13 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.592000 0.000000 0.000000 }, { 1.891754 6.412998 0.000000 }, { -1.891709 -2.428247 5.935514 }] Dy 0.000000 0.000000 0.000000 2.051322 H 5.117900 0.921334 5.021445 0.009485 H 1.474159 4.298690 2.754078 0.009476 H 3.296003 0.278933 0.415486 -0.015780 C -0.659021 0.722392 5.565731 0.589268 C 7.251085 4.877777 2.776040 0.589235 C 3.296042 3.705420 5.519434 0.559996 O 1.374543 1.986498 0.022555 -0.655306 O 0.117334 1.671851 5.785939 -0.627573 O 4.399753 3.459063 5.014916 -0.613645 O 5.217471 -0.731301 1.847132 -0.655295 O 6.474738 4.722080 3.738187 -0.627537 O 2.192324 3.331749 5.100387 -0.613646 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 Dy 0.000000 0.000000 0.000000 2.051322 109.172103 0.22610787E+04 0.71370568E+05 15.070030 12.794964 2.283319 2.464113 0.999742 72.013397 163.377921 0.714676 0.271515 -1.332065 0.000007 0.002304 0.003438 0.004139 -0.143339 0.096216 0.090192 -0.031486 0.179044 -0.233366 0.113130 0.120236 17.344575 17.859789 4.879116 -3.275547 18.561897 -3.605169 15.612039 -0.000011 2 H 5.117900 0.921334 5.021445 0.009485 1.662631 0.13902572E+02 0.15563192E+03 2.243204 2.116317 -1.254765 2.227800 0.994426 4.353645 12.725939 0.452903 1.208085 -0.724176 -0.055977 0.017690 -0.040804 0.071494 -0.005382 0.004228 -0.000749 0.022581 -0.000192 -0.012479 -0.001382 0.013861 2.275472 2.635072 -0.265283 0.627849 2.049436 -0.085923 2.141907 0.000007 3 H 1.474159 4.298690 2.754078 0.009476 1.662546 0.13901617E+02 0.15561721E+03 2.243044 2.116180 -1.254464 2.227917 0.994422 4.353478 12.724926 0.452942 1.208011 -0.724193 0.055984 -0.044476 0.000913 0.071506 -0.005942 0.003380 0.003387 0.012460 -0.030534 -0.012475 -0.001376 0.013852 2.275305 2.634862 -0.681469 0.007797 2.188718 -0.028872 2.002334 0.000006 4 H 3.296003 0.278933 0.415486 -0.015780 2.078826 0.18053332E+02 0.21407159E+03 2.506743 2.335598 -1.542133 2.067143 0.993655 4.751362 13.936524 0.455863 1.133104 -0.741598 0.000002 0.036170 0.053875 0.064891 0.002474 -0.001661 0.004792 -0.014240 0.022086 -0.011555 0.000976 0.010578 2.559048 2.186214 -0.152324 0.102267 2.466278 0.682432 3.024652 0.000003 5 C -0.659021 0.722392 5.565731 0.589268 19.609229 0.21154500E+03 0.42295837E+04 6.632662 5.114786 0.088537 2.088977 0.999620 22.237670 62.542348 0.660584 0.463750 -1.017380 0.096586 -0.020876 0.032805 0.104119 -0.060715 -0.077874 0.042725 0.119760 0.259427 -0.129030 -0.026500 0.155530 7.401999 6.192518 1.121539 1.321403 11.234183 -0.222690 4.779297 0.000001 6 C 7.251085 4.877777 2.776040 0.589235 19.609903 0.21155375E+03 0.42298044E+04 6.632851 5.114931 0.088558 2.088973 0.999620 22.238135 62.544086 0.660566 0.463757 -1.017376 -0.096557 0.038259 -0.006920 0.104091 0.049090 0.085702 0.096903 -0.012675 -0.137963 -0.129031 -0.026503 0.155534 7.402217 6.192592 -0.798312 -1.538422 5.860964 -2.421069 10.153096 0.000002 7 C 3.296042 3.705420 5.519434 0.559996 20.422025 0.21650297E+03 0.43555181E+04 6.765003 5.134947 0.133359 2.087709 0.999488 22.875177 64.614743 0.666639 0.456709 -1.020889 -0.000000 -0.059189 -0.088178 0.106201 -0.020294 0.013612 -0.090108 -0.241277 0.093807 -0.138239 -0.029222 0.167461 7.622782 11.855372 -0.296589 0.199106 4.953591 1.351492 6.059382 -0.000003 8 O 1.374543 1.986498 0.022555 -0.655306 40.684849 0.59535958E+03 0.14670387E+05 9.360911 7.536250 0.522597 2.179113 0.999030 29.301477 77.781833 0.694834 0.357736 -1.140881 0.106307 0.103745 -0.038998 0.153575 -0.020201 -0.072188 0.008759 -0.088274 0.030830 -0.098636 0.028667 0.069969 10.614581 6.484628 -0.050246 0.218507 18.865333 -1.352785 6.493780 -0.000006 9 O 0.117334 1.671851 5.785939 -0.627573 41.259881 0.60000510E+03 0.14831263E+05 9.506509 7.621417 0.217807 2.089978 0.997658 29.074925 77.602696 0.682551 0.363034 -1.135342 0.009883 -0.129165 -0.027254 0.132378 0.032054 -0.082014 0.028645 -0.027320 0.007132 -0.104500 0.028269 0.076230 10.805219 9.634518 5.003607 0.451332 16.382379 1.316022 6.398761 -0.000008 10 O 4.399753 3.459063 5.014916 -0.613645 40.852518 0.58693472E+03 0.14429252E+05 9.458198 7.544966 0.296062 2.120286 0.997338 28.841644 76.783125 0.685009 0.363711 -1.134757 -0.111844 -0.029235 -0.044420 0.123842 -0.022277 -0.037180 -0.086857 0.014148 -0.097599 -0.114428 0.036089 0.078339 10.777347 18.099386 -1.693185 -2.595025 6.718991 0.162282 7.513664 -0.000006 11 O 5.217471 -0.731301 1.847132 -0.655295 40.683860 0.59534228E+03 0.14669845E+05 9.360728 7.536115 0.522648 2.179128 0.999031 29.301206 77.780656 0.694845 0.357733 -1.140883 -0.106311 -0.075392 0.081273 0.153595 0.059168 0.046034 -0.003836 -0.057531 0.123116 -0.098652 0.028685 0.069968 10.614362 6.484494 -0.221249 -0.036232 9.215476 -5.300357 16.143116 -0.000006 12 O 6.474738 4.722080 3.738187 -0.627537 41.258187 0.59997447E+03 0.14830312E+05 9.506233 7.621208 0.217774 2.089976 0.997659 29.074357 77.600583 0.682562 0.363033 -1.135344 -0.009862 0.023690 -0.129886 0.132396 0.088055 0.001365 0.016880 0.001397 0.093277 -0.104506 0.028276 0.076230 10.804891 9.634165 1.476811 -4.801742 6.907538 -2.560048 15.872971 -0.000008 13 O 2.192324 3.331749 5.100387 -0.613646 40.852825 0.58694014E+03 0.14429420E+05 9.458267 7.545017 0.296211 2.120337 0.997338 28.841598 76.783124 0.685004 0.363712 -1.134755 0.111849 -0.030050 -0.043883 0.123851 0.025971 0.034699 -0.076585 -0.010988 -0.172999 -0.114436 0.036089 0.078347 10.777431 18.099569 1.760687 2.549658 7.286051 0.394243 6.946673 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000034 The total net atomic charge of the unit cell is 0.000000 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= 5600 The rms potential error without charges in kcal/mol is= 9.23345 The rms potential error with partial charges in kcal/mol is= 1.93730 The RRMSE value at monopole order= 0.20981 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.92736 The RRMSE value at monopole order with cloud penetration is= 0.20874 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.29890 The RRMSE value at dipole order= 0.14067 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.28099 The RRMSE value at dipole order with cloud penetration= 0.13873 ****************************************************** 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.