20 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.465300 0.000000 0.000000 }, { 3.240565 6.725284 0.000000 }, { 1.786557 1.122291 12.233603 }] Zn 4.207480 6.177638 3.058401 0.878696 Zn 8.284942 1.669937 9.175202 0.878696 Ni 1.620283 3.362642 0.000000 0.116521 Ni 4.625929 0.561146 6.116802 0.116521 C 1.345748 1.923990 1.149714 0.098210 C 2.722794 4.201541 1.249051 0.116449 C 9.281707 6.909255 4.967087 0.098209 C 6.632170 6.657359 4.867751 0.116449 C 11.146674 5.923585 11.083889 0.098210 C 9.769628 3.646034 10.984552 0.116450 C 3.210715 0.938320 7.266516 0.098210 C 5.860252 1.190216 7.365852 0.116450 N 1.179955 1.018857 1.835407 -0.352401 N 3.408562 4.747696 1.979152 -0.359868 N 10.169084 6.665710 4.281394 -0.352399 N 5.842473 6.276647 4.137649 -0.359867 N 11.312467 6.828718 10.398196 -0.352401 N 9.083860 3.099879 10.254451 -0.359868 N 2.323338 1.181865 7.952209 -0.352399 N 6.649949 1.570928 8.095954 -0.359868 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 4.207480 6.177638 3.058401 0.878696 111.382198 0.16968043E+04 0.52658240E+05 18.553852 13.409691 0.490149 2.013091 0.997419 45.937187 123.597248 0.496632 0.397408 -1.146469 0.008491 -0.013514 -0.000000 0.015960 -0.021312 -0.014711 -0.009241 -0.020545 0.002651 -0.033006 0.009790 0.023217 23.006442 24.774752 4.697246 3.688009 20.248015 2.316764 23.996560 0.000009 2 Zn 8.284942 1.669937 9.175202 0.878696 111.382144 0.16968034E+04 0.52658205E+05 18.553844 13.409686 0.490151 2.013091 0.997419 45.937182 123.597211 0.496632 0.397408 -1.146469 -0.008490 0.013514 0.000000 0.015960 -0.021312 -0.014711 -0.009241 -0.020545 0.002651 -0.033006 0.009789 0.023217 23.006431 24.774741 4.697241 3.688005 20.248004 2.316761 23.996549 0.000009 3 Ni 1.620283 3.362642 0.000000 0.116521 230.724998 0.30518847E+04 0.10861022E+06 26.089322 15.844786 0.689446 1.993253 0.994112 59.560059 166.187500 0.557915 0.308486 -1.233471 0.000000 -0.000000 -0.000000 0.000000 -0.073421 -0.067708 0.041172 0.074877 -0.137046 -0.079646 -0.059572 0.139218 34.919054 23.690155 13.832717 7.540915 43.165673 -4.612496 37.901332 0.000058 4 Ni 4.625929 0.561146 6.116802 0.116521 230.725555 0.30518926E+04 0.10861057E+06 26.089367 15.844809 0.689446 1.993253 0.994112 59.560116 166.187758 0.557914 0.308486 -1.233470 -0.000000 -0.000001 0.000000 0.000001 -0.016471 0.007700 -0.078867 -0.161504 -0.137045 -0.079645 -0.059571 0.139216 34.919117 50.314714 1.003790 -0.881873 16.541247 8.795626 37.901389 0.000057 5 C 1.345748 1.923990 1.149714 0.098210 43.340058 0.45806703E+03 0.10832759E+05 10.559365 7.250987 0.547421 2.134179 0.999937 28.392202 79.968720 0.601727 0.430424 -1.063032 -0.007020 -0.016987 0.013615 0.022874 -0.016077 0.031155 0.113635 0.141478 0.007522 -0.158640 0.062720 0.095921 12.914567 6.922134 2.733591 -1.498625 18.013559 -8.690995 13.808010 -0.000005 6 C 2.722794 4.201541 1.249051 0.116449 42.420084 0.45288066E+03 0.10691666E+05 10.490904 7.257255 0.519141 2.131745 0.999977 28.154092 79.521050 0.594911 0.436106 -1.058363 0.016071 0.009350 0.019446 