20 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.242100 0.000000 0.000000 }, { 0.000000 7.266600 0.000000 }, { 0.000000 0.000000 7.269600 }] Fe 0.000000 0.000000 0.000000 0.447158 Ni 0.000000 3.633300 3.634800 0.095723 H 4.775441 0.000000 5.335159 0.114795 H 4.775441 0.000000 1.934441 0.114795 H 2.466659 0.000000 5.335159 0.114797 H 2.466659 0.000000 1.934441 0.114798 C 0.000000 4.910042 5.001485 0.043379 C 0.000000 2.356558 2.268115 0.043378 C 0.000000 2.356558 5.001485 0.043369 C 0.000000 4.910042 2.268115 0.043369 C 4.322809 0.000000 6.147174 0.042611 C 4.322809 0.000000 1.122426 0.042615 C 2.919291 0.000000 6.147174 0.042593 C 2.919291 0.000000 1.122426 0.042596 N 0.000000 5.776220 5.751708 -0.292893 N 0.000000 1.490380 1.517892 -0.292893 N 0.000000 1.490380 5.751708 -0.292894 N 0.000000 5.776220 1.517892 -0.292894 N 5.016603 0.000000 0.000000 -0.087203 N 2.225497 0.000000 0.000000 -0.087199 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 Fe 0.000000 0.000000 0.000000 0.447158 210.360872 0.36402666E+04 0.13615552E+06 27.685186 19.517123 0.887569 1.995826 0.996316 63.507319 185.053183 0.417325 0.392401 -1.154907 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.115107 0.149131 -0.082409 0.032698 0.049710 34.968468 33.588925 -0.000000 0.000000 37.427875 -0.000006 33.888604 -0.000038 2 Ni 0.000000 3.633300 3.634800 0.095723 260.774169 0.33911477E+04 0.12443478E+06 28.500066 16.907863 0.476013 1.910890 0.995052 62.173806 178.621201 0.528018 0.316127 -1.220743 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.097184 -0.071095 -0.036743 -0.023698 0.060441 38.252696 13.880059 -0.000000 -0.000000 49.966835 -0.000029 50.911195 0.000035 3 H 4.775441 0.000000 5.335159 0.114795 1.075413 0.76042791E+01 0.73828054E+02 1.749134 1.624181 -1.016570 2.408328 0.997981 3.423023 9.578812 0.484954 1.300894 -0.704919 0.025220 -0.000000 -0.041235 0.048336 0.000000 -0.002074 0.000000 0.022654 0.056392 -0.020725 0.001677 0.019048 1.801238 1.825552 0.000000 -0.478333 1.360663 0.000000 2.217497 -0.000012 4 H 4.775441 0.000000 1.934441 0.114795 1.075415 0.76042920E+01 0.73828211E+02 1.749136 1.624182 -1.016572 2.408327 0.997981 3.423025 9.578820 0.484954 1.300894 -0.704919 0.025220 0.000000 0.041235 0.048336 0.000000 0.002074 0.000000 0.022654 0.056392 -0.020726 0.001677 0.019048 1.801240 1.825554 -0.000000 0.478334 1.360664 0.000000 2.217500 -0.000012 5 H 2.466659 0.000000 5.335159 0.114797 1.075400 0.76041777E+01 0.73826829E+02 1.749121 1.624171 -1.016560 2.408334 0.997982 3.423005 9.578748 0.484955 1.300895 -0.704918 -0.025220 0.000000 -0.041235 0.048336 0.000000 0.002074 0.000000 0.022653 0.056391 -0.020725 0.001677 0.019048 1.801223 1.825538 -0.000000 0.478325 1.360656 0.000000 2.217475 -0.000012 6 H 2.466659 0.000000 1.934441 0.114798 1.075403 0.76041964E+01 0.73827055E+02 1.749123 1.624172 -1.016562 2.408333 0.997982 3.423008 9.578759 0.484955 1.300895 -0.704918 -0.025220 -0.000000 0.041235 0.048336 0.000000 -0.002074 -0.000000 0.022653 0.056391 -0.020725 0.001677 0.019048 1.801225 1.825540 0.000000 -0.478326 1.360657 0.000000 2.217478 -0.000012 7 C 0.000000 4.910042 5.001485 0.043379 45.889631 0.49099697E+03 0.11837410E+05 10.989705 7.521609 0.654102 2.159369 0.999818 29.402193 84.138971 0.587969 0.432090 -1.059977 0.000000 -0.010902 0.027171 0.029277 0.000000 0.000000 -0.130768 0.062812 -0.027512 -0.149061 0.035991 0.113070 13.384486 6.368880 0.000001 0.000001 18.072792 9.265624 15.711786 -0.000030 8 C 0.000000 2.356558 2.268115 0.043378 45.889635 0.49099701E+03 0.11837411E+05 10.989706 7.521610 0.654102 2.159369 0.999818 29.402195 84.138977 0.587969 0.432090 -1.059977 0.000000 0.010902 -0.027171 0.029277 0.000000 -0.000000 -0.130768 0.062812 -0.027512 -0.149061 0.035991 0.113070 13.384487 6.368880 -0.000001 -0.000001 18.072792 9.265625 15.711788 -0.000031 9 C 0.000000 2.356558 5.001485 0.043369 45.889790 0.49099875E+03 0.11837465E+05 10.989734 7.521626 0.654097 2.159367 0.999818 29.402246 84.139184 0.587968 0.432090 -1.059977 0.000000 0.010902 0.027171 0.029277 -0.000000 0.000000 0.130768 0.062813 -0.027512 -0.149062 0.035992 0.113070 13.384524 6.368895 -0.000001 0.000001 18.072844 -9.265656 15.711833 -0.000029 10 C 0.000000 4.910042 2.268115 0.043369 45.889771 0.49099853E+03 0.11837458E+05 10.989731 7.521624 0.654098 2.159367 0.999818 29.402240 84.139158 0.587968 0.432090 -1.059977 0.000000 -0.010902 -0.027171 0.029277 0.000000 0.000000 0.130768 0.062813 -0.027513 -0.149062 0.035992 0.113070 13.384520 6.368893 0.000001 -0.000001 18.072839 -9.265653 15.711828 -0.000029 11 C 4.322809 0.000000 6.147174 0.042611 26.159982 0.33155271E+03 0.72770952E+04 7.666340 6.080118 0.292933 2.114298 0.999825 25.758996 71.323573 0.667418 0.418122 -1.064156 0.030822 -0.000000 0.040960 0.051262 -0.000000 -0.015392 -0.000000 -0.068301 0.001541 -0.040223 0.006329 0.033894 8.482982 12.214562 0.000000 -0.009558 4.046185 0.000000 9.188198 -0.000019 12 C 4.322809 0.000000 1.122426 0.042615 26.159924 0.33155185E+03 0.72770706E+04 7.666324 6.080107 0.292938 2.114300 0.999825 25.758963 71.323422 0.667419 0.418121 -1.064156 0.030822 -0.000000 -0.040960 0.051262 0.000000 0.015392 0.000000 -0.068300 0.001541 -0.040223 0.006330 0.033893 8.482963 12.214529 -0.000000 0.009560 4.046177 0.000000 9.188183 -0.000020 13 C 2.919291 0.000000 6.147174 0.042593 26.160387 0.33155930E+03 0.72772804E+04 7.666442 6.080199 0.292905 2.114286 0.999825 25.759231 71.324562 0.667410 0.418125 -1.064153 -0.030823 0.000000 0.040960 0.051262 -0.000000 0.015393 -0.000000 -0.068304 0.001541 -0.040225 0.006330 0.033895 8.483096 12.214746 -0.000000 0.009535 4.046235 0.000000 9.188306 -0.000020 14 C 2.919291 0.000000 1.122426 0.042596 26.160342 0.33155863E+03 0.72772611E+04 7.666429 6.080190 0.292910 2.114287 0.999825 25.759207 71.324443 0.667411 0.418124 -1.064154 -0.030823 -0.000000 -0.040960 0.051262 0.000000 -0.015393 -0.000000 -0.068303 0.001541 -0.040224 0.006330 0.033895 8.483080 12.214717 0.000000 -0.009538 4.046228 0.000000 9.188294 -0.000019 15 