18 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.440000 0.000000 0.000000 }, { -0.130692 6.831350 0.000000 }, { -0.769846 -2.847216 7.085317 }] Er 5.490927 5.139032 0.484636 2.144288 Er 0.048535 -1.154898 6.600681 2.144289 P 1.274949 2.319123 6.937942 1.333491 P 4.264513 1.665011 0.147375 1.333494 H 1.624234 2.649796 5.652666 -0.098861 H 3.915228 1.334338 1.432651 -0.098861 C -0.141523 4.741742 3.547618 0.534472 C 5.680985 -0.757608 3.537699 0.534471 O 1.123920 6.331437 0.252946 -0.962833 O 3.253974 5.022607 0.747501 -0.812976 O 0.342624 1.112880 6.918812 -0.928283 O -0.037301 4.154031 2.455062 -0.610771 O 5.219543 -0.408742 2.453645 -0.598528 O 4.415542 -2.347303 6.832371 -0.962834 O 2.285488 -1.038473 6.337816 -0.812979 O 5.196838 2.871254 0.166505 -0.928281 O 5.576763 -0.169897 4.630255 -0.610771 O 0.319919 4.392876 4.631672 -0.598528 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 5.490927 5.139032 0.484636 2.144288 92.151476 0.19330065E+04 0.58392146E+05 13.298133 11.723678 2.256709 2.520884 0.999965 65.443242 143.010843 0.760430 0.266640 -1.344479 -0.017834 -0.018320 -0.035585 0.043818 0.010011 -0.028143 -0.018475 -0.035279 0.213817 -0.060225 -0.021213 0.081438 14.648025 16.644558 0.076886 -0.248373 16.081468 0.414104 11.218048 -0.000004 2 Er 0.048535 -1.154898 6.600681 2.144289 92.151310 0.19330025E+04 0.58391991E+05 13.298112 11.723661 2.256712 2.520885 0.999965 65.443252 143.010799 0.760431 0.266640 -1.344479 0.017835 0.018319 0.035585 0.043818 0.010010 -0.028143 -0.018477 -0.035276 0.213816 -0.060223 -0.021215 0.081438 14.647999 16.644523 0.076885 -0.248369 16.081441 0.414096 11.218032 -0.000003 3 P 1.274949 2.319123 6.937942 1.333491 70.928133 0.12075655E+04 0.36274451E+05 13.544133 10.742764 0.275995 1.869056 0.999558 49.800283 156.470776 0.568936 0.358387 -1.116343 -0.049496 -0.018828 0.140532 0.150178 -0.000920 0.030484 0.018349 -0.219908 0.227298 -0.151969 0.057513 0.094455 15.278697 19.229093 0.491280 1.866555 16.038450 -0.518826 10.568548 -0.000014 4 P 4.264513 1.665011 0.147375 1.333494 70.928031 0.12075635E+04 0.36274381E+05 13.544125 10.742758 0.275987 1.869054 0.999558 49.800254 156.470724 0.568936 0.358388 -1.116343 0.049495 0.018827 -0.140532 0.150178 -0.000920 0.030486 0.018349 -0.219911 0.227292 -0.151970 0.057514 0.094456 15.278687 19.229062 0.491281 1.866544 16.038438 -0.518837 10.568560 -0.000016 5 H 1.624234 2.649796 5.652666 -0.098861 2.612871 0.27052628E+02 0.34767768E+03 2.725174 2.696118 -0.911756 2.274341 0.995346 5.281428 15.078020 0.472976 1.007627 -0.779576 0.011016 0.042394 -0.115370 0.123406 0.009992 -0.011927 0.003496 -0.011517 0.025018 -0.020766 0.006357 0.014409 2.732245 2.432929 0.009468 -0.175670 2.568934 -0.402402 3.194872 0.000036 6 H 3.915228 1.334338 1.432651 -0.098861 2.612915 0.27053234E+02 0.34768757E+03 2.725209 2.696151 -0.911786 2.274327 0.995346 5.281477 15.078227 0.472972 1.007629 -0.779575 -0.011015 -0.042394 0.115370 0.123405 0.009993 -0.011925 0.003497 -0.011517 0.025017 -0.020766 0.006358 0.014408 2.732280 2.432958 0.009468 -0.175674 2.568967 -0.402411 3.194917 0.000034 7 C -0.141523 4.741742 3.547618 0.534472 22.391729 0.24384222E+03 0.49893777E+04 7.081975 5.425895 0.190728 2.119008 0.998921 22.107771 60.403864 0.661155 0.452757 -1.036267 0.083563 -0.134147 0.001321 0.158050 0.100253 -0.040880 -0.023924 0.133513 -0.304385 -0.109523 -0.069637 0.179160 7.901353 5.020686 -1.636381 1.321050 6.765460 0.444038 11.917912 0.000010 8 C 5.680985 -0.757608 3.537699 0.534471 22.391767 0.24384266E+03 0.49893898E+04 7.081987 5.425903 0.190723 2.119006 0.998921 22.107803 60.404009 0.661154 0.452757 -1.036267 -0.083562 0.134146 -0.001321 0.158049 0.100254 -0.040880 -0.023925 0.133512 -0.304385 -0.109523 -0.069637 0.179161 7.901367 5.020693 -1.636383 1.321052 6.765470 0.444039 11.917938 0.000016 9 O 1.123920 6.331437 0.252946 -0.962833 57.160887 0.10416969E+04 0.29554728E+05 11.849340 10.051026 -0.246365 1.877522 0.998653 35.271301 100.832158 0.593622 0.363673 -1.134933 0.068867 -0.000010 0.052807 0.086782 -0.030533 0.031495 0.009177 0.026921 0.128354 -0.061105 0.002946 0.058159 