37 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.565500 0.000000 0.000000 }, { -1.761744 9.203092 0.000000 }, { -1.378310 -1.165549 11.614875 }] Mn 0.000000 0.000000 0.000000 0.548982 H -0.825229 1.922024 10.606704 0.118252 H -0.336107 4.174186 10.568375 0.121832 H -1.092474 7.479437 9.188528 0.085252 H -0.842682 7.573274 6.923627 0.120855 H 2.895004 0.161614 9.000367 0.085675 H 3.072815 0.360250 6.736627 0.121709 H 3.250675 6.115519 1.008171 0.118252 H 2.761553 3.863357 1.046500 0.121832 H 3.517920 0.558106 2.426347 0.085252 H 3.268128 0.464269 4.691248 0.120857 H -0.469558 7.875929 2.614508 0.085675 H -0.647369 7.677293 4.878247 0.121710 C -1.404636 2.524468 11.013805 -0.178662 C 2.866283 1.507780 0.235317 0.432945 C -1.111485 3.882438 10.990343 -0.196283 C -0.762070 -0.628828 6.541498 0.094968 C 4.382979 3.221081 0.027527 0.230032 C -1.761222 7.890317 8.689088 0.084241 C -1.593673 7.954460 7.316210 -0.196848 C 3.635874 -0.215167 8.582231 0.088029 C 3.734471 -0.090284 7.209353 -0.203994 C 3.830082 5.513075 0.601070 -0.178662 C -0.440837 6.529763 11.379558 0.432946 C 3.536931 4.155105 0.624532 -0.196281 C -0.616240 -0.536721 5.073377 0.094953 C -0.579223 5.982011 -0.027527 0.230034 C 4.186668 0.147226 2.925787 0.084241 C 4.019119 0.083083 4.298665 -0.196846 C -1.210428 8.252710 3.032644 0.088029 C -1.309025 8.127827 4.405522 -0.203992 N -1.046605 -0.830194 9.336850 -0.166205 N 1.760959 1.170310 0.441598 -0.514140 N 4.103210 1.820021 0.021836 -0.402148 N 3.472051 8.867737 2.278025 -0.166205 N 0.664487 6.867233 11.173277 -0.514140 N -0.299454 7.383071 -0.021836 -0.402149 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 0.000000 0.000000 0.000000 0.548982 190.989998 0.38056027E+04 0.14569261E+06 27.427119 20.743798 0.724581 1.903319 0.998521 68.580442 210.381157 0.377318 0.424018 -1.119036 -0.000000 0.000000 -0.000000 0.000000 -0.019819 0.082224 0.060277 0.063203 -0.208283 -0.136608 0.030830 0.105778 35.607178 43.937575 3.089087 0.267911 31.392667 -2.344668 31.491292 1.347154 2 H -0.825229 1.922024 10.606704 0.118252 1.159609 0.84822591E+01 0.84942453E+02 1.854459 1.725315 -1.226076 2.299592 0.994787 3.686098 10.601711 0.464768 1.316002 -0.700324 0.026466 -0.021214 -0.015311 0.037214 0.002515 -0.017918 0.002857 0.005061 -0.022683 -0.020495 0.001894 0.018601 1.931823 1.949042 -0.408138 -0.230545 2.211561 0.343854 1.634868 -0.000540 3 H -0.336107 4.174186 10.568375 0.121832 1.177737 0.89220241E+01 0.89392703E+02 1.799483 1.714905 -1.083796 2.367668 0.997113 3.457241 9.560079 0.494561 1.236084 -0.720051 0.031416 0.006231 -0.017345 0.036423 -0.002505 -0.015741 0.002077 -0.003260 -0.016503 -0.018276 0.003374 0.014901 1.833250 2.145414 0.306559 -0.276096 1.820877 -0.117671 1.533459 -0.000092 4 H -1.092474 7.479437 9.188528 0.085252 1.207349 0.85018461E+01 0.85095058E+02 1.888340 1.710021 -1.240959 2.273835 0.994797 3.830747 10.975840 0.474454 1.289796 -0.704620 0.032314 -0.020153 0.020417 0.043211 -0.012462 -0.001958 0.003505 0.007082 0.003529 -0.013725 0.000251 0.013474 2.002863 2.121606 -0.387357 0.568606 1.699411 -0.433029 2.187573 -0.000744 5 H -0.842682 7.573274 6.923627 0.120855 1.147637 0.84849379E+01 0.83655495E+02 