N 0.000000 5.776220 5.751708 -0.292893 49.760773 0.59405721E+03 0.14859757E+05 11.305963 8.078846 0.154943 2.040777 0.998734 29.986988 84.383999 0.594321 0.412004 -1.084293 0.000000 0.012488 0.023333 0.026465 0.000000 -0.000000 -0.095074 0.077254 -0.064236 -0.119796 0.049333 0.070463 13.555508 7.684929 0.000001 0.000001 17.624331 9.156321 15.357263 -0.000039 16 N 0.000000 1.490380 1.517892 -0.292893 49.760779 0.59405728E+03 0.14859759E+05 11.305965 8.078848 0.154942 2.040777 0.998734 29.986989 84.384010 0.594321 0.412004 -1.084293 0.000000 -0.012489 -0.023333 0.026465 -0.000000 0.000000 -0.095074 0.077254 -0.064236 -0.119796 0.049333 0.070463 13.555510 7.684930 -0.000001 -0.000001 17.624335 9.156323 15.357267 -0.000039 17 N 0.000000 1.490380 5.751708 -0.292894 49.760717 0.59405628E+03 0.14859729E+05 11.305958 8.078842 0.154942 2.040777 0.998734 29.986965 84.383934 0.594321 0.412004 -1.084292 0.000000 -0.012488 0.023333 0.026465 -0.000000 0.000000 0.095074 0.077254 -0.064236 -0.119796 0.049333 0.070463 13.555502 7.684926 -0.000001 0.000001 17.624324 -9.156318 15.357258 -0.000039 18 N 0.000000 5.776220 1.517892 -0.292894 49.760730 0.59405647E+03 0.14859734E+05 11.305960 8.078844 0.154941 2.040777 0.998734 29.986969 84.383951 0.594321 0.412004 -1.084292 0.000000 0.012488 -0.023333 0.026464 0.000000 0.000000 0.095074 0.077254 -0.064236 -0.119796 0.049333 0.070463 13.555505 7.684927 0.000001 -0.000001 17.624328 -9.156320 15.357261 -0.000040 19 N 5.016603 0.000000 0.000000 -0.087203 31.421207 0.43497432E+03 0.10033809E+05 8.324709 6.767016 0.036908 2.061656 0.999006 25.719916 68.806415 0.672577 0.394786 -1.099313 -0.111768 -0.000000 -0.000000 0.111768 -0.000000 0.000000 -0.000000 -0.119317 0.146544 -0.084083 0.035235 0.048848 9.229500 11.858021 0.000000 0.000002 4.690970 -0.000000 11.139508 -0.000121 20 N 2.225497 0.000000 0.000000 -0.087199 31.420971 0.43497017E+03 0.10033689E+05 8.324662 6.766978 0.036914 2.061660 0.999006 25.719814 68.806050 0.672579 0.394786 -1.099314 0.111769 0.000000 -0.000000 0.111769 0.000000 0.000000 -0.000000 -0.119319 0.146545 -0.084084 0.035235 0.048848 9.229445 11.857934 -0.000000 -0.000002 4.690948 -0.000000 11.139453 -0.000121 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000645 The total net atomic charge of the unit cell is -0.000000 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= 11152 The rms potential error without charges in kcal/mol is= 3.36285 The rms potential error with partial charges in kcal/mol is= 1.60098 The RRMSE value at monopole order= 0.47608 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58638 The RRMSE value at monopole order with cloud penetration is= 0.47174 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.86533 The RRMSE value at dipole order= 0.25732 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84919 The RRMSE value at dipole order with cloud penetration= 0.25252 ****************************************************** 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.