58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.378500 0.000000 0.000000 }, { -1.839858 11.617716 0.000000 }, { 0.000000 0.000000 14.428800 }] Mn 2.728744 6.089774 7.214689 1.043791 Mn 5.374508 11.304851 0.385393 0.924147 Mn 2.809898 5.527942 0.000289 1.043802 Mn 0.164134 0.312865 7.599793 0.924210 Nb 6.336966 3.947584 3.729556 0.817866 Nb -0.798324 7.670132 10.943956 0.817974 H 4.690634 1.643907 0.673825 0.108977 H 2.378223 1.671789 0.604567 0.113998 H 0.533992 9.375497 0.070701 0.110755 H 2.840507 9.366203 0.106773 0.110912 H 0.848008 9.973809 7.888225 0.108976 H 3.160419 9.945927 7.818967 0.113997 H 5.004650 2.242219 7.285101 0.110755 H 2.698135 2.251513 7.321173 0.110910 C 4.744413 2.338646 3.931848 -0.113021 C 6.020251 6.167845 3.350367 -0.100582 C 4.963912 4.558792 5.386271 0.000488 C 0.431488 5.018853 5.038537 0.011120 C 0.552494 4.566924 2.276865 0.009542 C 4.999719 4.160304 1.956545 0.000262 C 6.980223 2.193425 2.496182 0.030761 C -0.250936 2.534986 5.272284 0.018081 C 4.224715 0.826020 0.542523 0.078189 C 2.837564 0.844608 0.510780 0.077342 C 0.998989 10.194546 0.194789 0.084619 C 2.378213 10.188737 0.219318 0.074087 C 0.794229 9.279070 11.146248 -0.113023 C -0.481609 5.449871 10.564767 -0.100589 C 0.574730 7.058924 12.600671 0.000485 C 5.107154 6.598863 12.252937 0.011117 C 4.986148 7.050792 9.491265 0.009544 C 0.538923 7.457412 9.170945 0.000263 C -1.441581 9.424291 9.710582 0.030754 C 5.789578 9.082730 12.486684 0.018086 C 1.313927 10.791696 7.756923 0.078196 C 2.701078 10.773108 7.725180 0.077347 C 4.539653 1.423170 7.409189 0.084622 C 3.160429 1.428979 7.433718 0.074089 N 3.963976 1.498685 4.006878 -0.353479 N 5.898960 7.273852 3.084877 -0.366484 N 4.238545 4.862014 6.215927 -0.374810 N 1.161433 5.534680 5.762863 -0.363270 N 1.315003 4.872470 1.465966 -0.368267 N 4.311551 4.312496 1.054024 -0.379307 N -0.130430 1.312802 1.809227 -0.393460 N 0.109959 1.844893 6.112040 -0.385472 N 3.091993 11.319141 0.398668 -0.205824 N 0.290751 11.330758 0.348888 -0.211036 N 1.574666 10.119031 11.221278 -0.353484 N -0.360318 4.343864 10.299277 -0.366487 N 1.300097 6.755702 13.430327 -0.374817 N 4.377209 6.083036 12.977263 -0.363276 N 4.223639 6.745246 8.680366 -0.368271 N 1.227091 7.305220 8.268424 -0.379307 N 5.669072 10.304914 9.023627 -0.393463 N 5.428683 9.772823 13.326440 -0.385479 N 2.446649 0.298575 7.613068 -0.205820 N 5.247891 0.286958 7.563288 -0.211032 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 2.728744 6.089774 7.214689 1.043791 182.213255 0.33114795E+04 0.12045136E+06 24.619249 17.956145 0.523298 1.956336 0.999816 51.967009 147.282616 0.461191 0.365120 -1.180879 -0.006005 -0.004792 0.003955 0.008641 0.138705 -0.114377 -0.293820 -0.300221 0.073792 -0.218028 -0.216541 0.434569 30.792146 35.000954 -2.930778 1.193821 24.456799 14.284775 32.918686 4.764549 2 Mn 5.374508 11.304851 0.385393 0.924147 176.360373 0.35419133E+04 0.13084494E+06 23.961328 18.416583 0.785761 2.019930 0.998935 53.893830 153.267683 0.461717 0.359097 -1.187369 -0.001613 -0.011869 0.015848 0.019865 -0.006779 -0.000661 -0.366273 -0.487433 0.515379 -0.329853 -0.201314 0.531167 28.776688 34.658188 -2.699276 -2.555785 26.243904 13.431090 25.427971 4.737142 3 Mn 2.809898 5.527942 0.000289 1.043802 182.213133 0.33114714E+04 0.12045099E+06 24.619228 17.956112 0.523306 1.956338 0.999816 51.966993 147.282484 0.461192 0.365119 -1.180879 0.006005 0.004792 0.003954 0.008640 0.138703 0.114376 0.293811 -0.300212 0.073797 -0.218020 -0.216538 0.434558 30.792143 35.000964 -2.930793 -1.193810 24.456779 -14.284777 32.918685 4.764545 4 Mn 0.164134 0.312865 7.599793 0.924210 176.357253 0.35418270E+04 0.13084091E+06 23.961027 18.416329 0.785788 2.019940 0.998935 53.893379 153.265746 0.461721 0.359096 -1.187371 0.001614 0.011871 0.015850 0.019869 -0.006781 0.000659 0.366246 -0.487397 0.515349 -0.329831 -0.201299 0.531129 28.776358 34.657702 -2.699247 2.555758 26.243650 -13.430991 25.427723 4.737171 5 Nb 6.336966 3.947584 3.729556 0.817866 200.331912 0.29168412E+04 0.10313343E+06 28.636193 18.941857 3.627751 2.595463 0.999414 98.719665 278.927853 0.375540 0.461279 -1.110066 -0.017757 0.020755 -0.000280 0.027316 -0.011712 0.000985 -0.008021 0.035126 -0.113165 -0.039330 -0.000781 0.040110 36.669872 31.924989 2.522480 0.006659 36.138371 -0.231279 41.946256 -0.605391 6 Nb -0.798324 7.670132 10.943956 0.817974 200.326992 0.29167522E+04 0.10312936E+06 28.635653 18.941502 3.627785 2.595482 0.999414 98.717233 278.918514 0.375546 0.461276 -1.110070 0.017756 -0.020753 -0.000283 0.027314 -0.011722 -0.000986 0.008019 0.035151 -0.113185 -0.039336 -0.000794 0.040129 36.669205 31.924399 2.522421 -0.006629 36.137781 0.231176 41.945437 -0.605360 7 H 4.690634 1.643907 0.673825 0.108977 1.250491 0.90723636E+01 0.92498526E+02 1.957470 1.788162 -1.298203 2.261944 0.993987 3.801134 11.072670 0.454535 1.321674 -0.698768 0.022392 0.040926 0.009581 0.047625 0.006792 -0.003240 0.002283 -0.003691 -0.026371 -0.010731 -0.000704 0.011435 2.041108 1.962494 0.562827 0.158778 2.603987 0.276811 1.556843 0.000490 8 H 2.378223 1.671789 0.604567 0.113998 1.216400 0.88366045E+01 0.89167557E+02 1.905792 1.755673 -1.092465 2.367290 0.996276 3.602277 10.311739 0.464036 1.308077 -0.703218 -0.020468 0.043361 0.009566 0.048894 -0.006082 0.004006 0.003649 -0.011674 -0.033580 -0.013714 -0.000446 0.014160 1.970977 1.952899 -0.523608 -0.100841 2.473767 0.184535 1.486263 0.000872 9 H 0.533992 9.375497 0.070701 0.110755 1.173141 0.85123512E+01 0.85709414E+02 1.905111 1.755399 -1.242157 2.295341 0.994337 3.747134 10.968893 0.448119 1.357481 -0.691749 -0.022928 -0.044866 -0.008453 0.051089 0.006492 -0.001330 0.001097 -0.010664 -0.039857 -0.013529 -0.001521 0.015050 1.976443 1.917831 0.526881 0.135133 2.467089 0.221632 1.544410 0.000411 10 H 2.840507 9.366203 0.106773 0.110912 1.195541 0.86850229E+01 0.87270745E+02 1.885256 1.741736 -1.034793 2.391574 0.997093 3.589116 10.256748 0.465354 1.309860 -0.702890 0.021109 -0.042957 -0.009920 0.048880 -0.006431 0.001413 0.003384 -0.013138 -0.037533 -0.013386 -0.002305 0.015691 1.946572 1.930344 -0.501922 -0.092336 2.417308 0.174422 1.492066 