18 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.543400 0.000000 0.000000 }, { -0.100765 6.930368 0.000000 }, { -0.761981 -2.848845 7.163221 }] Gd 5.588635 5.209330 0.484664 2.112592 Gd 0.092019 -1.127807 6.678557 2.112591 P 1.326793 2.391664 7.019527 1.313886 P 4.353861 1.689859 0.143694 1.313884 H 1.689520 2.719829 5.714818 -0.098041 H 3.991134 1.361694 1.448403 -0.098038 C -0.086234 4.850541 3.588057 0.525086 C 5.766888 -0.769018 3.575164 0.525086 O 1.182681 6.423238 0.255727 -0.943225 O 3.296866 5.079407 0.750706 -0.804716 O 0.392982 1.184961 6.989871 -0.913493 O -0.002568 4.242947 2.494950 -0.602193 O 5.272415 -0.411696 2.488503 -0.589896 O 4.497973 -2.341715 6.907494 -0.943224 O 2.383788 -0.997884 6.412515 -0.804716 O 5.287672 2.896562 0.173350 -0.913493 O 5.683222 -0.161424 4.668271 -0.602193 O 0.408239 4.493219 4.674718 -0.589896 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 5.588635 5.209330 0.484664 2.112592 137.469515 0.32408816E+04 0.11229674E+06 17.785592 15.568933 1.660289 2.277664 0.997161 76.571723 183.956983 0.630255 0.280470 -1.317009 -0.022377 -0.020651 -0.020466 0.036689 0.016123 -0.030994 -0.025198 -0.034711 0.213691 -0.062801 -0.023409 0.086210 19.687263 22.416357 0.102949 -0.283012 21.992176 0.627985 14.653255 0.000044 2 Gd 0.092019 -1.127807 6.678557 2.112591 137.469665 0.32408860E+04 0.11229693E+06 17.785610 15.568947 1.660283 2.277662 0.997161 76.571737 183.957077 0.630255 0.280470 -1.317009 0.022377 0.020651 0.020466 0.036688 0.016122 -0.030995 -0.025198 -0.034710 0.213692 -0.062801 -0.023410 0.086211 19.687282 22.416369 0.102949 -0.283014 21.992210 0.627990 14.653268 0.000043 3 P 1.326793 2.391664 7.019527 1.313886 72.259051 0.12393983E+04 0.37412918E+05 13.666353 10.852045 0.329646 1.882342 0.999624 50.013220 156.691427 0.569445 0.356323 -1.119772 -0.050288 -0.020412 0.140000 0.150152 -0.000681 0.029845 0.016725 -0.209965 0.203776 -0.143207 0.055131 0.088076 15.417576 19.366932 0.378859 1.856019 16.266961 -0.503978 10.618835 0.000002 4 P 4.353861 1.689859 0.143694 1.313884 72.259040 0.12393982E+04 0.37412910E+05 13.666346 10.852041 0.329654 1.882345 0.999624 50.013190 156.691243 0.569446 0.356323 -1.119772 0.050288 0.020412 -0.140000 0.150152 -0.000682 0.029845 0.016725 -0.209964 0.203778 -0.143208 0.055131 0.088076 15.417567 19.366926 0.378858 1.856021 16.266954 -0.503973 10.618822 0.000004 5 H 1.689520 2.719829 5.714818 -0.098041 2.678216 0.27886304E+02 0.36024971E+03 2.741749 2.713591 -0.874274 2.281198 0.995717 5.315995 15.096291 0.478811 0.990214 -0.784876 0.012888 0.041632 -0.115916 0.123838 0.008867 -0.010788 0.002969 -0.010191 0.020738 -0.018375 0.005670 0.012706 2.749147 2.449716 0.008530 -0.183333 2.581088 -0.399949 3.216637 0.000009 6 H 3.991134 1.361694 1.448403 -0.098038 2.678189 0.27885949E+02 0.36024401E+03 2.741732 2.713576 -0.874265 2.281204 0.995717 5.315964 15.096185 0.478812 0.990215 -0.784876 -0.012887 -0.041631 0.115917 0.123839 0.008867 -0.010788 0.002969 -0.010190 0.020740 -0.018375 0.005669 0.012706 2.749130 2.449703 0.008530 -0.183331 2.581073 -0.399945 3.216616 0.000008 7 C -0.086234 4.850541 3.588057 0.525086 22.956852 0.25488398E+03 0.52664910E+04 7.185620 5.535564 0.227450 2.126183 0.999040 22.348639 61.099718 0.657529 0.450830 -1.038728 0.086757 -0.129326 -0.000925 0.155733 0.101165 -0.044937 -0.024439 0.121144 -0.289358 -0.106084 -0.069665 0.175749 8.000795 5.225868 -1.716572 1.439052 6.861306 0.477187 11.915210 0.000017 8 C 5.766888 -0.769018 3.575164 0.525086 22.956848 0.25488395E+03 0.52664900E+04 7.185618 5.535563 0.227452 2.126184 0.999040 22.348634 61.099690 0.657529 0.450830 -1.038728 -0.086757 0.129326 0.000925 0.155733 0.101165 -0.044937 -0.024439 0.121144 -0.289358 -0.106084 -0.069665 0.175749 8.000792 5.225867 -1.716572 1.439051 6.861304 0.477187 11.915205 0.000018 9 O 1.182681 6.423238 0.255727 -0.943225 55.459661 0.10081571E+04 0.28360232E+05 11.597162 9.867606 -0.231971 1.888288 0.998305 34.792062 98.926658 0.601171 0.362182 -1.136494 0.067068 -0.001512 0.050941 0.084235 -0.030864 0.027457 0.009485 0.014650 0.112891 -0.057099 0.006941 0.050158 