20 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.447400 0.000000 0.000000 }, { 0.000000 7.447400 0.000000 }, { 0.000000 0.000000 13.050000 }] Zn 0.000000 0.000000 9.787500 0.860512 Zn 0.000000 0.000000 3.262500 0.860512 Ni 3.723700 0.000000 0.000000 0.119139 Ni 0.000000 3.723700 6.525000 0.119140 C 5.043379 0.000000 11.744739 0.103917 C 2.404021 0.000000 11.744739 0.103917 C 0.000000 5.043379 5.219739 0.103914 C 0.000000 2.404021 5.219739 0.103915 C 2.404021 0.000000 1.305261 0.103919 C 5.043379 0.000000 1.305261 0.103919 C 0.000000 5.043379 7.830261 0.103917 C 0.000000 2.404021 7.830261 0.103918 N 5.874509 0.000000 10.960043 -0.348831 N 1.572891 0.000000 10.960043 -0.348831 N 0.000000 5.874509 4.435042 -0.348828 N 0.000000 1.572891 4.435042 -0.348829 N 1.572891 0.000000 2.089957 -0.348831 N 5.874509 0.000000 2.089957 -0.348832 N 0.000000 5.874509 8.614958 -0.348829 N 0.000000 1.572891 8.614958 -0.348829 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 Zn 0.000000 0.000000 9.787500 0.860512 116.542617 0.17325016E+04 0.53966184E+05 18.937082 13.460828 0.501381 2.014888 0.997045 46.124446 123.728287 0.501368 0.392194 -1.151976 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000495 -0.000083 -0.000082 0.000165 23.947488 22.098732 -0.000000 -0.000006 22.098740 0.000004 27.644992 0.000039 2 Zn 0.000000 0.000000 3.262500 0.860512 116.542631 0.17325012E+04 0.53966170E+05 18.937085 13.460827 0.501382 2.014888 0.997045 46.124441 123.728278 0.501368 0.392194 -1.151976 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000494 -0.000082 -0.000082 0.000165 23.947495 22.098743 -0.000000 0.000007 22.098747 -0.000001 27.644997 0.000038 3 Ni 3.723700 0.000000 0.000000 0.119139 244.259647 0.30140749E+04 0.10703627E+06 27.104322 15.785359 0.678871 1.992760 0.993912 59.533613 166.471708 0.556343 0.310017 -1.230731 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.186732 -0.213904 -0.071301 -0.057715 0.129017 38.125802 55.471335 -0.000000 -0.000000 13.634131 0.000000 45.271940 0.000065 4 Ni 0.000000 3.723700 6.525000 0.119140 244.259316 0.30140711E+04 0.10703609E+06 27.104285 15.785340 0.678867 1.992758 0.993912 59.533621 166.471641 0.556344 0.310017 -1.230732 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.186732 -0.213902 -0.071301 -0.057716 0.129016 38.125747 13.634114 -0.000000 0.000000 55.471233 0.000005 45.271895 0.000067 5 C 5.043379 0.000000 11.744739 0.103917 44.900462 0.45196472E+03 0.10655455E+05 10.826779 7.213004 0.531040 2.131179 0.999920 28.265539 79.556928 0.601838 0.431677 -1.061982 0.014434 0.000000 -0.017349 0.022568 0.000000 0.129095 0.000000 -0.102304 -0.067507 -0.160590 0.062403 0.098187 13.703653 18.841521 -0.000000 -9.771973 6.164007 0.000000 16.105431 0.000045 6 C 2.404021 0.000000 11.744739 0.103917 44.900378 0.45196385E+03 0.10655428E+05 10.826760 7.212993 0.531043 2.131179 0.999920 28.265520 79.556813 0.601839 0.431677 -1.061982 -0.014433 -0.000000 -0.017350 0.022569 -0.000000 -0.129096 -0.000000 -0.102303 -0.067509 -0.160590 0.062403 0.098187 13.703628 18.841490 0.000000 9.771952 6.163997 0.000000 16.105396 0.000045 7 C 0.000000 5.043379 5.219739 0.103914 44.900552 0.45196583E+03 0.10655486E+05 10.826788 7.213009 0.531039 2.131178 0.999920 28.265572 79.557007 0.601838 0.431677 -1.061982 -0.000000 0.014433 -0.017349 0.022568 0.000000 0.000000 0.129095 0.102303 -0.067507 -0.160589 0.062403 0.098187 13.703665 6.164011 -0.000000 0.000000 18.841537 -9.771984 16.105447 0.000045 8 C 0.000000 2.404021 5.219739 0.103915 44.900504 0.45196530E+03 0.10655470E+05 10.826778 7.213003 0.531040 2.131178 0.999920 28.265558 79.556943 0.601839 0.431677 -1.061983 -0.000000 -0.014433 -0.017349 0.022568 0.000000 -0.000000 -0.129095 0.102303 -0.067507 -0.160589 0.062403 0.098187 13.703653 6.164006 0.000000 0.000000 18.841522 9.771974 16.105431 0.000044 9 C 2.404021 0.000000 1.305261 0.103919 44.900397 0.45196400E+03 0.10655433E+05 10.826767 7.212997 0.531043 2.131180 0.999920 28.265518 79.556838 0.601838 0.431677 -1.061982 -0.014434 0.000000 0.017349 0.022568 0.000000 0.129095 -0.000000 -0.102303 -0.067506 -0.160590 0.062403 0.098187 13.703638 18.841508 -0.000000 -9.771960 6.164001 0.000000 16.105404 0.000046 10 C 5.043379 0.000000 1.305261 0.103919 44.900465 0.45196468E+03 0.10655455E+05 10.826783 7.213006 0.531041 2.131179 0.999920 28.265533 79.556934 0.601838 0.431677 -1.061982 0.014433 0.000000 0.017350 0.022568 0.000000 -0.129095 0.000000 -0.102302 -0.067507 -0.160589 0.062402 0.098187 13.703659 18.841533 0.000000 9.771977 6.164009 0.000000 16.105435 0.000044 11 C 0.000000 5.043379 7.830261 0.103917 44.900476 0.45196504E+03 0.10655462E+05 10.826771 7.212999 0.531040 2.131178 0.999920 28.265555 79.556912 0.601839 0.431676 -1.061983 0.000000 0.014434 0.017349 0.022568 -0.000000 -0.000000 -0.129095 0.102303 -0.067507 -0.160589 0.062402 0.098187 13.703642 6.164002 -0.000000 -0.000000 18.841499 9.771966 16.105425 0.000044 12 C 0.000000 2.404021 7.830261 0.103918 44.900419 0.45196446E+03 0.10655444E+05 10.826759 7.212992 0.531042 2.131179 0.999920 28.265540 79.556835 0.601840 0.431676 -1.061983 -0.000000 -0.014433 0.017349 0.022568 0.000000 0.000000 0.129095 0.102303 -0.067508 -0.160589 0.062403 0.098187 13.703626 6.163996 0.000000 -0.000000 18.841479 -9.771953 16.105403 0.000044 13 N 5.874509 0.000000 10.960043 -0.348831 48.269819 0.52190097E+03 0.12581764E+05 10.856219 7.392670 0.342123 2.108353 0.998580 29.153386 79.353563 0.647004 0.392686 -1.102378 -0.003497 0.000000 -0.000735 0.003573 -0.000000 0.086918 -0.000000 -0.099922 -0.084951 -0.119059 0.054939 0.064119 13.702664 18.813208 -0.000000 -10.235132 6.559229 0.000000 15.735555 0.000049 14 N 1.572891 0.000000 10.960043 -0.348831 48.269745 0.52190017E+03 0.12581738E+05 10.856204 7.392661 0.342126 2.108354 0.998580 29.153374 79.353482 0.647005 0.392686 -1.102378 0.003496 0.000000 -0.000735 0.003573 -0.000000 -0.086918 0.000000 -0.099923 -0.084954 -0.119059 0.054938 0.064121 13.702642 18.813181 0.000000 10.235113 