0.001307 11 H 0.848008 9.973809 7.888225 0.108976 1.250500 0.90724412E+01 0.92499558E+02 1.957483 1.788172 -1.298206 2.261942 0.993987 3.801151 11.072751 0.454532 1.321678 -0.698767 -0.022392 -0.040926 0.009581 0.047625 0.006792 0.003240 -0.002283 -0.003691 -0.026371 -0.010731 -0.000704 0.011435 2.041122 1.962508 0.562834 -0.158780 2.604007 -0.276814 1.556851 0.000490 12 H 3.160419 9.945927 7.818967 0.113997 1.216407 0.88366709E+01 0.89168429E+02 1.905802 1.755682 -1.092470 2.367287 0.996275 3.602292 10.311807 0.464033 1.308080 -0.703217 0.020467 -0.043361 0.009567 0.048894 -0.006082 -0.004006 -0.003649 -0.011674 -0.033579 -0.013713 -0.000447 0.014160 1.970988 1.952911 -0.523613 0.100842 2.473783 -0.184536 1.486270 0.000872 13 H 5.004650 2.242219 7.285101 0.110755 1.173141 0.85123504E+01 0.85709390E+02 1.905110 1.755398 -1.242151 2.295344 0.994337 3.747134 10.968886 0.448120 1.357479 -0.691749 0.022928 0.044866 -0.008452 0.051089 0.006492 0.001330 -0.001097 -0.010664 -0.039857 -0.013529 -0.001521 0.015050 1.976442 1.917829 0.526881 -0.135133 2.467087 -0.221632 1.544409 0.000411 14 H 2.698135 2.251513 7.321173 0.110910 1.195548 0.86850821E+01 0.87271488E+02 1.885262 1.741742 -1.034798 2.391570 0.997093 3.589129 10.256794 0.465353 1.309860 -0.702890 -0.021109 0.042957 -0.009920 0.048880 -0.006431 -0.001413 -0.003384 -0.013139 -0.037532 -0.013385 -0.002306 0.015691 1.946580 1.930351 -0.501925 0.092337 2.417318 -0.174423 1.492070 0.001308 15 C 4.744413 2.338646 3.931848 -0.113021 41.687545 0.69218303E+03 0.18219692E+05 10.588618 9.119707 0.173042 1.975213 0.999089 33.339662 100.333983 0.516433 0.450580 -1.046864 -0.024306 -0.009122 -0.001706 0.026018 -0.163398 0.012346 0.019731 0.035218 0.288184 -0.214070 0.096936 0.117134 11.271990 12.433619 4.681387 -0.694669 12.123561 -0.452401 9.258792 0.009966 16 C 6.020251 6.167845 3.350367 -0.100582 42.459383 0.66789372E+03 0.17434654E+05 10.712934 8.974075 0.137413 1.969889 0.998892 32.986019 99.054225 0.518916 0.452172 -1.045306 0.011192 0.020672 -0.004622 0.023957 0.038422 -0.005381 0.074108 0.300273 0.315810 -0.224317 0.101623 0.122694 11.493060 7.937007 -1.272773 0.452107 17.611371 -2.558489 8.930801 0.010771 17 C 4.963912 4.558792 5.386271 0.000488 41.951798 0.56327611E+03 0.14033188E+05 10.505681 8.126823 0.449880 2.084551 0.999861 30.417556 88.051291 0.559139 0.439695 -1.056953 -0.048186 0.025807 0.054472 0.077169 0.071171 0.142139 -0.055216 -0.122757 -0.180021 -0.214345 0.089071 0.125274 12.076804 12.843888 -2.513759 -6.460172 9.045083 3.013986 14.341440 0.018780 18 C 0.431488 5.018853 5.038537 0.011120 42.918378 0.56454611E+03 0.14062684E+05 10.653020 8.129512 0.394114 2.069770 0.999868 30.240695 87.328305 0.560114 0.438996 -1.058130 0.036863 0.058852 0.036445 0.078426 -0.090019 -0.123786 -0.103110 -0.084517 -0.040546 -0.218207 0.092671 0.125536 12.310437 13.369550 3.956177 6.028159 10.063236 3.671230 13.498524 0.022842 19 C 0.552494 4.566924 2.276865 0.009542 42.633823 0.56443655E+03 0.14056322E+05 10.592454 8.117854 0.390102 2.068635 0.999887 30.254329 