32 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.714000 0.000000 0.000000 }, { 3.111978 9.792406 0.000000 }, { 4.115582 -0.482354 8.353738 }] Eu 9.642937 9.605371 0.000000 1.374881 Eu 2.183041 0.187035 0.000000 1.375142 C 7.806324 8.879723 2.273052 0.633742 C 7.030197 8.724921 3.529454 -0.160739 C 7.624195 8.697555 4.715685 -0.158992 C 6.856989 8.695047 5.997149 0.631820 C 13.823840 6.265428 8.220914 0.593407 C 13.860498 4.756906 8.161602 -0.158882 C 8.135236 0.430329 6.080686 0.633739 C 8.911363 0.585131 4.824284 -0.160724 C 8.317365 0.612497 3.638053 -0.158974 C 9.084571 0.615005 2.356589 0.631779 C 2.117720 3.044624 0.132824 0.591866 C 2.081062 4.553146 0.192136 -0.158555 O 7.208790 9.270905 1.230506 -0.582190 O 9.053247 8.682930 2.255509 -0.517778 O 7.485441 8.969474 7.061415 -0.577002 O 14.336172 8.481587 6.013856 -0.523368 O 10.722034 7.390035 0.225551 -0.484711 O 12.746841 6.856454 7.889270 -0.459719 O 8.732770 0.039147 7.123232 -0.582161 O 6.888313 0.627122 6.098229 -0.517771 O 8.456119 0.340578 1.292323 -0.576959 O 1.605388 0.828465 2.339882 -0.523291 O 5.219526 1.920017 8.128187 -0.484810 O 3.194719 2.453598 0.464468 -0.461051 H 5.895146 8.625959 3.489774 0.130994 H 8.761959 8.674768 4.783016 0.128893 H 12.957209 4.179605 7.773905 0.131207 H 10.046414 0.684093 4.863964 0.130980 H 7.179601 0.635284 3.570722 0.128880 H 3.003372 5.095346 0.585681 0.130345 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 Eu 9.642937 9.605371 0.000000 1.374881 196.326529 0.52750472E+04 0.20890736E+06 23.525968 20.717801 0.656243 1.896117 0.999268 92.495990 246.915303 0.506858 0.305135 -1.274396 0.003419 0.038340 0.001552 0.038524 0.008877 -0.039235 0.019760 -0.225874 -0.303545 -0.127127 -0.038027 0.165154 26.774725 30.800895 -0.565455 -0.471018 20.767054 -0.944209 28.756227 0.031390 2 Eu 2.183041 0.187035 0.000000 1.375142 196.253819 0.52730431E+04 0.20880797E+06 23.520041 20.713681 0.656402 1.896225 0.999268 92.485987 246.876074 0.506916 0.305130 -1.274403 -0.003381 -0.038122 -0.001497 0.038301 0.008837 -0.039287 0.019741 -0.226459 -0.303978 -0.127331 -0.038180 0.165511 26.766156 30.788016 -0.565858 -0.470739 20.761380 -0.943855 28.749070 0.031553 3 C 7.806324 8.879723 2.273052 0.633742 23.689450 0.24144419E+03 0.49524873E+04 7.610693 5.522283 -0.053373 2.048304 0.999330 21.733874 60.421130 0.630446 0.473644 -1.019607 0.010301 0.001484 -0.036032 0.037505 0.018464 0.018548 0.042451 -0.156453 -0.136852 -0.070756 -0.044700 0.115455 9.155182 9.894763 -0.976291 -1.175794 4.594163 -1.444837 12.976621 -0.002913 4 C 7.030197 8.724921 3.529454 -0.160739 41.452677 0.49449977E+03 0.11927089E+05 10.204090 7.297326 0.099277 2.000609 0.999715 29.917704 85.259361 0.628847 0.403825 -1.079502 -0.001797 0.011542 0.011624 0.016479 -0.010919 -0.000822 0.005179 -0.126026 -0.133800 -0.044853 -0.041608 0.086461 12.555250 11.056244 0.173755 -1.284824 5.295624 -1.152822 21.313882 0.013974 5 C 7.624195 8.697555 4.715685 -0.158992 41.645298 0.49676911E+03 0.11994760E+05 10.241724 7.317408 0.110505 2.004623 0.999749 29.923871 85.304676 0.627593 0.404195 -1.079325 0.000301 0.012414 -0.011563 0.016967 0.002754 0.000759 0.005399 -0.127614 -0.144305 -0.048365 -0.039767 0.088132 12.618929 10.953364 0.252024 -1.056053 5.214645 -0.317346 21.688778 0.017653 6 C 6.856989 8.695047 5.997149 0.631820 23.356288 0.24002323E+03 0.49157724E+04 7.536613 5.505032 -0.021888 2.059675 0.999417 21.688805 60.237125 0.631641 0.473476 -1.019762 -0.011242 -0.003506 0.036066 0.037940 -0.020789 0.014948 -0.022281 -0.166880 -0.159379 -0.070072 -0.045887 0.115959 9.025183 9.692414 1.133700 -0.985108 4.386060 0.438287 12.997075 -0.001927 7 C 13.823840 6.265428 8.220914 0.593407 23.990151 0.26599794E+03 0.55840422E+04 7.723923 5.806482 -0.178022 1.998410 0.999238 22.453974 62.936380 0.613842 0.475312 -1.019771 0.002985 0.023117 0.001578 0.023363 -0.001259 -0.040780 -0.008814 0.034577 0.284492 -0.065674 -0.041668 0.107342 9.275698 7.798242 -1.375805 0.813298 15.408289 0.021308 4.620562 -0.003209 8 C 13.860498 4.756906 8.161602 -0.158882 40.522162 0.48996206E+03 0.11781891E+05 10.069942 7.253555 0.132766 2.008891 0.999750 29.931589 84.968324 0.632533 0.402690 -1.081045 0.001371 -0.005247 -0.002195 0.005851 0.008327 -0.035073 -0.001938 0.010640 0.183147 -0.044090 -0.029615 0.073705 12.535209 9.281717 -3.628746 1.323873 22.625697 -0.553110 5.698214 0.019076 9 C 8.135236 0.430329 6.080686 0.633739 23.687309 0.24143191E+03 0.49521669E+04 7.610229 5.522136 -0.053320 2.048339 0.999330 21.733181 60.418561 0.630456 0.473643 -1.019609 -0.010302 -0.001469 0.036047 0.037519 0.018454 0.018530 0.042489 -0.156425 -0.136722 -0.070727 -0.044714 0.115441 9.154563 9.893882 -0.976062 -1.176529 4.593644 -1.444454 12.976163 -0.002907 10 C 8.911363 0.585131 4.824284 -0.160724 41.452201 0.49448851E+03 0.11926751E+05 10.204032 7.297260 0.099261 2.000606 0.999715 29.917422 85.258362 0.628848 0.403826 -1.079500 0.001800 -0.011564 -0.011631 0.016500 -0.010922 -0.000822 0.005189 -0.126059 -0.133843 -0.044867 -0.041618 0.086485 12.555318 11.056464 0.173710 -1.285639 5.295382 -1.152902 21.314109 0.014006 11 C 8.317365 0.612497 3.638053 -0.158974 41.644937 0.49675956E+03 0.11994475E+05 10.241660 7.317333 0.110510 2.004629 0.999749 29.923589 85.303753 0.627596 0.404195 -1.079325 -0.000298 -0.012463 0.011565 0.017004 0.002756 0.000758 0.005434 -0.127630 -0.144304 -0.048367 -0.039776 0.088143 12.618973 10.953774 0.252134 -1.056850 5.214407 -0.318053 21.688738 0.017687 12 C 9.084571 0.615005 2.356589 0.631779 23.355587 0.24002641E+03 0.49158266E+04 7.536336 5.504981 -0.021700 2.059730 0.999417 21.688674 60.235606 0.631662 0.473461 -1.019775 0.011236 0.003451 -0.036059 0.037926 -0.020752 0.014930 -0.022261 -0.166869 -0.159379 -0.070051 -0.045887 0.115938 9.024792 9.692158 1.133457 -0.985938 4.385542 0.437397 12.996676 -0.001914 13 C 2.117720 3.044624 0.132824 0.591866 23.947592 0.26626418E+03 0.55907872E+04 7.712053 5.807505 -0.170153 2.000419 0.999281 22.470786 62.981099 0.614113 0.475005 -1.019980 -0.002598 -0.023979 -0.001418 0.024161 -0.000841 -0.041124 -0.008684 0.034884 0.286453 -0.066020 -0.042093 0.108113 9.252365 7.792726 -1.365468 0.815466 15.351779 0.023017 4.612589 -0.002905 14 C 2.081062 4.553146 0.192136 -0.158555 40.298198 0.49006348E+03 0.11784950E+05 10.029133 7.252487 0.135808 2.009544 0.999765 29.940370 84.995736 0.632817 0.402488 -1.081179 -0.001488 0.007743 0.002072 0.008152 0.009464 -0.035773 -0.001652 0.010011 0.183420 -0.045544 -0.028657 0.074201 12.449309 9.363532 -3.683488 1.361723 22.295184 -0.589445 5.689210 0.019731 15 O 7.208790 9.270905 1.230506 -0.582190 42.124588 0.57711793E+03 0.14076922E+05 9.555886 7.388727 0.312177 2.139843 0.997876 27.900867 73.113632 0.707876 0.354737 -1.146027 0.027486 -0.008471 0.037767 0.047472 -0.001918 0.027330 0.010960 -0.080305 0.017280 -0.055694 0.014375 0.041319 11.417425 11.264542 -2.774740 4.087739 7.186174 -3.452330 