13 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.547000 0.000000 0.000000 }, { 1.869319 6.363415 0.000000 }, { -1.869353 -2.394623 5.895651 }] Er 0.000000 0.000000 0.000000 2.040099 H 1.473516 4.260438 2.717895 0.008772 H 5.073439 0.914867 4.970034 0.008768 H 3.273498 0.277815 0.412696 -0.005687 C 7.204651 4.842945 2.762702 0.593386 C -0.657699 0.737177 5.526583 0.593389 C 3.273468 3.708439 5.508896 0.548317 O 5.178866 -0.721600 1.847107 -0.654331 O 6.436838 4.694992 3.720745 -0.629715 O 4.381673 3.450901 4.988310 -0.609480 O 1.368123 1.982882 0.026530 -0.654329 O 0.110107 1.680475 5.750028 -0.629710 O 2.165269 3.323033 5.074387 -0.609480 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 Er 0.000000 0.000000 0.000000 2.040099 101.615381 0.20517952E+04 0.63175449E+05 14.464626 12.269226 2.236449 2.471659 0.999797 68.574714 153.374575 0.723036 0.275126 -1.328417 0.000001 0.007101 0.010552 0.012719 -0.141400 0.095171 0.090418 -0.045760 0.192707 -0.233160 0.108064 0.125095 16.653635 17.127557 4.650134 -3.130313 17.818570 -3.451423 15.014778 0.000077 2 H 1.473516 4.260438 2.717895 0.008772 1.675669 0.14025112E+02 0.15727763E+03 2.250724 2.122308 -1.257543 2.225834 0.994392 4.364377 12.749652 0.453528 1.204320 -0.725068 0.055524 -0.044037 -0.002050 0.070897 -0.006284 0.003143 0.003264 0.011722 -0.029023 -0.011968 -0.001574 0.013543 2.282810 2.640817 -0.689227 -0.019330 2.197391 -0.006178 2.010221 0.000017 3 H 5.073439 0.914867 4.970034 0.008768 1.675611 0.14024562E+02 0.15727061E+03 2.250720 2.122305 -1.257418 2.225887 0.994396 4.364341 12.749696 0.453514 1.204363 -0.725058 -0.055525 0.014673 -0.041571 0.070897 -0.005275 0.004639 -0.000675 0.021420 0.000081 -0.011966 -0.001574 0.013540 2.282804 2.640809 -0.241452 0.645834 2.041030 -0.069683 2.166573 0.000016 4 H 3.273498 0.277815 0.412696 -0.005687 1.823039 0.15264944E+02 0.17425088E+03 2.335959 2.180199 -1.491927 2.111369 0.992838 4.501093 13.119751 0.459513 1.167692 -0.733179 -0.000000 0.035944 0.053396 0.064367 0.002465 -0.001660 0.004997 -0.016982 0.025107 -0.013296 0.001563 0.011732 2.382127 2.049051 -0.136761 0.092060 2.297131 0.619285 2.800197 0.000009 5 C 7.204651 4.842945 2.762702 0.593386 19.259003 0.20623009E+03 0.40988816E+04 6.552653 5.050209 0.085133 2.089998 0.999585 22.111286 62.086885 0.664500 0.463765 -1.016947 -0.096647 0.037169 -0.004999 0.103668 0.053200 0.085208 0.097557 -0.012604 -0.141602 -0.128702 -0.029965 0.158667 7.307308 6.118630 -0.830108 -1.543198 5.777327 -2.318282 10.025965 0.000011 6 C -0.657699 0.737177 5.526583 0.593389 19.259095 0.20623126E+03 0.40989199E+04 6.552725 5.050258 0.085113 2.089991 0.999585 22.111435 62.087871 0.664488 0.463771 -1.016942 0.096647 -0.018622 0.032556 0.103670 -0.058919 -0.081349 0.043035 0.121620 0.261017 -0.128700 -0.029956 0.158657 7.307393 6.118667 1.117391 1.349814 11.041029 -0.180401 4.762484 0.000013 7 C 3.273468 3.708439 5.508896 0.548317 20.313038 0.21773426E+03 0.43863518E+04 6.754559 5.153737 0.138294 2.088384 0.999534 22.938305 64.830566 0.664631 0.457456 -1.020507 0.000001 -0.056178 -0.083462 0.100607 -0.021166 0.014250 -0.087127 -0.246911 0.105353 -0.143130 -0.023533 0.166663 7.601451 11.771392 -0.318407 0.214348 4.968210 1.349859 6.064752 0.000015 8 O 5.178866 -0.721600 1.847107 -0.654331 40.224230 0.58521598E+03 0.14360679E+05 9.284793 7.469168 0.535070 2.184912 0.998994 29.182109 77.340558 0.698213 0.357486 -1.140916 -0.108039 -0.076665 0.083297 0.156487 0.058362 0.049360 -0.001540 -0.053754 0.113671 -0.096986 0.024218 0.072768 10.526073 6.418052 -0.275808 0.034971 9.124223 -5.246870 16.035944 0.000010 9 O 6.436838 4.694992 3.720745 -0.629715 41.412232 0.59719705E+03 0.14747061E+05 9.528072 7.604533 0.203418 2.085294 0.997739 29.050582 77.541976 0.683061 0.363127 -1.135077 -0.010301 0.023493 -0.132371 0.134834 0.087412 0.004800 0.019215 0.002861 0.080228 -0.101637 0.022114 0.079523 10.849890 9.580905 1.465866 -4.820187 6.910157 -2.582682 16.058606 0.000008 10 O 4.381673 3.450901 4.988310 -0.609480 40.661651 0.58849588E+03 0.14465693E+05 9.416782 7.539716 0.306515 2.123813 0.997510 28.776662 76.405560 0.687880 0.362241 -1.136812 -0.115083 -0.030110 -0.045597 0.127396 -0.025217 -0.043864 -0.083625 0.021320 -0.093712 -0.116261 0.041974 0.074287 10.719349 17.941720 -1.691757 -2.596642 6.709904 0.151026 7.506422 0.000016 11 O 1.368123 1.982882 0.026530 -0.654329 40.224655 0.58522261E+03 0.14360894E+05 9.284905 7.469243 0.535058 2.184913 0.998994 29.182068 77.340794 0.698204 0.357490 -1.140913 0.108033 0.106016 -0.039690 0.156480 -0.023761 -0.072645 0.009331 -0.080549 0.033280 -0.096986 0.024232 0.072754 10.526213 6.418116 -0.136188 0.242377 18.716100 -1.351084 6.444424 0.000009 12 O 0.110107 1.680475 5.750028 -0.629710 41.412303 0.59719661E+03 0.14747060E+05 9.528128 7.604561 0.203319 2.085269 0.997738 29.050447 77.541853 0.683055 0.363130 -1.135073 0.010295 -0.131471 -0.028047 0.134824 0.028447 -0.082791 0.028260 -0.019397 0.013457 -0.101635 0.022111 0.079524 10.849963 9.580924 5.017513 0.455782 16.564180 1.338406 6.404786 0.000007 13 O 2.165269 3.323033 5.074387 -0.609480 40.661172 0.58848694E+03 0.14465412E+05 9.416684 7.539638 0.306530 2.123817 0.997509 28.776581 76.405070 0.687886 0.362239 -1.136815 0.115083 -0.030918 -0.045052 0.127396 0.031150 0.039877 -0.072561 -0.005930 -0.175388 -0.116257 0.041971 0.074286 10.719234 17.941494 1.769155 2.544558 7.288246 0.385963 6.927962 0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000224 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= 5167 The rms potential error without charges in kcal/mol is= 8.99669 The rms potential error with partial charges in kcal/mol is= 1.92694 The RRMSE value at monopole order= 0.21418 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.91631 The RRMSE value at monopole order with cloud penetration is= 0.21300 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.31224 The RRMSE value at dipole order= 0.14586 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.29334 The RRMSE value at dipole order with cloud penetration= 0.14376 ****************************************************** 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.