.113691 0.007481 -0.130280 -0.167683 -0.160797 0.067001 0.093796 11.010668 12.340822 0.165694 -6.963921 6.795275 -0.136867 13.895907 0.047986 33 N 9.039669 1.169680 7.146896 -0.399938 44.457618 0.55959400E+03 0.13726108E+05 10.308240 7.619219 0.419042 2.119267 0.999150 30.271441 83.081953 0.641878 0.389026 -1.105089 -0.016746 -0.078829 -0.023080 0.083828 0.022177 -0.009947 0.086628 0.184999 0.108936 -0.153362 0.076294 0.077068 12.401073 6.739561 0.880172 -0.348221 21.780182 -5.361723 8.683477 0.029496 34 N 9.691485 6.370140 11.173269 -0.387555 41.838953 0.56926860E+03 0.13997738E+05 9.813250 7.666711 0.454640 2.128338 0.999207 30.219731 82.546971 0.643329 0.387197 -1.108419 -0.002598 0.057978 -0.029017 0.064886 0.010924 -0.015859 0.110570 0.118329 -0.156727 -0.155142 0.067968 0.087174 11.081551 6.910071 -0.399795 0.407544 12.314666 -6.970009 14.019918 0.049403 35 N 2.030946 8.886385 9.947308 -0.394638 43.013519 0.55925599E+03 0.13728028E+05 10.106371 7.639070 0.383659 2.105489 0.999040 30.406931 83.729317 0.637686 0.391293 -1.102499 -0.090142 0.017848 0.041424 0.100797 -0.022325 -0.095668 -0.010177 -0.180708 0.082518 -0.156985 0.076958 0.080027 11.899558 20.294771 -0.841836 5.107164 6.704761 -0.300737 8.699141 0.030529 36 N 9.639840 5.386931 7.397764 -0.392853 43.868184 0.54910934E+03 0.13404320E+05 10.198215 7.549177 0.410267 2.117925 0.999274 30.055047 82.268383 0.644686 0.389199 -1.105056 0.025769 0.071570 -0.024395 0.079884 0.000818 0.000606 -0.079695 0.200660 0.139290 -0.155070 0.077043 0.078027 12.139974 6.501450 -0.736867 -0.504477 21.160947 5.454999 8.757523 0.031916 37 N 6.263690 8.136317 9.619250 -0.389453 43.631017 0.53810958E+03 0.13066837E+05 10.159898 7.466952 0.446965 2.132970 0.999348 29.824153 81.367174 0.649171 0.388550 -1.105743 0.066373 -0.032393 0.010149 0.074550 -0.010397 0.065366 0.006610 -0.208372 0.172130 -0.153784 0.073574 0.080210 12.228592 21.784390 1.048213 -5.139287 6.538258 -0.592947 8.363129 0.029251 38 N 9.095202 10.879805 10.997321 -0.326914 36.937444 0.57643367E+03 0.14291887E+05 9.130648 7.825691 0.255537 2.031848 0.999807 31.410919 87.621977 0.620067 0.398407 -1.094873 -0.002725 -0.112164 -0.072166 0.133402 0.008963 0.016974 -0.181596 0.233443 -0.117767 -0.252876 0.113581 0.139296 9.740339 6.755050 -0.764531 -0.749371 11.927709 4.574043 10.538258 0.027366 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 21.576695 The total net atomic charge of the unit cell is 0.000001 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= 72424 The rms potential error without charges in kcal/mol is= 9.71962 The rms potential error with partial charges in kcal/mol is= 1.57696 The RRMSE value at monopole order= 0.16225 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58030 The RRMSE value at monopole order with cloud penetration is= 0.16259 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87217 The RRMSE value at dipole order= 0.08973 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86554 The RRMSE value at dipole order with cloud penetration= 0.08905 ****************************************************** 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.