15.801560 0.125263 16 O 9.053247 8.682930 2.255509 -0.517778 31.611363 0.48465126E+03 0.11342800E+05 7.922227 6.808768 0.459003 2.205908 0.997685 26.897585 69.567418 0.729585 0.358706 -1.140197 -0.011151 -0.028534 0.023782 0.038783 -0.011628 0.003140 0.023587 0.029946 -0.173775 -0.065343 0.017184 0.048158 8.745370 12.947328 -0.825530 -1.445753 5.403449 0.407937 7.885333 0.131203 17 O 7.485441 8.969474 7.061415 -0.577002 42.014460 0.57927909E+03 0.14138891E+05 9.530392 7.401340 0.309562 2.139583 0.998004 27.848740 72.934275 0.707643 0.354621 -1.146441 -0.031060 -0.003191 -0.038690 0.049717 -0.000649 0.027415 -0.006389 -0.080186 0.008125 -0.054620 0.014338 0.040282 11.331111 11.067554 2.354610 4.343372 6.691801 2.355056 16.233978 0.131307 18 O 14.336172 8.481587 6.013856 -0.523368 31.464133 0.48447450E+03 0.11343988E+05 7.896835 6.813823 0.440099 2.198915 0.997697 26.976224 69.915125 0.727896 0.359370 -1.139031 0.012106 -0.026047 -0.025470 0.038389 0.007336 0.002207 -0.015311 0.017567 -0.195837 -0.067941 0.023758 0.044183 8.670704 12.644955 0.927079 -1.304860 5.510616 -0.693191 7.856541 0.116290 19 O 10.722034 7.390035 0.225551 -0.484711 29.003130 0.46728493E+03 0.10839622E+05 7.460495 6.686213 0.382228 2.185611 0.997916 26.500751 68.290299 0.735976 0.358765 -1.139879 0.002123 -0.032077 0.006252 0.032749 0.039300 0.001464 0.011312 0.028643 0.060433 -0.052883 0.017134 0.035749 8.007228 7.981447 2.453930 0.590700 10.516519 0.752724 5.523717 0.173168 20 O 12.746841 6.856454 7.889270 -0.459719 27.103812 0.41631670E+03 0.93801242E+04 7.095273 6.260338 0.518454 2.230070 0.998498 26.096018 66.221362 0.770049 0.353023 -1.144771 0.005119 -0.029002 -0.008177 0.030565 -0.030096 0.004522 -0.011815 0.027840 0.011793 -0.036576 0.001921 0.034654 7.692252 8.846189 -3.066024 0.697721 8.907012 -0.616301 5.323555 0.241074 21 O 8.732770 0.039147 7.123232 -0.582161 42.122379 0.57711961E+03 0.14077012E+05 9.555680 7.388863 0.312032 2.139806 0.997876 27.900344 73.113065 0.707849 0.354749 -1.146014 -0.027512 0.008570 -0.037715 0.047463 -0.001977 0.027299 0.011023 -0.080183 0.017421 -0.055643 0.014361 0.041282 11.416943 11.264369 -2.774386 4.086958 7.185540 -3.451437 15.800921 0.125287 22 O 6.888313 0.627122 6.098229 -0.517771 31.608369 0.48463781E+03 0.11342410E+05 7.921780 6.808764 0.458797 2.205857 0.997682 26.896520 69.564504 0.729571 0.358716 -1.140189 0.011209 0.028543 -0.023750 0.038787 -0.011601 0.003160 0.023665 0.029871 -0.173348 -0.065261 0.017218 0.048043 8.744636 12.945586 -0.825746 -1.446161 5.402871 0.408327 7.885450 0.131220 23 O 8.456119 0.340578 1.292323 -0.576959 42.010423 0.57924709E+03 0.14137869E+05 9.529670 7.401078 0.309533 2.139583 0.998004 27.847712 72.930197 0.707667 0.354615 -1.146449 0.031055 0.003047 0.038718 0.049727 -0.000634 0.027412 -0.006329 -0.080141 0.008048 -0.054593 0.014350 0.040243 11.329932 11.066770 2.354044 4.342509 6.690795 2.353425 16.232233 0.131393 24 O 1.605388 0.828465 2.339882 -0.523291 31.456686 0.48437594E+03 0.11341064E+05 7.895543 6.813130 0.440199 2.199001 0.997694 26.973394 69.905099 0.727935 0.359370 -1.139035 -0.012081 0.026069 0.025434 0.038372 0.007396 0.002167 -0.015390 0.017515 -0.195767 -0.067942 0.023745 0.044197 8.669008 12.642287 0.926642 -1.305339 5.509271 -0.693488 7.855468 0.116320 25 O 5.219526 1.920017 8.128187 -0.484810 29.003090 0.46734258E+03 0.10840510E+05 7.459001 6.685466 0.389428 2.188100 0.997914 26.492785 68.252231 0.736262 0.358640 -1.140061 -0.001490 0.032040 -0.006013 0.032633 0.038497 0.001529 0.011078 0.028285 0.059567 -0.051889 0.016810 0.035078 8.005666 7.977482 2.444009 0.591311 10.520971 0.749431 5.518545 0.173976 26 O 3.194719 2.453598 0.464468 -0.461051 27.151976 0.41739375E+03 0.94103050E+04 7.102743 6.268248 0.518064 2.229436 0.998522 26.118320 66.295038 0.769610 0.353002 -1.144808 -0.005530 0.028548 0.007998 0.030159 -0.031153 0.004215 -0.012248 0.028814 0.014094 -0.038235 0.002808 0.035427 7.698834 8.851419 -3.067611 0.698176 8.919313 -0.615749 5.325771 0.238364 27 H 5.895146 8.625959 3.489774 0.130994 1.951413 0.17061791E+02 0.19862139E+03 2.399172 2.267302 -1.537264 2.108385 0.994301 4.170678 11.952098 0.465671 1.129862 -0.745327 -0.049733 -0.008512 0.003309 0.050564 0.010194 0.005557 0.004089 0.034783 -0.018603 -0.017653 -0.006957 0.024610 2.466926 3.367076 -0.047996 0.093674 1.853154 -0.047284 2.180548 0.001154 28 H 8.761959 8.674768 4.783016 0.128893 1.960329 0.17115320E+02 0.19957061E+03 2.409606 2.272135 -1.571007 2.090348 0.994180 4.221825 12.142318 0.464387 1.131135 -0.744482 0.049492 -0.004680 -0.000242 0.049714 -0.009147 0.004525 -0.005070 0.032404 -0.021218 -0.016675 -0.006540 0.023215 2.480832 3.396197 0.150141 0.122181 1.836422 0.032135 2.209877 0.001247 29 H 12.957209 4.179605 7.773905 0.131207 1.880376 0.16695829E+02 0.19137867E+03 2.261066 2.184678 -1.432083 2.156034 0.995861 3.949338 10.868171 0.498451 1.072008 -0.762808 -0.036210 -0.028956 -0.017690 0.049624 0.008688 0.012813 0.005292 0.019299 -0.024417 -0.014289 -0.008897 0.023186 2.264734 2.486561 0.391852 0.307750 2.445181 0.187526 1.862459 0.001583 30 H 10.046414 0.684093 4.863964 0.130980 1.951567 0.17063279E+02 0.19864179E+03 2.399228 2.267344 -1.537323 2.108344 0.994301 4.170805 11.952306 0.465687 1.129806 -0.745341 0.049731 0.008507 -0.003309 0.050561 0.010192 0.005561 0.004091 0.034774 -0.018612 -0.017647 -0.006961 0.024608 2.467001 3.367265 -0.047996 0.093636 1.853106 -0.047282 2.180631 0.001150 31 H 7.179601 0.635284 3.570722 0.128880 1.960528 0.17117447E+02 0.19960259E+03 2.409811 2.272307 -1.571048 2.090316 0.994180 4.222110 12.143547 0.464358 1.131165 -0.744474 -0.049491 0.004670 0.000241 0.049711 -0.009145 0.004529 -0.005066 0.032405 -0.021214 -0.016672 -0.006543 0.023215 2.481069 3.396642 0.150169 0.122167 1.836475 0.032096 2.210089 0.001243 32 H 3.003372 5.095346 0.585681 0.130345 1.882772 0.16756444E+02 0.19222675E+03 2.263401 2.189466 -1.431505 2.157103 0.995599 3.946142 10.859866 0.497678 1.072817 -0.762747 0.038523 0.025438 0.018671 0.049797 0.008257 0.012912 0.004759 0.020178 -0.023596 -0.013986 -0.009101 0.023088 2.263440 2.512524 0.380692 0.315898 2.409041 0.181684 1.868754 0.001646 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.992183 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= 53639 The rms potential error without charges in kcal/mol is= 4.42006 The rms potential error with partial charges in kcal/mol is= 0.35701 The RRMSE value at monopole order= 0.08077 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.35308 The RRMSE value at monopole order with cloud penetration is= 0.07988 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41026 The RRMSE value at dipole order= 0.09282 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38649 The RRMSE value at dipole order with cloud penetration= 0.08744 ****************************************************** 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.