20 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.272800 0.000000 0.000000 }, { 0.508876 8.257134 0.000000 }, { 0.314056 0.295297 15.242906 }] Cd 4.293428 0.147649 7.621453 1.041979 Cd 0.254438 4.128567 0.000000 1.041982 Cd 4.383561 4.293633 3.810727 0.395967 Cd 4.712171 4.258798 11.432180 0.395968 C 4.442884 6.030379 5.167345 0.009663 C 4.352793 2.571290 5.200880 0.013105 C 2.646454 4.341252 2.454108 0.009664 C 6.104534 4.218397 2.420573 0.013106 C 4.652848 2.522052 10.075561 0.009662 C 4.742939 5.981141 10.042026 0.013104 C 6.449278 4.211179 12.788798 0.009663 C 2.991198 4.334034 12.822333 0.013105 N 4.471739 6.821375 5.975219 -0.371065 N 4.363905 1.766535 5.984365 -0.370677 N 1.855181 4.361107 1.646234 -0.371066 N 6.907082 4.157805 1.637088 -0.370677 N 4.623993 1.731056 9.267687 -0.371065 N 4.731827 6.785896 9.258541 -0.370677 N 7.240551 4.191324 13.596672 -0.371066 N 2.188650 4.394626 13.605818 -0.370677 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 4.293428 0.147649 7.621453 1.041979 163.186371 0.29235245E+04 0.10072832E+06 22.330589 16.539441 1.415782 2.169197 0.999391 72.876207 186.431924 0.506635 0.350886 -1.220502 -0.000000 -0.000000 0.000000 0.000000 -0.078957 -0.050613 0.007946 0.573718 -0.608132 -0.207150 -0.196063 0.403212 28.232005 13.319859 2.083243 1.289152 36.583213 -0.191667 34.792943 0.000017 2 Cd 0.254438 4.128567 0.000000 1.041982 163.185840 0.29235150E+04 0.10072790E+06 22.330532 16.539408 1.415785 2.169198 0.999391 72.876172 186.431711 0.506636 0.350886 -1.220503 -0.000000 0.000000 -0.000000 0.000000 -0.043136 0.004817 -0.051006 -0.588767 -0.608131 -0.207149 -0.196063 0.403212 28.231925 36.750880 0.639210 -0.111999 13.152049 1.298496 34.792845 0.000018 3 Cd 4.383561 4.293633 3.810727 0.395967 272.539184 0.62418941E+04 0.26083079E+06 30.802898 24.139688 1.319515 2.006976 0.998214 95.566007 272.180790 0.418683 0.350089 -1.217140 0.000641 -0.000681 0.000001 0.000935 0.000663 0.003220 0.003028 0.000084 -0.003883 -0.004599 -0.000017 0.004616 36.469230 32.880481 -0.015857 0.431023 32.882491 0.405293 43.644720 0.000018 4 Cd 4.712171 4.258798 11.432180 0.395968 272.539311 0.62418948E+04 0.26083083E+06 30.802913 24.139693 1.319514 2.006976 0.998214 95.565987 272.180772 0.418683 0.350089 -1.217139 -0.000641 0.000681 -0.000001 0.000935 0.000662 0.003220 0.003028 0.000083 -0.003884 -0.004600 -0.000016 0.004616 36.469254 32.880534 -0.015858 0.431021 32.882486 0.405293 43.644743 0.000018 5 C 4.442884 6.030379 5.167345 0.009663 39.385088 0.49695949E+03 0.11994537E+05 9.967117 7.562461 0.394181 2.076789 0.999709 29.686426 84.473379 0.588040 0.431555 -1.062324 -0.002972 0.031502 0.041082 0.051855 -0.006444 -0.007067 -0.130449 0.101755 -0.173763 -0.171968 0.080197 0.091771 11.690047 6.464256 0.487419 0.444600 14.977984 7.466925 13.627901 0.000005 6 C 4.352793 2.571290 5.200880 0.013105 38.561171 0.48518506E+03 0.11638871E+05 9.819379 7.468013 0.423861 2.088634 0.999761 29.460624 83.539617 0.592337 0.431056 -1.062767 0.002546 -0.033251 0.041464 