0.026904 -0.064972 -0.088015 -0.086762 -0.048282 -0.037982 -0.162926 0.064433 0.098493 12.760127 11.576925 5.663775 6.297655 12.561940 5.986124 14.141516 -0.000003 7 C 9.281707 6.909255 4.967087 0.098209 43.340111 0.45806766E+03 0.10832778E+05 10.559375 7.250992 0.547421 2.134179 0.999937 28.392225 79.968813 0.601727 0.430424 -1.063032 0.018350 -0.001049 -0.013615 0.022874 0.045307 0.115894 -0.021260 -0.113309 0.007524 -0.158640 0.062719 0.095921 12.914579 18.061591 -2.633933 -8.480018 6.874119 2.422553 13.808027 -0.000002 8 C 6.632170 6.657359 4.867751 0.116449 42.420166 0.45288174E+03 0.10691699E+05 10.490921 7.257265 0.519139 2.131744 0.999977 28.154108 79.521132 0.594911 0.436106 -1.058363 -0.015400 -0.010419 -0.019446 0.026905 -0.059368 -0.116368 -0.041627 -0.071543 -0.037983 -0.162926 0.064432 0.098494 12.760148 16.806049 3.144150 8.126459 7.332856 3.074910 14.141540 -0.000002 9 C 11.146674 5.923585 11.083889 0.098210 43.340048 0.45806691E+03 0.10832755E+05 10.559363 7.250985 0.547422 2.134180 0.999937 28.392199 79.968706 0.601727 0.430424 -1.063032 0.007020 0.016986 -0.013615 0.022874 -0.016077 0.031155 0.113634 0.141479 0.007522 -0.158640 0.062720 0.095920 12.914565 6.922132 2.733587 -1.498623 18.013552 -8.690994 13.808010 -0.000006 10 C 9.769628 3.646034 10.984552 0.116450 42.420045 0.45288026E+03 0.10691655E+05 10.490899 7.257252 0.519142 2.131745 0.999977 28.154075 79.520992 0.594911 0.436106 -1.058363 -0.016071 -0.009350 -0.019446 0.026904 -0.064972 -0.088015 -0.086763 -0.048282 -0.037983 -0.162926 0.064433 0.098493 12.760120 11.576920 5.663771 6.297651 12.561932 5.986119 14.141508 -0.000003 11 C 3.210715 0.938320 7.266516 0.098210 43.340105 0.45806756E+03 0.10832775E+05 10.559374 7.250992 0.547420 2.134179 0.999937 28.392222 79.968805 0.601727 0.430424 -1.063032 -0.018350 0.001049 0.013616 0.022874 0.045307 0.115894 -0.021260 -0.113309 0.007524 -0.158640 0.062719 0.095921 12.914578 18.061595 -2.633931 -8.480016 6.874117 2.422550 13.808021 -0.000004 12 C 5.860252 1.190216 7.365852 0.116450 42.420144 0.45288126E+03 0.10691685E+05 10.490917 7.257262 0.519139 2.131744 0.999977 28.154097 79.521098 0.594911 0.436106 -1.058363 0.015399 0.010419 0.019447 0.026905 -0.059368 -0.116368 -0.041627 -0.071543 -0.037982 -0.162926 0.064432 0.098494 12.760145 16.806045 3.144149 8.126458 7.332853 3.074909 14.141537 -0.000002 13 N 1.179955 1.018857 1.835407 -0.352401 46.785890 0.54401403E+03 0.13253349E+05 10.652030 7.576121 0.340111 2.104823 0.998735 29.418808 80.532004 0.635442 0.395653 -1.100162 -0.004489 0.005589 -0.000503 0.007186 -0.021140 0.014477 0.087574 0.117197 -0.008463 -0.125240 0.061345 0.063895 12.856805 7.116135 2.480811 -1.850126 17.461766 -8.809141 13.992515 0.000005 14 N 3.408562 4.747696 1.979152 -0.359868 46.122106 0.52573413E+03 0.12708304E+05 10.560356 7.430731 0.368076 2.113438 0.998901 29.393091 80.339033 0.643364 0.393848 -1.100617 -0.004865 -0.006547 -0.002765 0.008612 -0.052586 -0.075334 -0.051071 -0.023277 -0.050652 -0.123105 0.055908 0.067197 