12.858370 13.277764 -3.821521 -1.118023 17.030967 -0.790647 8.266380 0.000027 10 O 3.296866 5.079407 0.750706 -0.804716 44.917369 0.74781215E+03 0.19471462E+05 10.058358 8.485532 0.050059 2.035261 0.996406 30.838607 83.639457 0.651483 0.361075 -1.140358 -0.060421 -0.014011 0.125284 0.139797 -0.007808 0.003912 0.013032 -0.036147 -0.035112 -0.020803 -0.008331 0.029134 11.187481 17.834168 -0.441717 4.151741 7.544200 -0.087360 8.184074 0.000013 11 O 0.392982 1.184961 6.989871 -0.913493 63.514097 0.10517149E+04 0.29888915E+05 12.737352 10.121894 -0.360051 1.859256 0.997907 34.340878 98.023682 0.589980 0.365306 -1.134479 0.027852 -0.007627 0.005417 0.029381 0.029963 0.019283 -0.000825 0.042792 0.118399 -0.057531 0.008421 0.049110 14.675893 14.573476 5.681572 -0.109571 20.958802 2.332647 8.495402 0.000013 12 O -0.002568 4.242947 2.494950 -0.602193 36.209995 0.54169123E+03 0.13013135E+05 8.559539 7.151089 0.556042 2.208812 0.999012 28.155249 73.366843 0.720198 0.354017 -1.145909 0.052804 -0.038199 0.096357 0.116327 0.090938 -0.028379 0.030176 0.095781 0.082733 -0.127189 0.036819 0.090370 9.393934 5.661308 -0.356471 0.021749 7.332691 3.253612 15.187802 0.000011 13 O 5.272415 -0.411696 2.488503 -0.589896 38.661507 0.56368967E+03 0.13677229E+05 9.006975 7.334151 0.399409 2.166013 0.997912 28.018880 73.379415 0.705435 0.357842 -1.142819 -0.044389 0.058516 0.098263 0.122679 0.061011 0.020185 -0.042490 0.095288 0.048236 -0.103892 0.034516 0.069377 10.063767 7.025977 -1.331227 3.528014 7.076621 -2.332966 16.088702 0.000011 14 O 4.497973 -2.341715 6.907494 -0.943224 55.459599 0.10081558E+04 0.28360186E+05 11.597152 9.867600 -0.231969 1.888289 0.998305 34.792043 98.926578 0.601171 0.362182 -1.136494 -0.067068 0.001512 -0.050942 0.084235 -0.030864 0.027458 0.009485 0.014650 0.112892 -0.057099 0.006941 0.050159 12.858358 13.277753 -3.821516 -1.118020 17.030950 -0.790647 8.266372 0.000026 15 O 2.383788 -0.997884 6.412515 -0.804716 44.917290 0.74781066E+03 0.19471414E+05 10.058348 8.485525 0.050057 2.035261 0.996406 30.838575 83.639350 0.651483 0.361075 -1.140358 0.060421 0.014011 -0.125284 0.139797 -0.007808 0.003912 0.013032 -0.036147 -0.035112 -0.020803 -0.008331 0.029134 11.187468 17.834146 -0.441715 4.151734 7.544194 -0.087359 8.184063 0.000012 16 O 5.287672 2.896562 0.173350 -0.913493 63.514030 0.10517138E+04 0.29888873E+05 12.737343 10.121888 -0.360051 1.859256 0.997907 34.340862 98.023613 0.589980 0.365306 -1.134479 -0.027852 0.007627 -0.005418 0.029381 0.029963 0.019283 -0.000825 0.042792 0.118400 -0.057531 0.008421 0.049110 14.675880 14.573465 5.681564 -0.109569 20.958780 2.332647 8.495396 0.000014 17 O 5.683222 -0.161424 4.668271 -0.602193 36.209948 0.54169045E+03 0.13013111E+05 8.559529 7.151083 0.556044 2.208812 0.999012 28.155238 73.366790 0.720199 0.354017 -1.145909 -0.052804 0.038199 -0.096357 0.116327 0.090938 -0.028379 0.030176 0.095783 0.082733 -0.127189 0.036819 0.090370 9.393922 5.661303 -0.356471 0.021748 7.332685 3.253609 15.187779 0.000010 18 O 0.408239 4.493219 4.674718 -0.589896 38.661587 0.56369098E+03 0.13677270E+05 9.006990 7.334162 0.399402 2.166011 0.997912 28.018899 73.379506 0.705434 0.357842 -1.142819 0.044389 -0.058515 -0.098263 0.122679 0.061011 0.020185 -0.042490 0.095289 0.048237 -0.103893 0.034516 0.069377 10.063785 7.025987 -1.331230 3.528022 7.076633 -2.332972 16.088735 0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000293 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= 2675 The rms potential error without charges in kcal/mol is= 6.63378 The rms potential error with partial charges in kcal/mol is= 2.53743 The RRMSE value at monopole order= 0.38250 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.51527 The RRMSE value at monopole order with cloud penetration is= 0.37916 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.41180 The RRMSE value at dipole order= 0.21282 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.37793 The RRMSE value at dipole order with cloud penetration= 0.20771 ****************************************************** 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.