23 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.499800 0.000000 0.000000 }, { -0.043241 7.935582 0.000000 }, { -0.043241 -2.490444 7.534663 }] Co 2.749900 0.000000 0.000000 1.016017 Co -0.043241 6.682999 0.905214 1.041847 Co -0.043241 -1.237861 6.629449 1.042017 H 4.626091 0.991015 1.371309 0.500861 H 0.787227 4.454123 6.163354 0.500861 C 3.561928 6.442936 3.260249 0.185801 C 2.318256 -0.891259 2.893311 0.195797 C 1.851390 4.371605 0.394063 0.185800 C 3.095062 2.418296 7.472879 0.195796 C 1.851390 -0.997798 4.274414 0.185819 C 3.095062 6.336397 4.641352 0.195782 C 3.561928 1.073533 7.140600 0.185820 C 2.318256 3.026842 0.061784 0.195781 O 4.616872 6.110465 2.687313 -0.427554 O 1.795338 -0.452270 1.831677 -0.472036 O 0.796446 4.811256 0.889542 -0.427552 O 3.617980 3.564064 7.389244 -0.472035 O 0.796446 -0.665327 4.847350 -0.427594 O 3.617980 5.897408 5.702986 -0.472047 O 4.616872 0.633882 6.645121 -0.427596 O 1.795338 1.881074 0.145419 -0.472046 O 4.534555 0.555949 0.769289 -1.014768 O 0.878763 4.889189 6.765374 -1.014770 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 2.749900 0.000000 0.000000 1.016017 82.427270 0.16113838E+04 0.49010339E+05 15.566801 13.183854 0.663843 2.104597 0.995344 43.780403 113.894325 0.497852 0.404499 -1.149688 -0.000000 -0.000014 0.000010 0.000017 0.028949 0.040076 0.017476 0.141057 -0.117958 -0.063499 -0.044796 0.108295 18.074970 18.352195 -0.305806 -0.423154 19.414137 -4.470897 16.458579 2.791504 2 Co -0.043241 6.682999 0.905214 1.041847 85.554595 0.17392243E+04 0.53720056E+05 15.640559 13.494548 0.758720 2.138014 0.996848 43.264210 112.067734 0.505048 0.392638 -1.162541 -0.000001 0.034747 -0.025111 0.042871 -0.018222 -0.025217 -0.059466 0.002536 -0.081217 -0.080222 0.024990 0.055232 17.554596 21.394922 -0.209399 -0.289751 16.261524 -1.897208 15.007342 2.797146 3 Co -0.043241 -1.237861 6.629449 1.042017 85.560383 0.17393610E+04 0.53724435E+05 15.639868 13.493965 0.758997 2.138123 0.996846 43.264699 112.063039 0.505130 0.392573 -1.162608 0.000000 -0.034749 0.025112 0.042873 -0.018033 -0.024945 -0.059284 0.003215 -0.081541 -0.079987 0.025151 0.054835 17.553804 21.393956 -0.209385 -0.289733 16.260775 -1.897075 15.006681 2.797634 4 H 4.626091 0.991015 1.371309 0.500861 0.259473 0.13818739E+01 0.89986194E+01 0.765481 0.768170 -1.356445 2.518126 0.999922 1.632048 4.084104 0.587382 1.601319 -0.651461 0.002627 0.017450 0.024148 0.029909 0.000914 0.001263 0.010580 -0.005186 0.019173 -0.008248 -0.005910 0.014159 0.763004 0.727421 0.009866 0.013652 0.769438 0.034360 0.792153 0.001545 5 H 0.787227 4.454123 6.163354 0.500861 0.259473 0.13818713E+01 0.89986007E+01 0.765481 0.768170 -1.356448 2.518126 0.999922 1.632047 4.084104 0.587381 1.601321 -0.651461 -0.002627 -0.017452 -0.024147 0.029909 0.000912 0.001264 0.010580 -0.005186 0.019175 -0.008248 -0.005910 0.014159 0.763004 0.727420 0.009866 0.013652 0.769438 0.034360 0.792153 0.001545 6 C 3.561928 6.442936 3.260249 0.185801 35.884802 0.36471658E+03 0.81818964E+04 9.355405 6.428920 0.269658 2.104257 0.999575 25.707620 71.500773 0.642474 0.424964 -1.061942 0.116829 -0.036406 -0.048040 0.131462 0.049625 0.058796 -0.002011 -0.147796 -0.086377 -0.113317 0.007916 0.105400 11.216558 14.580527 -2.412910 -4.634798 5.304968 0.258300 13.764178 0.005245 7 C 2.318256 -0.891259 2.893311 0.195797 38.221501 0.36797387E+03 0.82841988E+04 9.822860 6.487086 0.167251 2.069912 0.999491 