1.741485 1.652185 -1.032470 2.392078 0.997546 3.371482 9.141733 0.514945 1.206423 -0.727009 0.025556 -0.016931 -0.014739 0.034015 -0.015678 -0.001888 -0.001080 0.006791 0.013913 -0.018538 0.004745 0.013792 1.759535 2.004355 -0.244442 -0.294206 1.425381 0.094237 1.848868 -0.000406 6 H 2.895004 0.161614 9.000367 0.085675 1.285506 0.93253627E+01 0.95006936E+02 1.939332 1.772751 -1.140316 2.325814 0.995946 3.729314 10.592296 0.475724 1.263750 -0.712049 -0.036234 0.021367 0.018506 0.045955 -0.017540 -0.002314 -0.004628 0.011813 -0.014266 -0.018090 -0.002823 0.020912 2.037033 2.358726 -0.356148 -0.526259 1.672796 0.306445 2.079578 -0.000821 7 H 3.072815 0.360250 6.736627 0.121709 1.139882 0.84085596E+01 0.82658967E+02 1.732089 1.643895 -0.954899 2.429623 0.998313 3.332735 9.003346 0.516987 1.205196 -0.727689 -0.023635 0.019510 -0.017462 0.035273 -0.015231 0.000179 -0.002865 0.009294 0.011630 -0.018084 0.003765 0.014318 1.749436 1.868622 -0.253005 0.276279 1.459432 -0.188537 1.920253 -0.000232 8 H 3.250675 6.115519 1.008171 0.118252 1.159610 0.84822661E+01 0.84942538E+02 1.854460 1.725316 -1.226078 2.299591 0.994787 3.686099 10.601714 0.464768 1.316002 -0.700324 -0.026466 0.021214 0.015311 0.037214 0.002515 -0.017918 0.002857 0.005061 -0.022683 -0.020495 0.001894 0.018601 1.931824 1.949042 -0.408139 -0.230545 2.211562 0.343854 1.634868 -0.000540 9 H 2.761553 3.863357 1.046500 0.121832 1.177737 0.89220281E+01 0.89392746E+02 1.799483 1.714905 -1.083796 2.367668 0.997113 3.457241 9.560077 0.494561 1.236083 -0.720051 -0.031416 -0.006231 0.017345 0.036423 -0.002505 -0.015741 0.002077 -0.003260 -0.016503 -0.018276 0.003374 0.014901 1.833250 2.145414 0.306559 -0.276097 1.820877 -0.117672 1.533459 -0.000092 10 H 3.517920 0.558106 2.426347 0.085252 1.207350 0.85018474E+01 0.85095073E+02 1.888340 1.710021 -1.240960 2.273835 0.994797 3.830747 10.975840 0.474454 1.289796 -0.704620 -0.032314 0.020153 -0.020417 0.043211 -0.012462 -0.001958 0.003505 0.007082 0.003529 -0.013725 0.000251 0.013474 2.002863 2.121606 -0.387357 0.568606 1.699411 -0.433029 2.187573 -0.000744 11 H 3.268128 0.464269 4.691248 0.120857 1.147634 0.84849175E+01 0.83655238E+02 1.741482 1.652182 -1.032467 2.392079 0.997547 3.371478 9.141717 0.514945 1.206422 -0.727009 -0.025556 0.016931 0.014739 0.034015 -0.015678 -0.001888 -0.001080 0.006791 0.013913 -0.018538 0.004745 0.013792 1.759532 2.004351 -0.244441 -0.294205 1.425379 0.094237 1.848865 -0.000406 12 H -0.469558 7.875929 2.614508 0.085675 1.285507 0.93253706E+01 0.95007039E+02 1.939333 1.772752 -1.140318 2.325814 0.995946 3.729315 10.592301 0.475724 1.263750 -0.712049 0.036234 -0.021367 -0.018506 0.045955 -0.017540 -0.002314 -0.004628 0.011813 -0.014266 -0.018090 -0.002823 0.020912 2.037035 2.358727 -0.356148 -0.526260 1.672797 0.306445 2.079579 -0.000822 13 H -0.647369 7.677293 4.878247 0.121710 1.139880 0.84085409E+01 0.82658734E+02 1.732086 1.643893 -0.954897 2.429624 0.998313 3.332732 9.003334 0.516988 1.205196 -0.727689 0.023635 -0.019510 0.017462 0.035273 -0.015231 0.000179 -0.002865 0.009294 0.011630 -0.018084 0.003765 0.014318 1.749433 1.868620 -0.253005 0.276278 1.459430 -0.188537 1.920249 -0.000232 14 C -1.404636 2.524468 