16 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.326200 0.000000 0.000000 }, { -2.195698 5.892719 0.000000 }, { -2.104152 -1.947261 7.576522 }] Cd -1.097849 2.946359 0.000000 1.072894 H -0.314469 2.463826 3.191231 0.164004 H 4.127531 -0.780375 3.776896 0.174337 C -0.436996 3.281270 4.999747 0.202117 C 0.685031 2.558573 5.677088 0.506011 C -0.810744 3.070016 3.728406 -0.310111 C -1.952854 3.746410 3.162440 0.463768 C -2.625244 4.636275 4.067835 -0.285409 C 0.023647 -1.091962 5.328568 0.188582 C -0.630287 -0.197497 6.358217 0.555713 O -1.083977 4.160709 5.810435 -0.106295 O 0.962099 2.857856 6.874178 -0.554368 O 1.245552 1.656325 5.030811 -0.541018 O 2.994472 3.561102 1.987322 -0.459581 O 0.007045 0.045075 7.404535 -0.561453 O -1.774233 0.187784 6.049095 -0.509193 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 Cd -1.097849 2.946359 0.000000 1.072894 129.778124 0.34908225E+04 0.12565166E+06 19.528254 18.378060 0.879176 2.017181 0.999147 73.291712 191.266551 0.468989 0.362830 -1.211056 -0.038966 -0.023413 0.003787 0.045616 0.027979 0.042128 -0.002705 -0.068236 -0.128017 -0.075108 0.008165 0.066944 20.477069 23.174614 -2.315977 -2.231533 16.791078 0.811468 21.465515 0.000002 2 H -0.314469 2.463826 3.191231 0.164004 1.008467 0.76868063E+01 0.75336505E+02 1.713997 1.664514 -1.300303 2.288688 0.995601 3.485505 10.017685 0.462366 1.351637 -0.693522 0.017121 -0.023916 -0.015975 0.033471 -0.002921 -0.006137 0.009626 -0.003207 -0.009144 -0.011181 -0.001801 0.012982 1.712846 1.660451 -0.269152 -0.179516 1.725002 0.255650 1.753085 -0.000004 3 H 4.127531 -0.780375 3.776896 0.174337 0.939208 0.69724356E+01 0.66482744E+02 1.628736 1.582930 -1.000919 2.445345 0.998436 3.212692 9.015932 0.476663 1.347629 -0.696189 -0.027720 0.019957 -0.014521 0.037115 -0.012727 0.007178 -0.002834 0.003466 -0.001319 -0.013243 -0.003028 0.016272 1.633626 1.856151 -0.283445 0.143066 1.584464 -0.066200 1.460264 -0.000005 4 C -0.436996 3.281270 4.999747 0.202117 31.604217 0.38927934E+03 0.89226523E+04 9.000449 6.827645 -0.093916 1.999261 0.999365 25.726955 73.566307 0.595061 0.449068 -1.041965 -0.062861 0.052713 0.023692 0.085390 0.012961 -0.036737 0.018637 -0.044750 -0.055867 -0.058308 0.020447 0.037861 10.414578 11.825827 -4.748531 2.927534 9.201176 -0.238078 10.216730 -0.000007 5 C 0.685031 2.558573 5.677088 0.506011 22.360565 0.28044403E+03 0.60022076E+04 7.365104 5.969457 -0.223602 1.965597 0.998769 24.067752 69.487281 0.600602 0.476491 -1.012934 0.040902 -0.024729 0.037098 0.060504 0.074950 -0.041822 -0.018921 -0.001314 -0.072768 -0.070569 -0.031283 0.101852 8.177187 8.638691 -3.038321 2.039845 8.067434 -0.252280 7.825437 -0.000012 6 C -0.810744 3.070016 3.728406 -0.310111 34.843101 0.51545422E+03 0.12643081E+05 9.196596 7.558890 0.026647 1.971163 0.999552 31.462251 92.333476 0.600739 0.415678 -1.064863 -0.006190 -0.030992 -0.017950 0.036346 0.047763 -0.030507 -0.008442 -0.047988 -0.141226 -0.064349 -0.016971 0.081321 9.912336 10.280611 -2.791362 3.241114 7.282956 0.068644 12.173441 -0.000005 7 C -1.952854 3.746410 3.162440 0.463768 26.087591 0.28421548E+03 0.60243545E+04 7.893763 5.844315 -0.068057 2.030756 0.998607 22.638433 62.337840 0.641199 0.450662 -1.040602 -0.030824 -0.009388 -0.032955 0.046089 0.035936 -0.010188 -0.032087 -0.034330 -0.167468 -0.065163 -0.010683 0.075847 9.099902 7.570557 -1.858501 1.700713 6.294089 1.825525 13.435060 -0.000004 8 C -2.625244 4.636275 4.067835 -0.285409 33.853110 0.50199425E+03 0.12236608E+05 9.092875 7.512995 -0.036988 1.962017 0.997844 30.820180 90.285341 0.595916 0.421656 -1.060647 -0.018786 0.012045 -0.032738 0.039621 0.029859 -0.002128 -0.037558 -0.026106 -0.066302 -0.047405 -0.010326 0.057731 9.850379 8.582163 -2.271260 -0.068128 8.390206 3.207480 