87.296532 0.561760 0.437823 -1.059061 0.045152 0.046074 -0.049385 0.081243 -0.056098 0.143335 0.074271 -0.134630 -0.173937 -0.219025 0.092733 0.126292 12.202584 14.022478 2.779784 -6.618019 8.872458 -2.592938 13.712817 0.019000 20 C 4.999719 4.160304 1.956545 0.000262 41.522486 0.57046207E+03 0.14271782E+05 10.489027 8.210499 0.428275 2.080291 0.999941 30.511822 88.802510 0.552473 0.443143 -1.053823 -0.042815 0.017484 -0.056964 0.073374 0.042353 -0.148474 0.028620 -0.139545 -0.271374 -0.216790 0.088046 0.128744 11.964742 12.533745 -1.358925 6.514641 8.652399 -1.972887 14.708082 0.019648 21 C 6.980223 2.193425 2.496182 0.030761 42.549695 0.56472950E+03 0.14095092E+05 10.653707 8.169641 0.379866 2.066254 0.999937 30.309274 88.157176 0.553709 0.443197 -1.053615 0.024773 -0.071405 -0.035790 0.083626 0.057581 0.023916 -0.161191 0.163998 -0.035537 -0.219928 0.089398 0.130530 12.309937 8.784652 -2.224731 -2.198752 15.336322 6.589401 12.808838 0.020702 22 C -0.250936 2.534986 5.272284 0.018081 42.756578 0.56779670E+03 0.14192887E+05 10.684029 8.189111 0.369287 2.060309 0.999917 30.494597 88.804281 0.553244 0.442906 -1.053636 0.036913 -0.054171 0.054793 0.085436 0.066545 -0.048340 0.156460 0.069652 -0.207552 -0.217018 0.081586 0.135432 12.335574 9.098218 -2.254224 3.158846 12.729717 -6.447968 15.178788 0.017051 23 C 4.224715 0.826020 0.542523 0.078189 26.455686 0.34141384E+03 0.75929023E+04 7.920058 6.306521 0.062688 2.048753 0.999077 26.012999 73.900775 0.630448 0.436847 -1.046428 0.018374 -0.050465 0.011419 0.054906 0.008345 -0.006765 -0.005571 -0.043980 0.180720 -0.053922 -0.007258 0.061180 8.707143 11.052588 0.176547 0.339700 10.461288 1.653569 4.607554 0.002453 24 C 2.837564 0.844608 0.510780 0.077342 26.082818 0.33544732E+03 0.74111167E+04 7.773548 6.201471 0.210588 2.097362 0.999407 25.745607 72.379329 0.644838 0.429929 -1.052921 -0.022179 -0.046876 0.011589 0.053137 -0.006350 0.002841 0.000573 -0.049952 0.163545 -0.053106 -0.001488 0.054593 8.522794 11.073706 0.183188 0.227305 10.079819 1.400864 4.414856 0.002406 25 C 0.998989 10.194546 0.194789 0.084619 26.056751 0.34131780E+03 0.75868487E+04 7.832825 6.301336 0.092562 2.060830 0.999130 25.873138 73.377515 0.631635 0.436252 -1.047252 -0.025118 0.046271 -0.011207 0.053829 0.007729 -0.003746 -0.003957 -0.052121 0.167809 -0.055240 -0.001132 0.056372 8.569086 10.959740 0.160016 0.280632 10.112562 1.479585 4.634956 0.001856 26 C 2.378213 10.188737 0.219318 0.074087 26.086344 0.33704023E+03 0.74550622E+04 7.772857 6.216194 0.162966 2.080063 0.999416 25.813270 72.609926 0.644077 0.429931 -1.052930 0.024438 0.046213 -0.012005 0.053637 -0.006608 0.000711 -0.000101 -0.054080 0.163513 -0.055092 0.000583 0.054509 8.513280 11.116461 0.278435 0.258340 9.933177 1.361441 4.490201 0.002788 27 C 0.794229 9.279070 11.146248 -0.113023 41.687620 0.69218456E+03 0.18219739E+05 10.588619 9.119709 0.173060 1.975217 0.999089 33.339712 100.334089 0.516434 0.450579 -1.046865 0.024311 0.009123 -0.001711 0.026022 -0.163401 -0.012347 -0.019735 0.035218 0.288187 -0.214074 0.096937 