23 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.487300 0.000000 0.000000 }, { -0.025950 7.929558 0.000000 }, { -0.025950 -2.276763 7.595672 }] Co 2.743650 0.000000 0.000000 1.029687 Co -0.025950 6.664076 0.941787 1.059016 Co -0.025950 -1.011281 6.653885 1.058612 H 4.611432 0.966628 1.298860 0.568605 H 0.823968 4.686167 6.296812 0.568605 C 3.587903 6.536235 3.301839 0.193667 C 2.316515 -0.825286 2.910965 0.189018 C 1.847497 4.366692 0.386620 0.193666 C 3.118885 2.627441 7.550402 0.189018 C 1.847497 -0.883440 4.293833 0.193669 C 3.118885 6.478081 4.684707 0.189028 C 3.587903 1.286103 7.209052 0.193670 C 2.316515 3.025354 0.045270 0.189028 O 4.643970 6.194906 2.736645 -0.429860 O 1.791601 -0.440352 1.825696 -0.469926 O 0.791430 4.810084 0.875857 -0.429859 O 3.643799 3.777537 7.493282 -0.469927 O 0.791430 -0.542111 4.859027 -0.429791 O 3.643799 6.093147 5.769976 -0.469895 O 4.643970 0.842711 6.719815 -0.429789 O 1.791601 1.875258 0.102390 -0.469895 O 4.534976 0.568106 0.763365 -1.108174 O 0.900424 5.084689 6.832307 -1.108174 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 Co 2.743650 0.000000 0.000000 1.029687 82.193087 0.15994782E+04 0.48467241E+05 15.423172 13.050576 0.760451 2.141416 0.995469 43.208554 111.512920 0.506202 0.399312 -1.155566 0.000000 0.000001 -0.000000 0.000001 0.027085 0.036396 0.015407 0.140026 -0.121564 -0.061221 -0.044343 0.105564 17.935252 18.117181 -0.435724 -0.585485 19.167355 -4.413993 16.521221 2.795465 2 Co -0.025950 6.664076 0.941787 1.059016 85.401686 0.17251229E+04 0.53084241E+05 15.462575 13.318935 0.755410 2.145537 0.996476 42.670808 109.701019 0.516191 0.385612 -1.169823 0.000000 0.039648 -0.029507 0.049424 -0.020914 -0.028103 -0.055799 -0.002190 -0.064713 -0.077218 0.023811 0.053407 17.371257 21.071891 -0.276518 -0.371557 15.956123 -1.451841 15.085758 2.797403 3 Co -0.025950 -1.011281 6.653885 1.058612 85.408555 0.17253007E+04 0.53091725E+05 15.464461 13.320480 0.755112 2.145387 0.996478 42.675559 109.719677 0.516105 0.385661 -1.169771 0.000000 -0.039651 0.029508 0.049426 -0.020911 -0.028097 -0.055798 -0.002218 -0.064681 -0.077206 0.023791 0.053415 17.373439 21.074775 -0.276526 -0.371573 15.958018 -1.452063 15.087524 2.797071 4 H 4.611432 0.966628 1.298860 0.568605 0.177764 0.84066293E+00 0.48617827E+01 0.608253 0.610150 -1.501206 2.520210 0.999897 1.364301 3.276706 0.637749 1.660668 -0.641962 0.002240 0.013336 0.017919 0.022449 0.000757 0.001016 0.009547 -0.005116 0.016563 -0.007307 -0.005408 0.012715 0.607328 0.586841 0.005633 0.007569 0.612267 0.017694 0.622875 0.001359 5 H 0.823968 4.686167 6.296812 0.568605 0.177764 0.84066359E+00 0.48617870E+01 0.608253 0.610150 -1.501204 2.520210 0.999897 1.364301 3.276705 0.637749 1.660666 -0.641962 -0.002240 -0.013335 -0.017920 0.022449 0.000756 0.001017 0.009547 -0.005117 0.016562 -0.007307 -0.005408 0.012715 0.607328 0.586841 0.005633 0.007569 0.612267 0.017694 0.622875 0.001359 6 C 3.587903 6.536235 3.301839 0.193667 35.607475 0.36031998E+03 0.80539909E+04 9.299537 6.385808 0.273719 2.107605 0.999597 25.517765 70.706285 0.645667 0.424399 -1.062928 0.117993 -0.035384 -0.048634 0.132437 0.049964 0.056705 -0.007632 -0.144990 -0.086400 -0.112061 0.008814 0.103247 11.156083 14.558107 -2.431629 -4.524730 5.226423 0.436051 13.683718 0.003331 7 C 2.316515 -0.825286 2.910965 0.189018 38.610099 0.36994002E+03 0.83323654E+04 9.863273 6.489180 0.185493 2.074605 0.999541 