25.794021 72.176589 0.634394 0.428858 -1.058134 -0.065243 0.059725 -0.114411 0.144615 0.030440 -0.028323 0.041820 -0.095005 -0.239696 -0.102683 0.000213 0.102470 12.214864 10.201532 -2.145471 3.291663 6.148463 -3.525664 20.294598 0.005920 8 C 1.851390 4.371605 0.394063 0.185800 35.884838 0.36471692E+03 0.81819062E+04 9.355412 6.428923 0.269658 2.104257 0.999575 25.707633 71.500827 0.642474 0.424964 -1.061942 -0.116829 0.034187 0.049644 0.131462 0.040251 0.065570 -0.036504 -0.043439 0.226692 -0.113317 0.007916 0.105401 11.216567 14.580537 -3.643398 -3.745557 12.777105 2.728075 6.292060 0.005245 9 C 3.095062 2.418296 7.472879 0.195796 38.221534 0.36797430E+03 0.82842107E+04 9.822865 6.487089 0.167255 2.069913 0.999491 25.794030 72.176617 0.634394 0.428858 -1.058134 0.065242 0.127374 -0.020802 0.144614 -0.036445 0.020014 -0.016284 0.080786 0.287677 -0.102684 0.000213 0.102470 12.214871 10.201536 3.798683 -1.004046 21.002482 1.384055 5.440596 0.005920 10 C 1.851390 -0.997798 4.274414 0.185819 35.884771 0.36471503E+03 0.81818643E+04 9.355441 6.428939 0.269560 2.104227 0.999575 25.707592 71.501031 0.642468 0.424968 -1.061938 -0.116827 0.036416 0.048034 0.131461 0.049624 0.058799 -0.002003 -0.147811 -0.086400 -0.113322 0.007910 0.105411 11.216601 14.580606 -2.412930 -4.634800 5.304988 0.258300 13.764209 0.005274 11 C 3.095062 6.336397 4.641352 0.195782 38.221750 0.36797715E+03 0.82842908E+04 9.822877 6.487097 0.167342 2.069937 0.999492 25.794214 72.177197 0.634396 0.428856 -1.058135 0.065244 -0.059731 0.114418 0.144624 0.030435 -0.028317 0.041810 -0.095011 -0.239693 -0.102673 0.000207 0.102467 12.214880 10.201572 -2.145481 3.291680 6.148474 -3.525662 20.294594 0.005918 12 C 3.561928 1.073533 7.140600 0.185820 35.884787 0.36471513E+03 0.81818675E+04 9.355445 6.428942 0.269556 2.104225 0.999575 25.707596 71.501060 0.642467 0.424968 -1.061937 0.116828 -0.034178 -0.049651 0.131461 0.040254 0.065570 -0.036504 -0.043433 0.226735 -0.113322 0.007910 0.105412 11.216608 14.580613 -3.643394 -3.745576 12.777130 2.728077 6.292081 0.005274 13 C 2.318256 3.026842 0.061784 0.195781 38.221811 0.36797790E+03 0.82843116E+04 9.822886 6.487102 0.167342 2.069936 0.999492 25.794236 72.177269 0.634396 0.428856 -1.058135 -0.065244 -0.127382 0.020805 0.144623 -0.036438 0.020010 -0.016293 0.080775 0.287666 -0.102674 0.000206 0.102467 12.214892 10.201581 3.798703 -1.004052 21.002487 1.384054 5.440608 0.005918 14 O 4.616872 6.110465 2.687313 -0.427554 35.383414 0.47640056E+03 0.11140710E+05 8.615820 6.840130 0.271010 2.155253 0.997607 26.434336 69.124355 0.711177 0.368288 -1.128766 -0.077482 0.008979 0.067311 0.103028 0.013777 -0.048141 0.033954 0.007162 -0.110356 -0.078059 0.028163 0.049896 9.735625 13.054392 -1.224731 -5.215459 5.346402 0.907642 10.806080 0.037714 15 O 1.795338 -0.452270 1.831677 -0.472036 42.147681 0.55481204E+03 0.13474411E+05 9.695088 7.362618 0.140582 2.093128 0.998692 27.501963 73.222704 0.688323 0.366395 -1.130533 0.038843 -0.006996 0.105864 0.112982 -0.000605 0.046144 -0.011752 -0.077339 0.084200 -0.073828 0.020609 0.053220 11.518918 9.272420 -0.680708 3.872426 7.331418 -3.918896 17.952915 0.053038 16 O 0.796446 4.811256 0.889542 -0.427552 35.383416 0.47640035E+03 0.11140705E+05 8.615824 6.840132 0.270995 2.155249 0.997607 26.434321 69.124338 0.711176 0.368288 -1.128765 0.077481 -0.061092 -0.029650 0.103028 -0.050034 -0.002027 0.011890 0.073912 0.089889 -0.078058 0.028162 0.049897 9.735631 13.054400 -4.567613 -2.799635 9.727449 2.355713 6.425044 0.037714 17 O 3.617980 3.564064 7.389244 -0.472035 42.147677 0.55481201E+03 0.13474410E+05 9.695090 7.362619 0.140578 2.093127 0.998692 27.501956 73.222695 0.688323 0.366395 -1.130533 -0.038844 -0.102709 -0.026580 0.112980 0.044002 0.013908 -0.008415 -0.087438 0.053911 -0.073829 0.020609 0.053220 11.518920 9.272425 3.890411 0.568977 19.242280 0.018019 6.042056 0.053037 18 O 0.796446 -0.665327 4.847350 -0.427594 35.385157 0.47642839E+03 0.11141518E+05 8.616050 6.840297 0.271249 2.155308 0.997609 26.435202 69.127006 0.711174 0.368285 -1.128769 0.077467 -0.008968 -0.067324 0.103025 0.013783 -0.048131 0.033961 0.007182 -0.110399 -0.078064 0.028171 0.049893 9.735895 13.054786 -1.224776 -5.215629 5.346522 0.907672 10.806378 0.037701 19 O 3.617980 5.897408 5.702986 -0.472047 42.149074 0.55483346E+03 0.13475095E+05 9.695405 7.362845 0.140190 2.093007 0.998690 27.502326 73.224720 0.688299 0.366404 -1.130524 -0.038851 0.006987 -0.105876 0.112995 -0.000597 0.046143 -0.011746 -0.077313 0.084184 -0.073816 0.020606 0.053210 11.519305 9.272747 -0.680733 3.872575 7.331636 -3.919033 17.953532 0.053059 20 O 4.616872 0.633882 6.645121 -0.427596 35.385223 0.47642931E+03 0.11141545E+05 8.616058 6.840301 0.271259 2.155310 0.997609 26.435236 69.127105 0.711174 0.368284 -1.128769 -0.077468 0.061108 0.029643 0.103025 -0.050025 -0.002018 0.011893 0.073946 0.089902 -0.078065 0.028173 0.049892 9.735905 13.054800 -4.567762 -2.799732 9.727716 2.355791 6.425200 0.037700 21 O 1.795338 1.881074 0.145419 -0.472046 42.149057 0.55483320E+03 0.13475088E+05 9.695405 7.362846 0.140182 2.093005 0.998690 27.502312 73.224692 0.688298 0.366404 -1.130524 0.038852 0.102718 0.026593 0.112994 0.044000 0.013914 -0.008408 -0.087412 0.053892 -0.073818 0.020605 0.053212 11.519306 9.272750 3.890560 0.569000 19.242936 0.018028 6.042232 0.053057 22 O 4.534555 0.555949 0.769289 -1.014768 42.820123 0.85713778E+03 0.23286528E+05 9.920353 9.201062 -0.342561 1.867964 0.997669 34.111920 97.121513 0.608689 0.370388 -1.123680 -0.008814 -0.013117 -0.018124 0.024046 -0.008343 -0.011563 0.074997 -0.029544 0.128707 -0.060877 -0.037731 0.098608 10.577285 11.307761 0.272676 0.377338 10.712138 -1.513030 9.711955 0.101003 23 O 0.878763 4.889189 6.765374 -1.014770 42.820144 0.85713829E+03 0.23286542E+05 9.920349 9.201059 -0.342544 1.867968 0.997669 34.111940 97.121532 0.608690 0.370387 -1.123681 0.008815 0.013093 0.018140 0.024046 -0.008360 -0.011551 0.075000 -0.029551 0.128698 -0.060877 -0.037733 0.098610 10.577280 11.307756 0.272703 0.377318 10.712155 -1.513021 9.711928 0.101003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.999115 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= 5524 The rms potential error without charges in kcal/mol is= 2.74460 The rms potential error with partial charges in kcal/mol is= 0.66966 The RRMSE value at monopole order= 0.24399 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65956 The RRMSE value at monopole order with cloud penetration is= 0.24031 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63878 The RRMSE value at dipole order= 0.23274 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62301 The RRMSE value at dipole order with cloud penetration= 0.22699 ****************************************************** 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.