12.578768 -0.000011 9 C 0.023647 -1.091962 5.328568 0.188582 32.056450 0.40631847E+03 0.94137630E+04 9.079644 6.969442 -0.193912 1.960163 0.999272 26.180946 75.274818 0.589724 0.448292 -1.042385 0.070316 -0.048197 -0.008393 0.085661 0.009092 0.004330 -0.038939 0.031890 -0.118756 -0.063160 0.024144 0.039016 10.477536 10.347133 -3.957001 -0.420358 10.056241 3.495998 11.029233 -0.000007 10 C -0.630287 -0.197497 6.358217 0.555713 23.382838 0.26647524E+03 0.56401344E+04 7.608213 5.858279 -0.305407 1.945654 0.998852 23.585038 68.081029 0.599182 0.482964 -1.007862 -0.043910 0.038282 0.045241 0.073759 0.054571 -0.009158 -0.082238 -0.100587 -0.030390 -0.085382 -0.040758 0.126140 8.604264 10.316642 -1.788516 0.567907 7.349118 2.547493 8.147034 -0.000008 11 O -1.083977 4.160709 5.810435 -0.106295 27.118653 0.35805601E+03 0.78281811E+04 7.359077 5.980411 -0.161864 2.075814 0.997558 22.586638 57.875625 0.747918 0.374578 -1.119413 -0.039527 -0.020572 -0.135655 0.142786 -0.075506 -0.021103 0.007569 0.019992 -0.174518 -0.064589 -0.043289 0.107879 8.239271 10.216448 -4.546153 -0.303943 8.957717 1.139865 5.543649 0.000000 12 O 0.962099 2.857856 6.874178 -0.554368 34.155875 0.60280033E+03 0.14949615E+05 8.395932 7.694788 0.209603 2.101897 0.996491 28.613678 77.033940 0.670500 0.368342 -1.128814 -0.015016 -0.001982 -0.021879 0.026611 0.059040 0.020860 -0.004672 -0.016408 0.152244 -0.087553 0.029906 0.057647 8.702143 7.051136 -0.199846 2.272357 7.680500 -0.272817 11.374793 -0.000005 13 O 1.245552 1.656325 5.030811 -0.541018 31.561578 0.54106367E+03 0.13038099E+05 7.909610 7.254191 0.429530 2.185030 0.995893 27.751508 73.226656 0.696914 0.364721 -1.133585 0.008760 0.009735 0.004482 0.013842 0.000088 -0.070734 0.019621 -0.027642 -0.154695 -0.099315 0.036394 0.062921 8.299308 8.230418 -2.558781 -0.865069 10.444004 0.985513 6.223502 -0.000016 14 O 2.994472 3.561102 1.987322 -0.459581 36.644225 0.45825710E+03 0.10532011E+05 8.697518 6.544631 0.736413 2.309628 0.998519 25.865089 65.396393 0.760347 0.350504 -1.151597 -0.014369 0.003643 0.055133 0.057091 0.078136 0.002774 -0.003433 -0.070178 0.187870 -0.117063 0.054122 0.062941 10.301339 6.231133 0.383811 2.255654 5.673602 2.162350 18.999282 0.000001 15 O 0.007045 0.045075 7.404535 -0.561453 37.127077 0.58410378E+03 0.14385814E+05 8.893025 7.567083 0.112101 2.063968 0.997780 28.734663 77.329223 0.676493 0.367619 -1.128306 -0.018047 -0.016105 -0.000049 0.024188 0.079132 0.054366 -0.045835 -0.062812 0.074699 -0.129946 0.054713 0.075233 9.617042 9.620557 1.963497 3.476186 7.443355 2.516648 11.787214 0.000007 16 O -1.774233 0.187784 6.049095 -0.509193 39.588529 0.60165312E+03 0.14896347E+05 9.317164 7.695875 0.093622 2.085234 0.994943 27.704510 74.235492 0.670149 0.369148 -1.129538 0.026413 -0.004934 -0.022055 0.034762 -0.001137 0.002207 -0.042300 0.045229 -0.059986 -0.058774 0.025402 0.033372 10.428013 16.637494 -3.633570 -0.357670 8.404565 0.499558 6.241979 -0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000085 The total net atomic charge of the unit cell is -0.000002 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= 700 The rms potential error without charges in kcal/mol is= 3.48299 The rms potential error with partial charges in kcal/mol is= 1.60777 The RRMSE value at monopole order= 0.46161 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.61301 The RRMSE value at monopole order with cloud penetration is= 0.46311 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85995 The RRMSE value at dipole order= 0.24690 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.85526 The RRMSE value at dipole order with cloud penetration= 0.24555 ****************************************************** 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.