12.880450 11.131596 5.573330 5.606377 13.858609 6.936231 13.651144 0.000011 15 N 10.169084 6.665710 4.281394 -0.352399 46.785861 0.54401340E+03 0.13253331E+05 10.652028 7.576118 0.340110 2.104823 0.998735 29.418793 80.531973 0.635441 0.395654 -1.100161 -0.003087 0.006470 0.000501 0.007187 0.032658 0.085178 -0.024972 -0.106097 -0.008458 -0.125240 0.061346 0.063894 12.856803 17.452611 -2.499803 -8.739022 7.125285 2.157178 13.992513 0.000002 16 N 5.842473 6.276647 4.137649 -0.359867 46.122152 0.52573477E+03 0.12708323E+05 10.560364 7.430736 0.368075 2.113438 0.998901 29.393097 80.339065 0.643363 0.393848 -1.100617 0.008010 0.001541 0.002765 0.008613 -0.041871 -0.078709 -0.045697 -0.067750 -0.050651 -0.123104 0.055908 0.067196 12.880460 17.703726 2.406569 8.682305 7.286500 2.039725 13.651154 0.000011 17 N 11.312467 6.828718 10.398196 -0.352401 46.785880 0.54401387E+03 0.13253345E+05 10.652030 7.576120 0.340110 2.104823 0.998735 29.418802 80.531988 0.635441 0.395654 -1.100162 0.004489 -0.005589 0.000502 0.007187 -0.021140 0.014477 0.087574 0.117198 -0.008464 -0.125240 0.061345 0.063896 12.856805 7.116134 2.480809 -1.850125 17.461763 -8.809141 13.992517 0.000005 18 N 9.083860 3.099879 10.254451 -0.359868 46.122079 0.52573391E+03 0.12708296E+05 10.560351 7.430728 0.368077 2.113438 0.998901 29.393088 80.339010 0.643364 0.393847 -1.100617 0.004865 0.006547 0.002764 0.008612 -0.052586 -0.075333 -0.051071 -0.023277 -0.050653 -0.123104 0.055908 0.067197 12.880442 11.131590 5.573326 5.606373 13.858600 6.936225 13.651135 0.000011 19 N 2.323338 1.181865 7.952209 -0.352399 46.785890 0.54401379E+03 0.13253343E+05 10.652033 7.576121 0.340110 2.104823 0.998735 29.418803 80.532011 0.635441 0.395654 -1.100161 0.003087 -0.006471 -0.000501 0.007187 0.032657 0.085178 -0.024973 -0.106096 -0.008456 -0.125240 0.061346 0.063894 12.856809 17.452622 -2.499804 -8.739026 7.125287 2.157178 13.992518 0.000003 20 N 6.649949 1.570928 8.095954 -0.359868 46.122149 0.52573461E+03 0.12708318E+05 10.560362 7.430733 0.368076 2.113438 0.998901 29.393096 80.339047 0.643364 0.393847 -1.100617 -0.008010 -0.001541 -0.002765 0.008613 -0.041871 -0.078710 -0.045697 -0.067750 -0.050652 -0.123104 0.055908 0.067196 12.880458 17.703724 2.406569 8.682305 7.286498 2.039725 13.651152 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000164 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= 40722 The rms potential error without charges in kcal/mol is= 1.69996 The rms potential error with partial charges in kcal/mol is= 0.45899 The RRMSE value at monopole order= 0.27000 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45666 The RRMSE value at monopole order with cloud penetration is= 0.26863 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41170 The RRMSE value at dipole order= 0.24218 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41011 The RRMSE value at dipole order with cloud penetration= 0.24125 ****************************************************** 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.