0.117137 11.271994 12.433623 4.681386 0.694673 12.123565 0.452396 9.258794 0.009974 28 C -0.481609 5.449871 10.564767 -0.100589 42.459788 0.66790166E+03 0.17434916E+05 10.713003 8.974129 0.137409 1.969885 0.998892 32.986241 99.055104 0.518914 0.452172 -1.045306 -0.011190 -0.020674 -0.004625 0.023959 0.038423 0.005381 -0.074108 0.300279 0.315811 -0.224320 0.101627 0.122694 11.493137 7.937059 -1.272783 -0.452111 17.611493 2.558510 8.930859 0.010791 29 C 0.574730 7.058924 12.600671 0.000485 41.952084 0.56328058E+03 0.14033329E+05 10.505728 8.126855 0.449878 2.084548 0.999861 30.417690 88.051798 0.559138 0.439695 -1.056953 0.048190 -0.025810 0.054472 0.077173 0.071172 -0.142141 0.055216 -0.122755 -0.180023 -0.214347 0.089073 0.125275 12.076864 12.843960 -2.513774 6.460211 9.045124 -3.014002 14.341508 0.018780 30 C 5.107154 6.598863 12.252937 0.011117 42.918643 0.56455011E+03 0.14062808E+05 10.653060 8.129538 0.394114 2.069768 0.999868 30.240818 87.328747 0.560113 0.438996 -1.058130 -0.036867 -0.058853 0.036445 0.078429 -0.090020 0.123788 0.103110 -0.084518 -0.040550 -0.218210 0.092673 0.125537 12.310489 13.369616 3.956195 -6.028193 10.063271 -3.671245 13.498579 0.022837 31 C 4.986148 7.050792 9.491265 0.009544 42.633794 0.56443630E+03 0.14056312E+05 10.592441 8.117846 0.390113 2.068637 0.999887 30.254330 87.296467 0.561761 0.437822 -1.059061 -0.045156 -0.046072 -0.049387 0.081244 -0.056099 -0.143335 -0.074271 -0.134632 -0.173942 -0.219026 0.092733 0.126293 12.202567 14.022460 2.779778 6.618003 8.872453 2.592927 13.712788 0.019004 32 C 0.538923 7.457412 9.170945 0.000263 41.522500 0.57046262E+03 0.14271796E+05 10.489019 8.210497 0.428287 2.080294 0.999941 30.511837 88.802484 0.552474 0.443142 -1.053824 0.042817 -0.017482 -0.056965 0.073375 0.042353 0.148474 -0.028621 -0.139546 -0.271380 -0.216791 0.088046 0.128745 11.964730 12.533738 -1.358922 -6.514631 8.652397 1.972878 14.708056 0.019646 33 C -1.441581 9.424291 9.710582 0.030754 42.550105 0.56473560E+03 0.14095286E+05 10.653780 8.169688 0.379852 2.066248 0.999937 30.309467 88.157954 0.553707 0.443197 -1.053614 -0.024773 0.071405 -0.035793 0.083627 0.057582 -0.023918 0.161191 0.164003 -0.035541 -0.219931 0.089402 0.130529 12.310032 8.784716 -2.224753 2.198773 15.336449 -6.589463 12.808931 0.020699 34 C 5.789578 9.082730 12.486684 0.018086 42.756543 0.56779653E+03 0.14192877E+05 10.684012 8.189103 0.369302 2.060313 0.999917 30.494577 88.804113 0.553245 0.442906 -1.053637 -0.036917 0.054174 0.054795 0.085441 0.066545 0.048341 -0.156460 0.069652 -0.207554 -0.217019 0.081587 0.135432 12.335551 9.098204 -2.254218 -3.158837 12.729693 6.447947 15.178755 0.017044 35 C 1.313927 10.791696 7.756923 0.078196 26.455596 0.34141222E+03 0.75928583E+04 7.920043 6.306506 0.062686 2.048753 0.999077 26.012942 73.900609 0.630449 0.436848 -1.046428 -0.018374 0.050464 0.011422 0.054906 0.008344 0.006765 0.005570 -0.043981 0.180728 -0.053923 -0.007259 0.061183 8.707129 11.052570 0.176555 -0.339701 10.461272 -1.653565 4.607544 0.002457 36 C 2.701078 10.773108 7.725180 0.077347 