11.013805 -0.178662 38.845158 0.47679786E+03 0.11527803E+05 10.088952 7.365322 -0.152505 1.913166 0.998808 30.964756 91.736405 0.593763 0.426659 -1.052566 0.026404 0.033881 0.011058 0.044355 -0.016921 -0.013519 0.011017 -0.010518 -0.042642 -0.021975 -0.009198 0.031173 12.282422 11.409526 2.753135 -2.379809 19.104771 0.497434 6.332968 -0.000060 15 C 2.866283 1.507780 0.235317 0.432945 34.185658 0.29630552E+03 0.63964871E+04 9.485588 6.137329 0.231019 2.108000 0.999777 24.196662 68.990381 0.595188 0.476706 -1.018049 0.044364 0.009945 -0.007940 0.046153 -0.048346 0.029227 0.008490 -0.185874 0.083637 -0.124757 0.033908 0.090849 12.355835 20.485683 7.239552 -1.232844 10.703647 -0.870221 5.878176 0.000327 16 C -1.111485 3.882438 10.990343 -0.196283 36.281779 0.45592100E+03 0.10871808E+05 9.534473 7.114137 0.047842 1.975062 0.999540 30.602209 89.270234 0.617032 0.416281 -1.061847 0.003935 -0.044877 0.004542 0.045278 0.014319 -0.018930 -0.011713 0.022636 -0.026868 -0.020923 -0.013214 0.034136 11.437942 9.454645 1.334010 -1.772155 19.087996 1.067053 5.771184 -0.001263 17 C -0.762070 -0.628828 6.541498 0.094968 36.316184 0.38165113E+03 0.86342250E+04 9.568754 6.511163 -0.046785 1.998620 0.999361 25.865661 71.557488 0.649931 0.416564 -1.070379 -0.003560 0.000455 0.010783 0.011365 -0.007451 -0.000063 -0.001913 0.000237 0.013712 -0.009876 0.003627 0.006249 12.381132 9.123641 -2.007083 -1.285307 5.667631 -1.074122 22.352123 -0.033082 18 C 4.382979 3.221081 0.027527 0.230032 34.773311 0.37330235E+03 0.84562955E+04 9.465988 6.566741 -0.026087 2.006273 0.999486 25.692285 72.727327 0.624189 0.433182 -1.052753 -0.007536 -0.072028 0.006261 0.072691 0.009550 -0.001527 -0.002850 -0.059430 -0.141954 -0.047437 -0.007524 0.054962 12.175717 11.251396 3.664065 -2.408866 19.294074 0.268083 5.981681 -0.004339 19 C -1.761222 7.890317 8.689088 0.084241 27.876716 0.33137670E+03 0.73117788E+04 8.125528 6.148996 0.135461 2.060088 0.999687 26.139539 73.864658 0.648765 0.427876 -1.052321 -0.046374 0.020982 0.002566 0.050964 0.009176 0.020889 0.000591 -0.026897 -0.113253 -0.046311 0.010424 0.035887 9.458402 9.036446 -2.244217 -0.091328 5.479650 -1.188902 13.859109 -0.014997 20 C -1.593673 7.954460 7.316210 -0.196848 34.040885 0.42832747E+03 0.10037789E+05 9.115163 6.893200 0.167127 2.022049 0.999723 29.716997 85.440420 0.628271 0.416004 -1.063912 -0.010477 -0.001956 0.003100 0.011100 -0.011623 -0.019927 0.014779 0.001328 -0.036595 -0.026371 -0.005284 0.031654 10.622699 8.973790 -1.980384 0.481208 5.600572 -1.631006 17.293734 -0.011790 21 C 3.635874 -0.215167 8.582231 0.088029 27.650377 0.33041920E+03 0.72898814E+04 8.068521 6.138321 0.084061 2.041523 0.999541 26.224034 74.249183 0.649211 0.427627 -1.051824 0.043663 -0.024824 0.010043 0.051221 0.005187 -0.012098 0.011604 -0.016704 -0.123229 -0.045771 0.014406 0.031364 9.341618 8.841614 -2.198813 -0.838134 5.456484 -0.288346 13.726758 -0.010588 22 C 3.734471 -0.090284 7.209353 -0.203994 34.362074 0.43413306E+03 0.10200458E+05 9.148477 6.923771 0.201040 2.030582 0.999797 29.824609 85.650934 0.629529 0.414089 -1.065942 0.011936 0.000497 0.002575 0.012220 -0.015879 0.021590 -0.016323 -0.007695 -0.020021 -0.025577 -0.010498 0.036075 10.652337 9.384548 -1.977504 -2.135853 5.477015 -0.052191 17.095450 -0.012586 23 C 3.830082 5.513075 0.601070 -0.178662 38.845160 0.47679795E+03 0.11527805E+05 10.088950 7.365322 -0.152504 1.913166 0.998808 30.964759 91.736401 0.593764 0.426658 -1.052567 -0.026404 -0.033881 -0.011058 0.044355 -0.016921 -0.013519 0.011017 -0.010518 -0.042642 -0.021975 -0.009198 0.031173 12.282419 11.409525 2.753133 -2.379809 19.104765 0.497434 6.332968 -0.000059 24 C -0.440837 6.529763 11.379558 0.432946 34.185652 0.29630547E+03 0.63964859E+04 9.485588 6.137329 0.231019 2.108000 0.999777 24.196660 68.990377 0.595188 0.476706 -1.018049 -0.044364 -0.009944 0.007940 0.046153 -0.048346 0.029227 0.008490 -0.185874 0.083637 -0.124757 0.033908 0.090849 12.355834 20.485681 7.239551 -1.232843 10.703646 -0.870221 5.878176 0.000328 25 C 3.536931 4.155105 0.624532 -0.196281 36.281720 0.45592016E+03 0.10871782E+05 9.534461 7.114129 0.047845 1.975063 0.999540 30.602180 89.270109 0.617033 0.416280 -1.061847 -0.003935 0.044877 -0.004541 0.045278 0.014319 -0.018930 -0.011713 0.022636 -0.026868 -0.020923 -0.013214 0.034136 11.437926 9.454634 1.334007 -1.772153 19.087965 1.067051 5.771178 -0.001264 26 C -0.616240 -0.536721 5.073377 0.094953 36.316384 0.38165348E+03 0.86342918E+04 9.568789 6.511184 -0.046788 1.998618 0.999361 25.865751 71.557806 0.649930 0.416564 -1.070379 0.003561 -0.000454 -0.010784 0.011365 -0.007451 -0.000063 -0.001913 0.000237 0.013711 -0.009875 0.003626 0.006249 12.381181 9.123670 -2.007088 -1.285315 5.667649 -1.074126 22.352223 -0.033083 27 C -0.579223 5.982011 -0.027527 0.230034 34.773291 0.37330211E+03 0.84562889E+04 9.465983 6.566738 -0.026086 2.006273 0.999486 25.692277 72.727298 0.624190 0.433182 -1.052753 0.007536 0.072028 -0.006261 0.072691 0.009550 -0.001527 -0.002850 -0.059430 -0.141954 -0.047438 -0.007524 0.054962 12.175711 11.251391 3.664061 -2.408865 19.294064 0.268084 5.981679 -0.004339 28 C 4.186668 0.147226 2.925787 0.084241 27.876721 0.33137677E+03 0.73117807E+04 8.125529 6.148997 0.135461 2.060088 0.999687 26.139541 73.864666 0.648765 0.427876 -1.052321 0.046374 -0.020982 -0.002567 0.050964 0.009176 0.020889 0.000592 -0.026897 -0.113252 -0.046311 0.010424 0.035887 9.458404 9.036447 -2.244218 -0.091326 5.479651 -1.188903 13.859112 -0.014997 29 C 4.019119 0.083083 4.298665 -0.196846 34.040825 0.42832656E+03 0.10037763E+05 9.115154 6.893193 0.167127 2.022050 0.999723 29.716963 85.440301 0.628271 0.416004 -1.063912 0.010478 0.001957 -0.003099 0.011100 -0.011623 -0.019927 0.014779 0.001328 -0.036595 -0.026371 -0.005283 0.031654 10.622687 8.973780 -1.980382 0.481208 5.600566 -1.631004 17.293714 -0.011791 30 C -1.210428 8.252710 3.032644 0.088029 27.650390 0.33041941E+03 0.72898871E+04 8.068523 6.138322 0.084061 2.041523 0.999541 26.224043 74.249213 0.649211 0.427627 -1.051824 -0.043663 0.024824 -0.010043 0.051221 0.005187 -0.012098 0.011605 -0.016704 -0.123229 -0.045771 0.014407 0.031364 9.341621 8.841616 -2.198814 -0.838136 5.456485 -0.288346 13.726763 -0.010588 31 C -1.309025 8.127827 4.405522 -0.203992 34.362002 0.43413200E+03 0.10200427E+05 9.148465 6.923762 0.201040 2.030583 0.999797 29.824579 85.650826 0.629529 