16 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.793100 0.000000 0.000000 }, { 0.000000 7.894100 0.000000 }, { 0.000000 -3.947067 7.563541 }] Gd 2.396550 3.947040 4.429512 2.064989 Gd 2.396550 -0.000007 3.134029 2.063574 C 0.000000 1.517238 3.402081 0.915582 C 0.000000 5.464287 4.161460 0.911262 C 2.396550 7.077850 0.000000 0.540512 C 2.396550 0.723889 0.000000 0.524454 O 3.663846 2.002725 3.718237 -0.773209 O 1.129254 -1.944325 3.845304 -0.771440 O 3.663846 -1.944325 3.845304 -0.771440 O 1.129254 2.002725 3.718237 -0.773209 O 2.396550 6.535523 1.126968 -0.601840 O 2.396550 1.311997 1.108815 -0.595848 O 2.396550 2.588461 6.436573 -0.600736 O 2.396550 -2.635065 6.454726 -0.595951 O 0.000000 0.411276 2.731951 -0.769401 O 0.000000 4.358322 4.831590 -0.767300 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 Gd 2.396550 3.947040 4.429512 2.064989 139.150637 0.33428459E+04 0.11659867E+06 17.871319 15.796241 1.809644 2.316276 0.996683 77.291415 185.615834 0.627345 0.279913 -1.319151 0.000000 -0.028177 -0.020749 0.034992 -0.000001 -0.000000 0.005298 -0.000882 0.159645 -0.027049 -0.026519 0.053567 19.710790 23.066331 -0.000000 -0.000000 20.218814 2.054301 15.847224 0.000022 2 Gd 2.396550 -0.000007 3.134029 2.063574 139.469650 0.33523712E+04 0.11702024E+06 17.901694 15.821378 1.812407 2.316182 0.996702 77.359686 185.882503 0.626656 0.280006 -1.318972 -0.000000 -0.024596 0.020960 0.032316 -0.000000 0.000000 -0.004525 -0.001477 0.160827 -0.027543 -0.026322 0.053865 19.746080 23.117509 0.000000 0.000000 20.248986 -2.055855 15.871745 0.000021 3 C 0.000000 1.517238 3.402081 0.915582 17.535706 0.17425961E+03 0.33418979E+04 6.407542 4.824088 0.038127 2.098322 0.999849 20.013046 56.363119 0.637741 0.500801 -0.991254 0.000000 0.038763 -0.012095 0.040606 -0.000000 0.000000 -0.063865 -0.077546 0.297628 -0.088378 -0.040108 0.128486 7.299007 10.216729 0.000000 0.000000 6.981822 1.958274 4.698469 0.000018 4 C 0.000000 5.464287 4.161460 0.911262 17.590486 0.17487308E+03 0.33562503E+04 6.416983 4.830098 0.027273 2.093974 0.999897 20.048874 56.466001 0.637903 0.500288 -0.991614 -0.000000 0.039982 0.012050 0.041759 0.000000 0.000000 0.065036 -0.075866 0.300360 -0.087993 -0.041908 0.129901 7.310314 10.232887 0.000000 -0.000000 6.993288 -1.962424 4.704765 0.000018 5 C 2.396550 7.077850 0.000000 0.540512 22.384931 0.25755602E+03 0.53376093E+04 7.105581 5.606261 0.206508 2.125569 0.999222 22.208226 60.881553 0.645840 0.457621 -1.034462 0.000000 -0.155977 0.000494 0.155978 0.000000 -0.000000 -0.000021 0.252592 -0.304142 -0.101381 -0.075606 0.176986 7.806419 3.925213 0.000000 -0.000000 7.328461 0.000343 12.165582 0.000025 6 C 2.396550 0.723889 0.000000 0.524454 22.260027 0.26216715E+03 0.54532742E+04 7.061244 5.633099 0.247719 2.134324 0.999436 22.368217 61.284593 0.648753 0.453887 -1.037354 -0.000000 0.157469 0.000477 0.157470 0.000000 0.000000 -0.000406 0.252092 -0.305940 -0.101986 -0.075050 0.177036 7.717483 3.938548 0.000000 -0.000000 7.258275 -0.000343 11.955624 0.000029 7 O 3.663846 2.002725 3.718237 -0.773209 51.990576 0.74190296E+03 0.19317426E+05 11.038971 8.444066 0.079179 2.036243 0.996006 30.726424 83.874009 0.652704 0.360402 -1.138639 0.050928 0.023341 0.004348 0.056190 -0.012632 -0.008171 -0.045126 0.099634 0.140039 -0.090072 0.027892 0.062181 12.906244 19.362180 -3.824818 -2.477005 11.460238 3.016192 7.896314 0.000021 8 O 1.129254 -1.944325 3.845304 -0.771440 51.905068 0.74037537E+03 0.19267717E+05 11.027781 8.436146 0.075431 2.035488 0.996062 30.695821 83.768837 0.652920 0.360469 -1.138587 -0.051348 0.023435 -0.004296 0.056606 0.013095 -0.008644 0.044278 0.100268 0.138280 -0.089786 0.028538 0.061248 12.892349 19.340078 3.821882 -2.475017 