32 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.819800 0.000000 0.000000 }, { -3.909914 7.474527 0.000000 }, { 0.000000 0.000000 9.490800 }] Y 3.909894 3.096846 7.118100 1.842997 Y -0.000008 4.376635 7.118100 1.850422 Y -0.000008 4.377681 2.372700 1.843002 Y 3.909894 3.097892 2.372700 1.850426 C 4.686406 -0.016444 7.048817 0.518687 C -1.525651 4.116969 4.750145 0.891392 C 3.133394 0.016444 2.303417 0.518687 C 5.435537 3.357558 0.004745 0.891392 C 3.133394 -0.016444 7.187383 0.515631 C 1.525635 4.116969 -0.004745 0.887839 C 4.686406 0.016444 2.441983 0.515631 C 2.384251 3.357558 4.740655 0.887839 O 5.241610 1.085301 6.994720 -0.559939 O 1.317624 6.320460 6.986178 -0.576155 O -2.001094 3.788090 5.881449 -0.707564 O -0.424624 4.780707 4.775771 -0.711133 O -2.001094 3.776131 3.619791 -0.702129 O -1.331724 6.389226 2.249320 -0.559940 O 2.592262 1.154067 2.240778 -0.576155 O -1.908820 3.686437 1.136049 -0.707565 O 4.334510 2.693820 0.030371 -0.711133 O -1.908820 3.698396 8.365191 -0.702129 O 2.578186 1.085301 7.241480 -0.557931 O -1.317648 6.320460 7.250022 -0.575988 O 2.001080 3.788090 8.354751 -0.706211 O 0.424606 4.780707 -0.030371 -0.708251 O 2.001080 3.776131 1.125609 -0.701671 O 1.331700 6.389226 2.496080 -0.557932 O 5.227534 1.154067 2.504622 -0.575988 O 1.908806 3.686437 3.609351 -0.706211 O 3.485280 2.693820 4.715029 -0.708251 O 1.908806 3.698396 5.871009 -0.701671 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 Y 3.909894 3.096846 7.118100 1.842997 163.854498 0.42205111E+04 0.16227586E+06 22.674067 19.924646 0.389827 1.853852 0.999832 69.850839 200.142580 0.451616 0.352734 -1.197261 0.000701 0.086951 0.000247 0.086955 -0.000124 -0.024382 -0.000039 -0.232237 -0.189792 -0.100466 -0.047284 0.147751 25.010923 26.287487 -0.000393 2.205193 19.661912 -0.002302 29.083369 0.000038 2 Y -0.000008 4.376635 7.118100 1.850422 160.385347 0.40430786E+04 0.15383084E+06 22.317418 19.461483 0.331347 1.846297 0.999672 69.040479 196.941685 0.458252 0.351294 -1.198195 -0.000282 -0.069247 -0.000317 0.069249 0.000348 -0.027367 0.000315 -0.198318 -0.148618 -0.092021 -0.031909 0.123930 24.780562 25.882287 0.000059 2.433432 19.485069 0.000508 28.974330 -0.000005 3 Y -0.000008 4.377681 2.372700 1.843002 163.854006 0.42204948E+04 0.16227506E+06 22.674018 19.924604 0.389830 1.853854 0.999832 69.850734 200.142125 0.451617 0.352734 -1.197261 -0.000701 -0.086951 0.000248 0.086955 -0.000125 0.024382 0.000038 -0.232241 -0.189795 -0.100468 -0.047285 0.147753 25.010868 26.287425 -0.000394 -2.205184 19.661878 0.002303 29.083302 0.000038 4 Y 3.909894 3.097892 2.372700 1.850426 160.385042 0.40430686E+04 0.15383035E+06 22.317388 19.461457 0.331348 1.846298 0.999672 69.040412 196.941395 0.458252 0.351294 -1.198195 0.000282 0.069247 -0.000317 0.069249 0.000348 0.027368 -0.000316 -0.198320 -0.148623 -0.092022 -0.031909 0.123932 24.780528 25.882245 0.000061 -2.433430 19.485049 -0.000509 28.974290 0.000027 5 C 4.686406 -0.016444 7.048817 0.518687 22.668495 0.26420519E+03 0.55074697E+04 7.152338 5.669432 0.251052 2.136613 0.999497 22.461337 61.647917 0.644060 0.456214 -1.035811 0.150301 -0.000452 -0.015863 0.151137 -0.001846 0.020297 0.000195 0.011051 0.504303 -0.089929 -0.079831 0.169760 7.844284 7.104707 0.131441 -0.234056 12.438116 0.015825 3.990030 -0.000003 6 C -1.525651 4.116969 4.750145 0.891392 17.897356 0.17512893E+03 0.33408896E+04 6.378831 4.757170 0.303081 2.186338 0.999438 19.629605 53.975296 0.662569 0.484586 -1.005983 -0.031518 0.005673 0.001311 0.032051 -0.058524 0.000887 0.002067 -0.094083 -0.224615 -0.074960 -0.037574 0.112534 7.321381 7.027928 2.059228 0.134278 4.729619 0.115623 10.206595 -0.000004 7 C 3.133394 0.016444 2.303417 0.518687 22.668498 0.26420520E+03 0.55074704E+04 7.152341 5.669434 0.251051 2.136612 0.999497 22.461342 61.647953 0.644060 0.456215 -1.035811 -0.150301 0.000452 -0.015863 0.151137 -0.001846 -0.020297 -0.000195 0.011051 0.504303 -0.089929 -0.079831 0.169760 7.844288 7.104710 0.131441 0.234056 12.438123 -0.015825 3.990031 -0.000003 8 C 5.435537 3.357558 0.004745 0.891392 17.897360 0.17512898E+03 0.33408909E+04 6.378832 4.757171 0.303080 2.186337 0.999438 19.629611 53.975321 0.662569 0.484586 -1.005983 0.031518 -0.005673 0.001311 0.032051 -0.058524 -0.000887 -0.002067 -0.094083 -0.224615 -0.074960 -0.037574 0.112534 7.321382 7.027930 2.059229 -0.134278 4.729620 -0.115623 10.206596 -0.000004 9 C 3.133394 -0.016444 7.187383 0.515631 22.712757 0.26482830E+03 0.55234798E+04 7.159527 5.674762 0.248833 2.135386 0.999458 22.490125 61.735390 0.644014 0.455997 -1.035978 -0.150707 -0.002479 0.016030 0.151577 0.002021 0.019635 -0.000215 0.010291 0.506545 -0.090019 -0.080374 0.170393 7.852320 7.111363 -0.131396 -0.234287 12.452176 -0.015600 3.993423 -0.000003 10 C 1.525635 4.116969 -0.004745 0.887839 17.941023 0.17561861E+03 0.33522014E+04 6.384985 4.761071 0.303165 2.186004 0.999476 19.659054 54.052715 0.662944 0.484027 -1.006384 0.032008 0.005031 -0.002019 0.032464 0.059041 0.001919 -0.002514 -0.095102 -0.227343 -0.076000 -0.037710 0.113710 7.328803 7.035349 -2.061961 0.134055 4.733780 -0.115553 10.217280 -0.000005 11 C 4.686406 0.016444 2.441983 0.515631 22.712751 0.26482821E+03 0.55234776E+04 7.159526 5.674762 0.248833 2.135386 0.999458 22.490123 61.735391 0.644014 0.455997 -1.035978 0.150707 0.002479 0.016030 0.151577 0.002021 -0.019635 0.000215 0.010291 0.506546 -0.090019 -0.080374 0.170393 7.852321 7.111364 -0.131396 0.234287 12.452175 0.015600 3.993422 -0.000003 12 C 2.384251 3.357558 4.740655 0.887839 17.941020 0.17561857E+03 0.33522003E+04 6.384985 4.761070 0.303165 2.186005 0.999476 19.659050 54.052703 0.662943 0.484028 -1.006384 -0.032008 -0.005031 -0.002019 0.032464 0.059041 -0.001919 0.002515 -0.095102 -0.227343 -0.076000 -0.037710 0.113710 7.328803 7.035348 -2.061961 -0.134055 4.733780 0.115553 10.217280 -0.000004 13 O 5.241610 1.085301 6.994720 -0.559939 32.705971 0.48205867E+03 0.11260605E+05 7.994618 6.736548 0.457419 2.193132 0.998660 27.273164 70.340849 0.742742 0.353026 -1.145407 0.035215 -0.084815 -0.009570 0.092332 0.030668 0.018452 -0.006329 -0.150972 0.253831 -0.125560 0.039024 0.086537 8.720946 6.615761 2.586669 -0.054841 14.306969 -0.171961 5.240108 -0.000029 14 O 1.317624 6.320460 6.986178 -0.576155 33.824858 0.50526276E+03 0.11933496E+05 8.174173 6.890490 0.448766 2.185684 0.998768 27.564867 71.316641 0.735938 0.352382 -1.146763 0.032187 0.084934 -0.008136 0.091192 -0.032405 0.017341 0.007370 -0.169684 0.224380 -0.129870 0.052720 0.077149 8.936754 6.673392 -2.441356 -0.066424 14.755085 0.223804 5.381785 -0.000028 15 O -2.001094 3.788090 5.881449 -0.707564 46.620179 0.64877035E+03 0.16290715E+05 10.186792 7.825918 0.191997 2.104825 0.995082 28.808034 76.536537 0.689043 0.354006 -1.146883 -0.010913 -0.012115 -0.033416 0.037182 -0.047214 -0.013060 -0.007112 -0.080875 0.082673 -0.078028 0.029590 0.048437 11.890538 10.737269 2.893725 -3.762209 7.429931 -2.555857 17.504413 -0.000006 16 O -0.424624 4.780707 4.775771 -0.711133 40.320001 0.67032843E+03 0.16967976E+05 9.229433 7.949673 0.138429 2.074734 0.994721 29.349807 78.257207 0.684418 0.353543 -1.147406 0.018986 0.069719 0.005775 0.072489 0.013328 0.002462 0.001673 0.021545 -0.357315 -0.119150 0.042417 0.076734 10.086908 12.171233 3.202695 0.173251 7.978196 0.123733 10.111294 0.000004 17 O -2.001094 3.776131 3.619791 -0.702129 46.964879 0.64677983E+03 0.16224076E+05 10.238858 7.815298 0.181489 2.103490 0.994823 28.718717 76.195874 0.689504 0.354133 -1.147077 -0.019034 -0.022835 0.032359 0.043942 -0.045425 0.012581 0.010947 -0.080830 0.085900 -0.077522 0.029673 0.047849 12.005191 10.778808 2.951631 3.912052 7.532067 2.796642 17.704697 -0.000008 18 O -1.331724 6.389226 2.249320 -0.559940 32.706042 0.48205991E+03 0.11260642E+05 7.994632 6.736559 0.457415 2.193131 0.998660 27.273186 70.340944 0.742741 0.353026 -1.145407 -0.035215 0.084815 -0.009570 0.092332 0.030668 -0.018452 0.006329 -0.150973 0.253832 -0.125561 0.039024 0.086537 8.720962 6.615772 2.586674 0.054841 14.306999 0.171962 5.240116 -0.000030 19 O 2.592262 1.154067 2.240778 -0.576155 33.824912 0.50526370E+03 0.11933525E+05 8.174184 6.890498 0.448764 2.185683 0.998768 27.564882 71.316709 0.735938 0.352383 -1.146763 -0.032187 -0.084934 -0.008135 0.091192 -0.032405 -0.017341 -0.007370 -0.169683 0.224380 -0.129870 0.052720 0.077149 8.936767 6.673400 -2.441359 0.066424 14.755109 -0.223804 5.381791 -0.000028 20 O -1.908820 3.686437 1.136049 -0.707565 46.620222 0.64877103E+03 0.16290737E+05 10.186799 7.825923 0.191997 2.104825 0.995082 28.808048 76.536589 0.689042 0.354006 -1.146883 0.010913 0.012115 -0.033416 0.037182 -0.047214 0.013060 0.007112 -0.080874 0.082674 -0.078028 0.029591 0.048437 11.890546 10.737277 2.893729 3.762212 7.429936 2.555860 17.504425 -0.000008 21 O 4.334510 2.693820 0.030371 -0.711133 40.320029 0.67032899E+03 0.16967994E+05 9.229438 7.949677 0.138428 2.074733 0.994721 29.349817 78.257249 0.684418 0.353543 -1.147406 -0.018986 -0.069719 0.005775 0.072489 0.013328 -0.002461 -0.001673 0.021545 -0.357314 -0.119150 0.042417 0.076734 10.086914 12.171240 3.202697 -0.173251 7.978201 -0.123733 10.111300 0.000003 22 O -1.908820 3.698396 8.365191 -0.702129 46.964893 0.64678004E+03 0.16224083E+05 10.238860 7.815300 0.181487 2.103490 0.994823 28.718720 76.195891 0.689504 0.354133 -1.147077 0.019034 0.022835 0.032359 0.043942 -0.045425 -0.012581 -0.010947 -0.080829 0.085900 -0.077521 0.029673 0.047848 12.005194 10.778812 2.951632 -3.912053 7.532068 -2.796642 17.704701 -0.000007 23 O 2.578186 1.085301 7.241480 -0.557931 32.669060 0.48135587E+03 0.11240094E+05 7.988699 6.731757 0.453387 2.191799 0.998566 27.255832 70.283493 0.742986 0.353038 -1.145396 -0.034012 -0.086543 0.009468 0.093467 -0.031240 0.018632 0.006299 -0.152274 0.251275 -0.125989 0.040273 0.085716 8.714261 6.611075 -2.584528 -0.054650 14.295017 0.171836 5.236690 -0.000030 24 O -1.317648 6.320460 7.250022 -0.575988 33.809039 0.50494643E+03 0.11924128E+05 8.171223 6.888080 0.444708 2.184586 0.998724 27.560696 71.299581 0.736110 0.352357 -1.146787 -0.032246 0.085275 0.007891 0.091509 0.032596 0.017914 -0.007145 -0.169793 0.226046 -0.130353 0.052690 0.077663 8.933369 6.670998 2.440475 -0.066413 14.748999 -0.223120 5.380108 -0.000029 25 O 2.001080 3.788090 8.354751 -0.706211 46.527948 0.64718353E+03 0.16240154E+05 10.172211 7.815400 0.188230 2.104492 0.995101 28.778237 76.420317 0.689663 0.353921 -1.147007 0.011405 -0.012135 