0.414089 -1.065942 -0.011936 -0.000496 -0.002575 0.012221 -0.015879 0.021590 -0.016323 -0.007695 -0.020021 -0.025577 -0.010498 0.036075 10.652321 9.384537 -1.977502 -2.135851 5.477008 -0.052190 17.095419 -0.012586 32 N -1.046605 -0.830194 9.336850 -0.166205 34.265959 0.47527280E+03 0.11228887E+05 8.834501 7.089164 -0.073362 2.016811 0.998386 26.821317 73.039214 0.653784 0.396532 -1.096152 0.011571 0.004414 -0.132786 0.133362 -0.017774 0.007124 0.002648 0.021934 -0.228690 -0.076765 0.017584 0.059181 10.035857 10.999695 -2.969428 -0.370831 6.679293 -0.870658 12.428582 -0.044915 33 N 1.760959 1.170310 0.441598 -0.514140 58.012451 0.69117161E+03 0.17834947E+05 12.129868 8.443931 0.440978 2.110267 0.997811 32.123132 89.805528 0.613600 0.386843 -1.108984 -0.060743 -0.013714 -0.003214 0.062354 -0.061151 0.012835 -0.002544 -0.135679 -0.041593 -0.086103 -0.012597 0.098700 15.588332 26.134647 7.446420 -0.382695 12.530307 -0.674076 8.100041 0.000066 34 N 4.103210 1.820021 0.021836 -0.402148 58.686434 0.63730002E+03 0.16195235E+05 12.446011 8.166051 -0.128751 1.965283 0.995772 30.293985 85.428262 0.614259 0.392384 -1.099545 -0.007950 0.073386 0.016198 0.075572 0.044331 -0.018506 -0.009331 0.006607 -0.223154 -0.077350 -0.006803 0.084153 16.765209 18.647774 7.090610 -1.645176 23.945528 -1.064737 7.702325 -0.004802 35 N 3.472051 8.867737 2.278025 -0.166205 34.265955 0.47527275E+03 0.11228886E+05 8.834501 7.089164 -0.073362 2.016811 0.998386 26.821316 73.039213 0.653783 0.396532 -1.096152 -0.011572 -0.004414 0.132786 0.133362 -0.017774 0.007124 0.002648 0.021934 -0.228691 -0.076765 0.017584 0.059181 10.035856 10.999695 -2.969428 -0.370831 6.679293 -0.870658 12.428581 -0.044917 36 N 0.664487 6.867233 11.173277 -0.514140 58.012443 0.69117150E+03 0.17834943E+05 12.129867 8.443930 0.440978 2.110267 0.997811 32.123130 89.805517 0.613600 0.386843 -1.108984 0.060743 0.013714 0.003214 0.062354 -0.061151 0.012835 -0.002544 -0.135679 -0.041593 -0.086103 -0.012597 0.098700 15.588330 26.134644 7.446419 -0.382695 12.530305 -0.674075 8.100040 0.000067 37 N -0.299454 7.383071 -0.021836 -0.402149 58.686462 0.63730039E+03 0.16195247E+05 12.446016 8.166054 -0.128752 1.965283 0.995772 30.293994 85.428301 0.614258 0.392384 -1.099545 0.007950 -0.073386 -0.016198 0.075572 0.044331 -0.018506 -0.009331 0.006607 -0.223154 -0.077350 -0.006803 0.084153 16.765215 18.647780 7.090611 -1.645176 23.945538 -1.064737 7.702328 -0.004803 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.065420 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= 29092 The rms potential error without charges in kcal/mol is= 3.48630 The rms potential error with partial charges in kcal/mol is= 0.49066 The RRMSE value at monopole order= 0.14074 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49688 The RRMSE value at monopole order with cloud penetration is= 0.14252 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34710 The RRMSE value at dipole order= 0.09956 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34080 The RRMSE value at dipole order with cloud penetration= 0.09776 ****************************************************** 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.