11.448050 -3.012406 7.888920 0.000021 9 O 3.663846 -1.944325 3.845304 -0.771440 51.905071 0.74037543E+03 0.19267719E+05 11.027781 8.436147 0.075430 2.035488 0.996062 30.695822 83.768842 0.652920 0.360469 -1.138587 0.051348 0.023435 -0.004296 0.056606 -0.013095 0.008644 0.044278 0.100268 0.138280 -0.089786 0.028538 0.061248 12.892350 19.340079 -3.821882 2.475017 11.448051 -3.012407 7.888920 0.000021 10 O 1.129254 2.002725 3.718237 -0.773209 51.990569 0.74190284E+03 0.19317422E+05 11.038970 8.444065 0.079180 2.036244 0.996006 30.726423 83.874000 0.652705 0.360402 -1.138639 -0.050928 0.023341 0.004348 0.056191 0.012631 0.008171 -0.045126 0.099634 0.140039 -0.090072 0.027892 0.062181 12.906242 19.362177 3.824817 2.477005 11.460236 3.016192 7.896313 0.000021 11 O 2.396550 6.535523 1.126968 -0.601840 34.555852 0.51253938E+03 0.12151674E+05 8.286278 6.939247 0.527942 2.200204 0.998894 28.042561 72.749167 0.733278 0.352313 -1.146540 -0.000000 -0.051133 -0.098344 0.110843 -0.000000 -0.000000 -0.027677 0.212932 0.104474 -0.128567 0.039513 0.089054 9.087386 5.312770 -0.000000 0.000000 7.134165 -2.841090 14.815223 0.000007 12 O 2.396550 1.311997 1.108815 -0.595848 34.273606 0.52398295E+03 0.12494830E+05 8.267828 7.038265 0.446098 2.176062 0.998709 28.056583 73.054395 0.724515 0.354524 -1.144466 0.000000 0.058334 -0.099428 0.115277 0.000000 -0.000000 0.038777 0.211931 0.064094 -0.126796 0.031513 0.095283 8.979887 5.553320 0.000000 0.000000 6.599901 2.504443 14.786439 0.000014 13 O 2.396550 2.588461 6.436573 -0.600736 34.513021 0.51170675E+03 0.12127000E+05 8.280198 6.934059 0.533182 2.202057 0.998959 28.021064 72.678548 0.733481 0.352359 -1.146503 -0.000000 -0.050133 0.099983 0.111848 0.000000 0.000000 0.028696 0.211639 0.106945 -0.128656 0.040660 0.087995 9.080833 5.309120 -0.000000 -0.000000 7.128900 2.839744 14.804478 0.000004 14 O 2.396550 -2.635065 6.454726 -0.595951 34.275143 0.52399261E+03 0.12494832E+05 8.266956 7.037340 0.446101 2.175851 0.998726 28.061590 73.061291 0.724732 0.354424 -1.144573 -0.000000 0.058271 0.100039 0.115773 -0.000000 0.000000 -0.039568 0.211879 0.063616 -0.127099 0.031762 0.095337 8.979043 5.552566 0.000000 -0.000000 6.599348 -2.504678 14.785214 0.000013 15 O 0.000000 0.411276 2.731951 -0.769401 43.291474 0.74717835E+03 0.19447728E+05 9.693945 8.412578 0.063429 2.031693 0.996863 30.773423 83.403621 0.662516 0.355194 -1.145232 0.000000 -0.008429 -0.086260 0.086671 -0.000000 0.000000 0.007281 -0.232714 0.175910 -0.145675 0.056879 0.088797 10.516789 10.558419 -0.000000 -0.000000 12.724250 3.092788 8.267699 0.000032 16 O 0.000000 4.358322 4.831590 -0.767300 43.193777 0.74502937E+03 0.19376911E+05 9.677695 8.399129 0.164631 2.058351 0.996462 30.741383 83.271820 0.663237 0.355080 -1.145378 0.000000 -0.005938 0.084711 0.084919 0.000000 0.000000 -0.009389 -0.234547 0.177067 -0.146785 0.056227 0.090557 10.498402 10.532790 -0.000000 0.000000 12.706405 -3.088815 8.256011 0.000032 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000319 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= 5005 The rms potential error without charges in kcal/mol is= 6.54946 The rms potential error with partial charges in kcal/mol is= 1.50684 The RRMSE value at monopole order= 0.23007 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.51937 The RRMSE value at monopole order with cloud penetration is= 0.23198 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.19896 The RRMSE value at dipole order= 0.18306 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.18071 The RRMSE value at dipole order with cloud penetration= 0.18028 ****************************************************** 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.