0.033083 0.037039 0.047212 -0.012529 0.006959 -0.080950 0.082089 -0.077810 0.029244 0.048565 11.872857 10.718616 -2.887246 -3.755818 7.419086 2.551528 17.480870 -0.000007 26 O 0.424606 4.780707 -0.030371 -0.708251 40.226718 0.66833282E+03 0.16904918E+05 9.216548 7.938964 0.143553 2.077012 0.994773 29.307900 78.117435 0.684730 0.353644 -1.147320 -0.016493 0.067875 -0.005135 0.070038 -0.014895 0.002640 -0.001742 0.023341 -0.359349 -0.119833 0.040970 0.078863 10.072417 12.155772 -3.198929 0.173904 7.968342 -0.124439 10.093136 0.000004 27 O 2.001080 3.776131 1.125609 -0.701671 47.010697 0.64747835E+03 0.16247169E+05 10.247959 7.821831 0.180908 2.103203 0.994835 28.730130 76.257434 0.688860 0.354342 -1.146823 0.019020 -0.022670 -0.032065 0.043633 0.045372 0.011749 -0.010555 -0.080049 0.083185 -0.076543 0.028653 0.047891 12.016073 10.790427 -2.955534 3.915315 7.538727 -2.799298 17.719064 -0.000007 28 O 1.331700 6.389226 2.496080 -0.557932 32.669099 0.48135657E+03 0.11240115E+05 7.988706 6.731763 0.453387 2.191799 0.998566 27.255845 70.283546 0.742985 0.353038 -1.145396 0.034012 0.086543 0.009468 0.093467 -0.031240 -0.018632 -0.006299 -0.152274 0.251276 -0.125989 0.040273 0.085717 8.714269 6.611081 -2.584531 0.054650 14.295032 -0.171836 5.236694 -0.000031 29 O 5.227534 1.154067 2.504622 -0.575988 33.809066 0.50494690E+03 0.11924142E+05 8.171228 6.888084 0.444707 2.184586 0.998724 27.560704 71.299615 0.736109 0.352357 -1.146787 0.032245 -0.085275 0.007892 0.091509 0.032596 -0.017913 0.007145 -0.169793 0.226047 -0.130354 0.052691 0.077663 8.933375 6.671003 2.440477 0.066414 14.749011 0.223120 5.380111 -0.000029 30 O 1.908806 3.686437 3.609351 -0.706211 46.527943 0.64718345E+03 0.16240151E+05 10.172210 7.815399 0.188232 2.104493 0.995101 28.778237 76.420311 0.689664 0.353921 -1.147007 -0.011406 0.012135 0.033084 0.037039 0.047212 0.012529 -0.006959 -0.080950 0.082089 -0.077810 0.029244 0.048566 11.872856 10.718613 -2.887246 3.755817 7.419086 -2.551527 17.480869 -0.000007 31 O 3.485280 2.693820 4.715029 -0.708251 40.226694 0.66833233E+03 0.16904902E+05 9.216543 7.938960 0.143556 2.077013 0.994773 29.307893 78.117400 0.684731 0.353644 -1.147320 0.016493 -0.067875 -0.005135 0.070039 -0.014895 -0.002640 0.001742 0.023341 -0.359350 -0.119834 0.040970 0.078864 10.072411 12.155765 -3.198927 -0.173904 7.968338 0.124440 10.093131 0.000004 32 O 1.908806 3.698396 5.871009 -0.701671 47.010689 0.64747823E+03 0.16247165E+05 10.247959 7.821830 0.180905 2.103202 0.994835 28.730126 76.257424 0.688860 0.354342 -1.146823 -0.019020 0.022670 -0.032064 0.043633 0.045372 -0.011749 0.010555 -0.080048 0.083184 -0.076543 0.028653 0.047890 12.016072 10.790426 -2.955533 -3.915315 7.538726 2.799297 17.719063 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000209 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= 9106 The rms potential error without charges in kcal/mol is= 6.31188 The rms potential error with partial charges in kcal/mol is= 0.96217 The RRMSE value at monopole order= 0.15244 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97633 The RRMSE value at monopole order with cloud penetration is= 0.15468 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.10615 The RRMSE value at dipole order= 0.17525 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08895 The RRMSE value at dipole order with cloud penetration= 0.17252 ****************************************************** 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.