25.811311 72.038350 0.637073 0.426854 -1.060289 -0.066707 0.055071 -0.117105 0.145589 0.028111 -0.029069 0.034144 -0.097329 -0.242865 -0.100349 -0.000146 0.100495 12.307118 10.318587 -1.987201 3.432269 5.881792 -3.058707 20.720974 0.006066 8 C 1.847497 4.366692 0.386620 0.193666 35.607521 0.36032057E+03 0.80540076E+04 9.299547 6.385815 0.273709 2.107603 0.999597 25.517783 70.706358 0.645667 0.424399 -1.062928 -0.117993 0.036426 0.047857 0.132436 0.039971 0.064141 -0.038194 -0.043030 0.219470 -0.112060 0.008815 0.103245 11.156095 14.558124 -3.636038 -3.628405 12.746653 2.690203 6.163508 0.003339 9 C 3.118885 2.627441 7.550402 0.189018 38.609995 0.36993910E+03 0.83323381E+04 9.863251 6.489168 0.185496 2.074607 0.999541 25.811272 72.038174 0.637075 0.426854 -1.060289 0.066707 0.127987 -0.019127 0.145589 -0.035916 0.018581 -0.018269 0.077526 0.281704 -0.100349 -0.000146 0.100495 12.307088 10.318566 3.858312 -0.918041 21.180068 1.526886 5.422629 0.006062 10 C 1.847497 -0.883440 4.293833 0.193669 35.607961 0.36032591E+03 0.80541555E+04 9.299625 6.385862 0.273732 2.107605 0.999597 25.517939 70.706874 0.645664 0.424399 -1.062928 -0.117984 0.035386 0.048634 0.132430 0.049973 0.056705 -0.007634 -0.144987 -0.086384 -0.112064 0.008816 0.103248 11.156195 14.558232 -2.431638 -4.524800 5.226458 0.436049 13.683896 0.003334 11 C 3.118885 6.478081 4.684707 0.189028 38.609877 0.36993773E+03 0.83322953E+04 9.863224 6.489151 0.185517 2.074614 0.999541 25.811171 72.037721 0.637077 0.426853 -1.060290 0.066706 -0.055060 0.117106 0.145585 0.028110 -0.029069 0.034145 -0.097324 -0.242862 -0.100349 -0.000144 0.100492 12.307061 10.318536 -1.987187 3.432260 5.881760 -3.058688 20.720887 0.006068 12 C 3.587903 1.286103 7.209052 0.193670 35.608011 0.36032656E+03 0.80541741E+04 9.299637 6.385870 0.273719 2.107601 0.999597 25.517958 70.706962 0.645663 0.424400 -1.062928 0.117984 -0.036425 -0.047859 0.132429 0.039969 0.064149 -0.038193 -0.043037 0.219456 -0.112063 0.008817 0.103246 11.156210 14.558252 -3.636102 -3.628434 12.746822 2.690241 6.163555 0.003339 13 C 2.316515 3.025354 0.045270 0.189028 38.609844 0.36993759E+03 0.83322902E+04 9.863213 6.489146 0.185516 2.074613 0.999541 25.811165 72.037665 0.637078 0.426853 -1.060291 -0.066707 -0.127984 0.019117 0.145585 -0.035916 0.018579 -0.018267 0.077528 0.281695 -0.100348 -0.000144 0.100492 12.307045 10.318527 3.858303 -0.918032 21.180000 1.526889 5.422608 0.006061 14 O 4.643970 6.194906 2.736645 -0.429860 34.758886 0.46604482E+03 0.10834067E+05 8.488962 6.744933 0.318983 2.171146 0.997923 26.325804 68.538289 0.719753 0.366066 -1.130972 -0.077989 0.013650 0.069976 0.105666 0.013099 -0.046741 0.027755 -0.001993 -0.117859 -0.075105 0.030169 0.044937 9.580388 12.815699 -1.274560 -5.080748 5.264637 0.968200 10.660830 0.039046 15 O 1.791601 -0.440352 1.825696 -0.469926 42.091311 0.55146967E+03 0.13362910E+05 9.667343 7.325213 0.173345 2.105195 0.998862 27.365657 72.597697 0.692750 0.364880 -1.132561 0.039040 -0.001327 0.106795 0.113715 -0.002573 0.048060 -0.011477 -0.073339 0.092476 -0.074160 0.017569 0.056591 11.514853 9.331906 -0.496021 3.892386 7.013247 -3.487927 18.199406 0.053654 16 O 0.791430 4.810084 0.875857 -0.429859 34.758797 0.46604328E+03 0.10834022E+05 8.488950 6.744923 0.318969 2.171143 0.997922 26.325762 68.538155 0.719753 0.366066 -1.130971 0.077990 -0.063109 -0.033167 0.105666 -0.048534 -0.000872 0.006696 0.068262 0.092899 -0.075106 0.030169 0.044937 9.580373 12.815678 -4.500852 -2.679690 9.683377 2.292694 6.242065 0.039045 17 O 3.643799 3.777537 7.493282 -0.469927 42.091289 0.55146952E+03 0.13362906E+05 9.667343 7.325215 0.173336 2.105193 0.998862 27.365645 72.597678 0.692749 0.364880 -1.132561 -0.039039 -0.102679 -0.029393 0.113714 0.046775 0.011334 -0.006953 -0.088431 0.047201 -0.074160 0.017569 0.056590 11.514852 9.331909 3.870911 0.642461 19.195810 0.163733 6.016838 0.053654 18 O 0.791430 -0.542111 4.859027 -0.429791 34.757065 0.46601595E+03 0.10833214E+05 8.488611 6.744671 0.319089 2.171190 0.997922 26.325228 68.535935 0.719776 0.366060 -1.130977 0.077994 -0.013663 -0.069958 0.105659 0.013110 -0.046751 0.027762 -0.001971 -0.117826 -0.075113 0.030162 0.044950 9.579975 12.815121 -1.274490 -5.080498 5.264450 0.968149 10.660354 0.039044 19 O 3.643799 6.093147 5.769976 -0.469895 42.089648 0.55144320E+03 0.13362101E+05 9.667085 7.325028 0.173333 2.105204 0.998862 27.365019 72.595433 0.692760 0.364879 -1.132563 -0.039033 0.001341 -0.106788 0.113706 -0.002569 0.048062 -0.011480 -0.073326 0.092472 -0.074156 0.017563 0.056593 11.514540 9.331678 -0.496002 3.892284 7.013070 -3.487809 18.198871 0.053652 20 O 4.643970 0.842711 6.719815 -0.429789 34.756973 0.46601442E+03 0.10833169E+05 8.488595 6.744659 0.319078 2.171187 0.997922 26.325193 68.535808 0.719777 0.366060 -1.130977 -0.077995 0.063089 0.033174 0.105660 -0.048547 -0.000864 0.006711 0.068262 0.092868 -0.075114 0.030163 0.044951 9.579957 12.815097 -4.500630 -2.679551 9.682947 2.292570 6.241825 0.039044 21 O 1.791601 1.875258 0.102390 -0.469895 42.089674 0.55144376E+03 0.13362119E+05 9.667092 7.325034 0.173324 2.105201 0.998862 27.365025 72.595477 0.692760 0.364879 -1.132562 0.039032 0.102677 0.029377 0.113706 0.046776 0.011339 -0.006955 -0.088424 0.047176 -0.074155 0.017563 0.056592 11.514547 9.331688 3.870811 0.642450 19.195253 0.163732 6.016700 0.053653 22 O 4.534976 0.568106 0.763365 -1.108174 44.113126 0.88892331E+03 0.24416686E+05 10.310541 9.534979 -0.431700 1.833884 0.997989 34.824246 100.308340 0.581403 0.383536 -1.111835 -0.006569 -0.036864 -0.049550 0.062107 -0.011339 -0.015244 0.068770 -0.020682 0.103140 -0.058028 -0.030638 0.088666 11.035714 11.864062 0.268741 0.361041 11.167313 -1.820800 10.075766 0.099159 23 O 0.900424 5.084689 6.832307 -1.108174 44.113039 0.88892111E+03 0.24416611E+05 10.310530 9.534969 -0.431703 1.833884 0.997989 34.824203 100.308190 0.581403 0.383536 -1.111835 0.006569 0.036880 0.049539 0.062108 -0.011346 -0.015239 0.068770 -0.020685 0.103135 -0.058027 -0.030638 0.088665 11.035701 11.864047 0.268680 0.361086 11.167301 -1.820796 10.075755 0.099159 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.999365 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= 6330 The rms potential error without charges in kcal/mol is= 2.88880 The rms potential error with partial charges in kcal/mol is= 0.74226 The RRMSE value at monopole order= 0.25695 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73112 The RRMSE value at monopole order with cloud penetration is= 0.25309 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56840 The RRMSE value at dipole order= 0.19676 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55304 The RRMSE value at dipole order with cloud penetration= 0.19144 ****************************************************** 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.