26.082788 0.33544671E+03 0.74111015E+04 7.773547 6.201468 0.210579 2.097359 0.999407 25.745588 72.379316 0.644837 0.429929 -1.052921 0.022178 0.046875 0.011591 0.053137 -0.006350 -0.002841 -0.000574 -0.049954 0.163552 -0.053108 -0.001488 0.054596 8.522794 11.073710 0.183182 -0.227303 10.079819 -1.400864 4.414854 0.002409 37 C 4.539653 1.423170 7.409189 0.084622 26.056707 0.34131698E+03 0.75868263E+04 7.832818 6.301329 0.092566 2.060832 0.999130 25.873108 73.377421 0.631635 0.436252 -1.047252 0.025118 -0.046271 -0.011206 0.053828 0.007729 0.003746 0.003957 -0.052121 0.167818 -0.055241 -0.001134 0.056375 8.569079 10.959733 0.160015 -0.280632 10.112554 -1.479583 4.634952 0.001858 38 C 3.160429 1.428979 7.433718 0.074089 26.086338 0.33703998E+03 0.74550561E+04 7.772857 6.216192 0.162965 2.080063 0.999416 25.813270 72.609943 0.644077 0.429931 -1.052930 -0.024437 -0.046213 -0.012004 0.053636 -0.006609 -0.000711 0.000101 -0.054081 0.163522 -0.055094 0.000582 0.054512 8.513281 11.116461 0.278428 -0.258338 9.933182 -1.361441 4.490200 0.002792 39 N 3.963976 1.498685 4.006878 -0.353479 32.552775 0.55849220E+03 0.13702018E+05 8.275558 7.622057 0.648456 2.158523 0.999715 31.037449 85.390411 0.640000 0.390084 -1.103559 0.068004 0.097786 -0.011940 0.119705 -0.172092 0.013201 0.015583 0.047096 0.321971 -0.228599 0.108557 0.120042 8.420180 9.180950 3.129172 -0.372955 8.669583 -0.305059 7.410007 -0.016764 40 N 5.898960 7.273852 3.084877 -0.366484 36.055224 0.58108796E+03 0.14416061E+05 8.877443 7.779799 0.292735 2.032201 0.999747 31.914052 88.645886 0.632085 0.390594 -1.101850 0.032915 -0.132612 0.029001 0.139679 0.044535 -0.013367 0.078961 0.347304 0.348314 -0.254596 0.120383 0.134214 9.274485 6.378516 -0.862133 0.236017 14.206924 -2.160975 7.238015 -0.014371 41 N 4.238545 4.862014 6.215927 -0.374810 42.525046 0.56885148E+03 0.14010077E+05 10.019607 7.730023 0.441181 2.133106 0.999025 29.915456 82.263360 0.631350 0.393907 -1.101686 0.046179 -0.017131 -0.031653 0.058548 0.042833 0.118194 -0.036093 -0.072946 -0.129532 -0.162042 0.069088 0.092954 11.559276 12.400555 -3.520542 -5.858699 9.359820 3.880640 12.917452 -0.013786 42 N 1.161433 5.534680 5.762863 -0.363270 42.026296 0.54474074E+03 0.13269826E+05 9.923406 7.543363 0.414075 2.124328 0.999283 29.720191 81.240063 0.641888 0.391716 -1.103386 -0.048215 -0.000539 -0.033040 0.058452 -0.073559 -0.097435 -0.057826 -0.025826 -0.012753 -0.155823 0.063146 0.092677 11.515929 12.774034 3.667008 6.092684 8.950768 4.244201 12.822984 -0.005263 43 N 1.315003 4.872470 1.465966 -0.368267 43.145133 0.56266098E+03 0.13811301E+05 10.087847 7.664515 0.398983 2.117578 0.999328 29.877945 81.858991 0.637330 0.391520 -1.104037 -0.039410 0.000680 0.038769 0.055287 -0.047621 0.113082 0.035848 -0.059279 -0.106281 -0.154383 0.060319 0.094064 11.695755 13.560970 2.856540 -6.663911 8.210386 -3.552384 13.315909 -0.012320 44 N 4.311551 4.312496 1.054024 -0.379307 41.643477 0.57225969E+03 0.14131040E+05 9.922740 7.777508 0.401676 2.118883 0.998907 30.148929 83.321198 0.625757 0.396387 -1.098717 0.049336 -0.008220 0.039157 0.063521 0.024124 -0.123694 0.012498 -0.077519 -0.205360 -0.166789 0.069572 0.097217 11.332476 11.957438 -2.537077 5.756878 8.914622 -3.144238 13.125369 -0.012345 45 N -0.130430 1.312802 1.809227 -0.393460 44.643382 0.58599089E+03 0.14583609E+05 10.451367 7.922813 0.203949 2.059065 0.997706 30.452634 85.011853 0.612679 0.401698 -1.093005 0.006640 0.024596 0.037533 0.045363 0.039285 0.030494 -0.089755 0.110467 0.012155 -0.134599 0.065191 0.069408 12.132448 8.760132 -2.267593 -1.931798 15.084327 7.623799 12.552884 -0.008435 46 N 0.109959 1.844893 6.112040 -0.385472 44.607446 0.58705789E+03 0.14627262E+05 10.471183 7.952262 0.175708 2.052144 0.997551 30.404535 85.125784 0.608544 0.403954 -1.090695 0.006985 0.031079 -0.034206 0.046741 0.041772 -0.050213 0.087468 0.047948 -0.107089 -0.133897 0.065975 0.067923 12.124399 9.207058 -2.344121 2.763776 12.659693 -7.350015 14.506446 -0.016582 47 N 3.091993 11.319141 0.398668 -0.205824 33.705240 0.47304466E+03 0.11106468E+05 8.611555 6.958106 0.398462 2.165293 0.999261 26.724657 71.352654 0.679706 0.383805 -1.110765 -0.170602 -0.001263 -0.004954 0.170678 0.003813 -0.003640 0.010384 -0.167639 0.105153 -0.101542 0.032072 0.069470 9.516607 11.279283 0.067901 0.087285 12.078618 2.061502 5.191921 0.025578 48 N 0.290751 11.330758 0.348888 -0.211036 33.984689 0.48155660E+03 0.11357280E+05 8.663431 7.026305 0.389603 2.159182 0.999396 26.887942 71.959338 0.675525 0.384448 -1.110257 0.170318 -0.003406 0.001569 0.170360 0.000084 -0.002793 0.008772 -0.169329 0.115975 -0.104049 0.036084 0.067965 9.556387 11.226379 0.104369 0.045831 12.190652 2.086944 5.252130 0.026609 49 N 1.574666 10.119031 11.221278 -0.353484 32.553014 0.55849772E+03 0.13702190E+05 8.275603 7.622100 0.648443 2.158517 0.999715 31.037579 85.390924 0.639998 0.390085 -1.103558 -0.068004 -0.097790 -0.011950 0.119708 -0.172096 -0.013204 -0.015585 0.047097 0.321973 -0.228603 0.108559 0.120045 8.420226 9.181002 3.129190 0.372958 8.669628 0.305060 7.410048 -0.016769 50 N -0.360318 4.343864 10.299277 -0.366487 36.055733 0.58109863E+03 0.14416398E+05 8.877544 7.779885 0.292703 2.032189 0.999747 31.914263 88.646825 0.632079 0.390596 -1.101848 -0.032914 0.132614 0.028999 0.139680 0.044535 0.013367 -0.078961 0.347307 0.348307 -0.254596 0.120385 0.134211 9.274591 6.378586 -0.862144 -0.236020 14.207093 2.161005 7.238095 -0.014392 51 N 1.300097 6.755702 13.430327 -0.374817 42.525598 0.56886019E+03 0.14010351E+05 10.019709 7.730095 0.441158 2.133096 0.999025 29.915667 82.264245 0.631346 0.393909 -1.101685 -0.046177 0.017130 -0.031657 0.058549 0.042834 -0.118195 0.036093 -0.072945 -0.129532 -0.162043 0.069087 0.092956 11.559400 12.400699 -3.520589 5.858771 9.359916 -3.880687 12.917585 -0.013781 52 N 4.377209 6.083036 12.977263 -0.363276 42.026838 0.54474889E+03 0.13270080E+05 9.923505 7.543431 0.414051 2.124318 0.999283 29.720383 81.240870 0.641883 0.391717 -1.103385 0.048214 0.000539 -0.033042 0.058452 -0.073562 0.097435 0.057825 -0.025823 -0.012752 -0.155824 0.063145 0.092679 11.516050 12.774180 3.667050 -6.092762 8.950850 -4.244248 12.823120 -0.005258 53 N 4.223639 6.745246 8.680366 -0.368271 43.145346 0.56266452E+03 0.13811412E+05 10.087885 7.664544 0.398968 2.117572 0.999328 29.878025 81.859327 0.637328 0.391520 -1.104037 0.039408 -0.000678 0.038770 0.055286 -0.047622 -0.113082 -0.035846 -0.059280 -0.106285 -0.154383 0.060319 0.094064 11.695798 13.561026 2.856552 6.663935 8.210417 3.552395 13.315949 -0.012314 54 N 1.227091 7.305220 8.268424 -0.379307 41.643512 0.57226065E+03 0.14131069E+05 9.922739 7.777511 0.401682 2.118884 0.998907 30.148970 83.321309 0.625758 0.396386 -1.098717 -0.049334 0.008223 0.039158 0.063520 0.024123 0.123692 -0.012497 -0.077521 -0.205361 -0.166788 0.069572 0.097216 11.332471 11.957439 -2.537075 -5.756871 8.914622 3.144230 13.125352 -0.012339 55 N 5.669072 10.304914 9.023627 -0.393463 44.644491 0.58600777E+03 0.14584146E+05 10.451567 7.922949 0.203911 2.059047 0.997706 30.453033 85.013535 0.612670 0.401700 -1.093002 -0.006639 -0.024597 0.037533 0.045364 0.039285 -0.030494 0.089754 0.110471 0.012145 -0.134599 0.065193 0.069407 12.132697 8.760300 -2.267646 1.931844 15.084651 -7.623984 12.553141 -0.008430 56 N 5.428683 9.772823 13.326440 -0.385479 44.607053 0.58705220E+03 0.14627081E+05 10.471110 7.952216 0.175716 2.052150 0.997551 30.404402 85.125217 0.608547 0.403953 -1.090696 -0.006987 -0.031078 -0.034207 0.046741 0.041772 0.050213 -0.087469 0.047944 -0.107087 -0.133897 0.065973 0.067925 12.124303 9.206997 -2.344098 -2.763750 12.659587 7.349938 14.506324 -0.016574 57 N 2.446649 0.298575 7.613068 -0.205820 33.705416 0.47304763E+03 0.11106559E+05 8.611596 6.958136 0.398446 2.165286 0.999261 26.724729 71.352983 0.679703 0.383806 -1.110764 0.170602 0.001263 -0.004953 0.170678 0.003814 0.003640 -0.010384 -0.167639 0.105164 -0.101544 0.032075 0.069469 9.516656 11.279346 0.067903 -0.087287 12.078679 -2.061514 5.191943 0.025584 58 N 5.247891 0.286958 7.563288 -0.211032 33.984911 0.48156037E+03 0.11357395E+05 8.663481 7.026342 0.389588 2.159176 0.999396 26.888034 71.959753 0.675521 0.384449 -1.110256 -0.170319 0.003407 0.001571 0.170360 0.000085 0.002794 -0.008774 -0.169329 0.115983 -0.104050 0.036086 0.067964 9.556446 11.226458 0.104366 -0.045830 12.190722 -2.086959 5.252157 0.026616 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.000033 The total net atomic charge of the unit cell is 0.000004 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= 34547 The rms potential error without charges in kcal/mol is= 6.17438 The rms potential error with partial charges in kcal/mol is= 2.11390 The RRMSE value at monopole order= 0.34237 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.09948 The RRMSE value at monopole order with cloud penetration is= 0.34003 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.99147 The RRMSE value at dipole order= 0.16058 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.97530 The RRMSE value at dipole order with cloud penetration= 0.15796 ****************************************************** 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.