13.160969 13.826057 -3.909708 -1.215471 17.204778 -0.838295 8.452073 0.000001 10 O 3.253974 5.022607 0.747501 -0.812976 45.854834 0.76291047E+03 0.19964188E+05 10.207245 8.586058 0.127329 2.051871 0.995939 30.970375 84.208265 0.645926 0.362364 -1.139337 -0.066418 -0.011627 0.129824 0.146290 -0.006439 0.002897 0.013715 -0.047249 -0.026573 -0.022260 -0.010854 0.033114 11.371867 18.148367 -0.362808 4.299237 7.674085 -0.040908 8.293149 -0.000003 11 O 0.342624 1.112880 6.918812 -0.928283 65.655156 0.10855084E+04 0.31103182E+05 13.037486 10.306687 -0.384829 1.846333 0.998085 34.756090 99.710516 0.582503 0.366975 -1.132859 0.023800 -0.007698 0.004533 0.025422 0.033584 0.019330 -0.003541 0.052982 0.132208 -0.066068 0.013067 0.053001 15.055815 14.987931 5.909518 -0.133641 21.449742 2.432847 8.729771 0.000007 12 O -0.037301 4.154031 2.455062 -0.610771 37.201971 0.55285966E+03 0.13355068E+05 8.733787 7.243326 0.534519 2.199206 0.998989 28.334394 74.141282 0.712496 0.355871 -1.143925 0.053437 -0.040802 0.100602 0.121001 0.092159 -0.028280 0.030576 0.106614 0.077348 -0.129974 0.035017 0.094957 9.621770 5.730583 -0.385559 -0.064787 7.428231 3.320839 15.706496 -0.000005 13 O 5.219543 -0.408742 2.453645 -0.598528 39.479948 0.56902740E+03 0.13847777E+05 9.150405 7.387641 0.369398 2.155032 0.997987 28.122276 73.907046 0.699761 0.359675 -1.140663 -0.048201 0.059425 0.100417 0.126246 0.064084 0.014900 -0.038507 0.104072 0.028064 -0.102403 0.024366 0.078037 10.263777 6.982670 -1.322125 3.497238 7.189587 -2.426422 16.619072 0.000002 14 O 4.415542 -2.347303 6.832371 -0.962834 57.160848 0.10416961E+04 0.29554699E+05 11.849331 10.051018 -0.246356 1.877524 0.998653 35.271303 100.832129 0.593622 0.363672 -1.134934 -0.068867 0.000011 -0.052807 0.086783 -0.030532 0.031497 0.009176 0.026921 0.128359 -0.061105 0.002943 0.058162 13.160958 13.826041 -3.909705 -1.215475 17.204760 -0.838291 8.452073 0.000001 15 O 2.285488 -1.038473 6.337816 -0.812979 45.854729 0.76290854E+03 0.19964124E+05 10.207228 8.586046 0.127336 2.051873 0.995939 30.970343 84.208133 0.645926 0.362364 -1.139337 0.066418 0.011628 -0.129826 0.146292 -0.006440 0.002898 0.013715 -0.047252 -0.026569 -0.022262 -0.010853 0.033114 11.371846 18.148323 -0.362810 4.299231 7.674072 -0.040911 8.293143 0.000003 16 O 5.196838 2.871254 0.166505 -0.928281 65.655103 0.10855074E+04 0.31103145E+05 13.037480 10.306683 -0.384832 1.846332 0.998085 34.756069 99.710447 0.582503 0.366975 -1.132859 -0.023801 0.007698 -0.004532 0.025422 0.033583 0.019330 -0.003541 0.052982 0.132208 -0.066067 0.013066 0.053001 15.055808 14.987921 5.909517 -0.133648 21.449738 2.432836 8.729766 0.000004 17 O 5.576763 -0.169897 4.630255 -0.610771 37.202028 0.55286033E+03 0.13355089E+05 8.733800 7.243333 0.534510 2.199203 0.998989 28.334397 74.141324 0.712495 0.355871 -1.143925 -0.053436 0.040803 -0.100602 0.121000 0.092160 -0.028280 0.030575 0.106613 0.077348 -0.129974 0.035017 0.094958 9.621788 5.730590 -0.385558 -0.064785 7.428237 3.320844 15.706537 -0.000004 18 O 0.319919 4.392876 4.631672 -0.598528 39.479676 0.56902278E+03 0.13847634E+05 9.150358 7.387608 0.369410 2.155037 0.997987 28.122188 73.906694 0.699763 0.359674 -1.140663 0.048202 -0.059424 -0.100417 0.126247 0.064083 0.014900 -0.038507 0.104076 0.028059 -0.102403 0.024364 0.078038 10.263721 6.982638 -1.322116 3.497216 7.189551 -2.426408 16.618975 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000073 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= 1759 The rms potential error without charges in kcal/mol is= 6.10876 The rms potential error with partial charges in kcal/mol is= 2.69751 The RRMSE value at monopole order= 0.44158 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.67141 The RRMSE value at monopole order with cloud penetration is= 0.43731 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.53492 The RRMSE value at dipole order= 0.25126 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.49817 The RRMSE value at dipole order with cloud penetration= 0.24525 ****************************************************** 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.