0.053211 0.002879 -0.001754 0.131229 0.108802 -0.147743 -0.171144 0.079003 0.092141 11.485210 6.348658 0.098988 -0.053038 14.803038 -7.311096 13.303933 0.000006 7 C 2.646454 4.341252 2.454108 0.009664 39.385002 0.49695838E+03 0.11994502E+05 9.967100 7.562450 0.394181 2.076789 0.999709 29.686398 84.473245 0.588041 0.431555 -1.062324 -0.031259 0.004905 -0.041082 0.051855 -0.000148 -0.130637 0.000971 -0.102568 -0.173762 -0.171968 0.080197 0.091771 11.690025 15.005585 -0.038971 7.480115 6.436609 -0.015545 13.627880 0.000005 8 C 6.104534 4.218397 2.420573 0.013106 38.561055 0.48518340E+03 0.11638819E+05 9.819354 7.467996 0.423864 2.088636 0.999761 29.460581 83.539405 0.592338 0.431056 -1.062768 0.033032 -0.004586 -0.041464 0.053211 0.009537 0.130872 -0.009823 -0.107273 -0.147743 -0.171144 0.079003 0.092141 11.485178 14.783156 -0.420818 -7.300491 6.368476 0.396778 13.303901 0.000006 9 C 4.652848 2.522052 10.075561 0.009662 39.385134 0.49696015E+03 0.11994558E+05 9.967129 7.562469 0.394180 2.076788 0.999709 29.686434 84.473440 0.588040 0.431556 -1.062323 0.002973 -0.031502 -0.041082 0.051855 -0.006444 -0.007066 -0.130449 0.101755 -0.173763 -0.171967 0.080197 0.091770 11.690062 6.464263 0.487420 0.444601 14.978003 7.466937 13.627920 0.000006 10 C 4.742939 5.981141 10.042026 0.013104 38.561212 0.48518573E+03 0.11638892E+05 9.819391 7.468022 0.423860 2.088634 0.999761 29.460633 83.539686 0.592336 0.431057 -1.062767 -0.002546 0.033251 -0.041464 0.053211 0.002879 -0.001754 0.131228 0.108802 -0.147744 -0.171144 0.079003 0.092140 11.485224 6.348665 0.098988 -0.053038 14.803056 -7.311106 13.303950 0.000006 11 C 6.449278 4.211179 12.788798 0.009663 39.385081 0.49695944E+03 0.11994536E+05 9.967118 7.562462 0.394181 2.076789 0.999709 29.686420 84.473368 0.588040 0.431556 -1.062324 0.031259 -0.004905 0.041082 0.051855 -0.000148 -0.130637 0.000971 -0.102568 -0.173763 -0.171968 0.080197 0.091770 11.690047 15.005621 -0.038971 7.480133 6.436620 -0.015545 13.627902 0.000006 12 C 2.991198 4.334034 12.822333 0.013105 38.561147 0.48518464E+03 0.11638858E+05 9.819375 7.468010 0.423862 2.088635 0.999761 29.460607 83.539551 0.592337 0.431056 -1.062767 -0.033032 0.004586 0.041464 0.053211 0.009537 0.130872 -0.009823 -0.107273 -0.147743 -0.171144 0.079003 0.092140 11.485205 14.783198 -0.420819 -7.300511 6.368489 0.396779 13.303928 0.000006 13 N 4.471739 6.821375 5.975219 -0.371065 44.938012 0.58353826E+03 0.14498303E+05 10.483362 7.907672 0.133003 2.015643 0.999094 30.825203 85.804977 0.613478 0.401846 -1.093586 -0.006369 -0.014609 -0.015635 0.022326 -0.000667 -0.002017 -0.115714 0.077794 -0.097521 -0.143413 0.055144 0.088269 12.385912 6.650419 0.779836 0.712976 15.755267 7.733273 14.752051 0.000010 14 N 4.363905 1.766535 5.984365 -0.370677 44.732064 0.57860897E+03 0.14350443E+05 10.461976 7.885807 0.112948 2.010357 0.999064 30.767053 85.666210 0.612756 0.403031 -1.092395 0.001632 0.013180 -0.014338 0.019543 0.005094 0.001509 0.116057 0.086004 -0.086249 -0.144777 0.056698 0.088079 12.354080 