6.559220 0.000000 15.735526 0.000051 15 N 0.000000 5.874509 4.435042 -0.348828 48.269780 0.52190046E+03 0.12581748E+05 10.856214 7.392666 0.342126 2.108354 0.998580 29.153362 79.353480 0.647004 0.392686 -1.102378 -0.000000 -0.003497 -0.000736 0.003573 0.000000 0.000000 0.086919 0.099923 -0.084952 -0.119059 0.054939 0.064120 13.702657 6.559226 -0.000001 0.000001 18.813197 -10.235126 15.735547 0.000050 16 N 0.000000 1.572891 4.435042 -0.348829 48.269787 0.52190057E+03 0.12581751E+05 10.856214 7.392667 0.342126 2.108354 0.998580 29.153366 79.353488 0.647004 0.392686 -1.102378 -0.000000 0.003497 -0.000736 0.003573 -0.000000 0.000000 -0.086918 0.099923 -0.084952 -0.119059 0.054939 0.064120 13.702658 6.559226 0.000001 0.000001 18.813200 10.235127 15.735547 0.000051 17 N 1.572891 0.000000 2.089957 -0.348831 48.269814 0.52190092E+03 0.12581762E+05 10.856218 7.392669 0.342124 2.108353 0.998580 29.153384 79.353551 0.647004 0.392686 -1.102378 0.003497 0.000000 0.000736 0.003573 -0.000000 0.086918 -0.000000 -0.099922 -0.084951 -0.119059 0.054939 0.064120 13.702663 18.813214 0.000000 -10.235130 6.559228 -0.000000 15.735546 0.000049 18 N 5.874509 0.000000 2.089957 -0.348832 48.269923 0.52190217E+03 0.12581801E+05 10.856239 7.392681 0.342123 2.108353 0.998580 29.153410 79.353677 0.647003 0.392687 -1.102377 -0.003497 0.000000 0.000735 0.003573 -0.000000 -0.086918 0.000000 -0.099922 -0.084952 -0.119058 0.054939 0.064120 13.702690 18.813249 -0.000000 10.235154 6.559239 -0.000000 15.735582 0.000052 19 N 0.000000 5.874509 8.614958 -0.348829 48.269792 0.52190068E+03 0.12581754E+05 10.856214 7.392667 0.342124 2.108353 0.998580 29.153373 79.353503 0.647004 0.392686 -1.102378 -0.000000 -0.003497 0.000735 0.003573 -0.000000 0.000000 -0.086919 0.099923 -0.084952 -0.119059 0.054939 0.064120 13.702656 6.559226 -0.000001 -0.000001 18.813193 10.235126 15.735549 0.000050 20 N 0.000000 1.572891 8.614958 -0.348829 48.269742 0.52190014E+03 0.12581737E+05 10.856204 7.392661 0.342125 2.108354 0.998580 29.153363 79.353448 0.647005 0.392686 -1.102378 -0.000000 0.003496 0.000736 0.003573 0.000000 0.000000 0.086919 0.099923 -0.084952 -0.119059 0.054939 0.064120 13.702643 6.559221 0.000001 -0.000001 18.813176 -10.235114 15.735532 0.000050 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000969 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= 71972 The rms potential error without charges in kcal/mol is= 0.98102 The rms potential error with partial charges in kcal/mol is= 0.38185 The RRMSE value at monopole order= 0.38924 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37088 The RRMSE value at monopole order with cloud penetration is= 0.37805 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21138 The RRMSE value at dipole order= 0.21547 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19731 The RRMSE value at dipole order with cloud penetration= 0.20113 ****************************************************** 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.