6.558240 0.195927 -0.056549 15.943422 -7.749277 14.560579 0.000010 15 N 1.855181 4.361107 1.646234 -0.371066 44.937953 0.58353755E+03 0.14498279E+05 10.483345 7.907661 0.133005 2.015643 0.999094 30.825207 85.804927 0.613479 0.401845 -1.093587 0.014974 0.005458 0.015635 0.022326 0.004115 -0.115620 0.005104 -0.077370 -0.097520 -0.143414 0.055144 0.088269 12.385890 15.816539 0.214939 7.762468 6.589103 0.235938 14.752029 0.000010 16 N 6.907082 4.157805 1.637088 -0.370677 44.731972 0.57860773E+03 0.14350403E+05 10.461955 7.885793 0.112950 2.010358 0.999064 30.767033 85.666075 0.612757 0.403030 -1.092396 -0.013255 -0.000818 0.014338 0.019543 0.010336 0.115930 -0.005632 -0.084103 -0.086248 -0.144777 0.056698 0.088079 12.354053 15.931931 -0.381759 -7.738060 6.569680 0.420227 14.560548 0.000010 17 N 4.623993 1.731056 9.267687 -0.371065 44.938013 0.58353820E+03 0.14498302E+05 10.483364 7.907672 0.133004 2.015644 0.999094 30.825199 85.804975 0.613478 0.401846 -1.093586 0.006369 0.014609 0.015635 0.022326 -0.000667 -0.002017 -0.115714 0.077794 -0.097521 -0.143413 0.055144 0.088269 12.385915 6.650420 0.779836 0.712976 15.755270 7.733275 14.752054 0.000010 18 N 4.731827 6.785896 9.258541 -0.370677 44.732101 0.57860960E+03 0.14350464E+05 10.461986 7.885814 0.112947 2.010357 0.999064 30.767059 85.666264 0.612755 0.403031 -1.092395 -0.001632 -0.013179 0.014338 0.019543 0.005094 0.001510 0.116057 0.086004 -0.086249 -0.144777 0.056697 0.088079 12.354092 6.558246 0.195927 -0.056550 15.943439 -7.749284 14.560591 0.000010 19 N 7.240551 4.191324 13.596672 -0.371066 44.938024 0.58353853E+03 0.14498311E+05 10.483362 7.907672 0.133003 2.015643 0.999094 30.825217 85.805013 0.613478 0.401845 -1.093586 -0.014973 -0.005458 -0.015635 0.022326 0.004115 -0.115619 0.005104 -0.077370 -0.097521 -0.143413 0.055144 0.088269 12.385912 15.816574 0.214940 7.762485 6.589113 0.235938 14.752050 0.000010 20 N 2.188650 4.394626 13.605818 -0.370677 44.732056 0.57860889E+03 0.14350440E+05 10.461972 7.885804 0.112949 2.010358 0.999064 30.767052 85.666185 0.612756 0.403031 -1.092395 0.013255 0.000818 -0.014338 0.019543 0.010336 0.115930 -0.005632 -0.084103 -0.086249 -0.144777 0.056698 0.088079 12.354075 15.931966 -0.381760 -7.738077 6.569690 0.420227 14.560571 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000198 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= 121784 The rms potential error without charges in kcal/mol is= 4.38499 The rms potential error with partial charges in kcal/mol is= 0.34351 The RRMSE value at monopole order= 0.07834 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33783 The RRMSE value at monopole order with cloud penetration is= 0.07704 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19418 The RRMSE value at dipole order= 0.04428 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18205 The RRMSE value at dipole order with cloud penetration= 0.04152 ****************************************************** 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.