30 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.960000 0.000000 0.000000 }, { -0.022900 7.717966 0.000000 }, { -0.290937 -0.104058 9.688074 }] Cd 0.000000 0.000000 0.000000 0.887567 Ni 3.468550 3.858983 0.000000 0.115045 H 6.572250 6.998431 2.715180 0.238141 H 4.535905 6.224186 2.001750 0.115111 H 4.096241 0.174437 1.522287 0.104438 H 5.487649 6.494485 4.745219 0.102691 H 2.326863 0.833917 2.781737 0.108702 H 0.073913 0.615477 6.972894 0.238140 H 2.110258 1.389722 7.686324 0.115111 H 2.549922 7.439471 8.165787 0.104437 H 1.158514 1.119423 4.942855 0.102697 H 4.319300 6.779991 6.906337 0.108702 C 4.505719 4.996465 9.283113 0.056501 C 2.310658 5.265663 0.315831 0.070408 C 4.623038 7.290040 2.260228 -0.091366 C 3.967050 7.497739 3.617527 0.100244 C 4.536965 7.005184 4.781065 -0.141006 C 2.770731 0.442017 3.685343 -0.128900 C 2.140444 2.617443 0.404961 0.056500 C 4.335505 2.348245 9.372243 0.070407 C 2.023125 0.323868 7.427846 -0.091368 C 2.679113 0.116169 6.070547 0.100242 C 2.109198 0.608724 4.907009 -0.140987 C 3.875432 7.171891 6.002731 -0.128883 N 5.289742 5.794393 9.077725 -0.367049 N 1.615625 6.153599 0.496998 -0.369776 N 6.070484 -0.055860 2.182723 -0.299465 N 1.356421 1.819515 0.610349 -0.367049 N 5.030538 1.460309 9.191076 -0.369775 N 0.598579 -0.048198 7.505351 -0.299462 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 Cd 0.000000 0.000000 0.000000 0.887567 226.927693 0.50123071E+04 0.19692196E+06 27.833772 21.987927 0.942300 1.985555 0.998325 80.097575 216.317218 0.431010 0.361711 -1.215516 0.000000 0.000000 -0.000000 0.000000 0.015037 -0.006531 -0.040136 0.028827 -0.208482 -0.084818 0.024693 0.060125 33.830118 40.791508 1.045328 -5.014409 34.303510 -1.214022 26.395336 0.107285 2 Ni 3.468550 3.858983 0.000000 0.115045 226.315294 0.30479557E+04 0.10846577E+06 25.687828 15.757273 0.644653 1.974801 0.995315 59.808356 167.029142 0.563427 0.305481 -1.236147 -0.000000 0.000000 0.000001 0.000001 -0.000504 0.061578 -0.006260 0.023266 0.319397 -0.066216 -0.062701 0.128917 34.069344 33.215037 0.828647 -4.417305 55.140818 0.265500 13.852178 0.051014 3 H 6.572250 6.998431 2.715180 0.238141 1.116316 0.90332022E+01 0.92326230E+02 1.863712 1.827007 -1.372169 2.286793 0.994043 3.380970 9.975647 0.432467 1.385702 -0.688110 0.023981 -0.030673 0.017505 0.042689 -0.006974 0.006908 -0.003127 -0.007370 -0.030196 -0.013320 -0.001254 0.014574 1.875305 2.156408 -0.212748 0.198174 1.639507 -0.153757 1.829999 0.001231 4 H 4.535905 6.224186 2.001750 0.115111 1.708004 0.15476993E+02 0.17878050E+03 2.336974 2.270083 -1.450625 2.152148 0.994576 4.364615 13.154442 0.424663 1.248614 -0.714956 -0.002386 -0.043389 -0.006108 0.043882 -0.002418 0.001859 -0.002131 -0.011898 -0.031036 -0.010822 -0.001044 0.011866 2.377618 1.941841 0.133720 0.032648 2.918355 0.555563 2.272658 0.037464 5 H 4.096241 0.174437 1.522287 0.104438 1.325807 0.10927241E+02 0.11739920E+03 2.075547 1.984568 -1.540284 2.126024 0.990207 4.391316 13.384735 0.421792 1.351614 -0.690809 -0.020487 0.031737 -0.026901 0.046375 -0.002580 0.007835 -0.005830 0.003149 0.000616 -0.008388 -0.003002 0.011390 2.140769 1.987268 -0.257995 0.283475 1.972945 -0.425192 2.462093 -0.001663 6 H 5.487649 6.494485 4.745219 0.102691 1.752415 0.14732962E+02 0.16515352E+03 2.233425 2.115423 -1.154939 2.286731 0.997348 3.911790 10.961651 0.479703 1.139031 -0.744628 0.036726 -0.026153 0.003128 0.045195 -0.019774 0.000296 -0.003373 0.014761 0.022452 -0.025057 0.007232 0.017826 2.258893 2.854446 -0.487246 -0.092596 1.927261 0.011263 1.994974 0.001733 7 H 2.326863 0.833917 2.781737 0.108702 1.533010 0.12137408E+02 0.13302031E+03 2.216471 2.041632 -1.559841 2.106553 0.993039 4.415017 13.311579 0.433964 1.287835 -0.703676 -0.020795 0.019626 -0.036683 0.046511 -0.012768 -0.001434 -0.003707 0.012639 0.018338 -0.017938 0.006631 0.011307 2.312047 2.049491 -0.233864 0.444243 1.861943 -0.454313 3.024707 0.000517 8 H 0.073913 0.615477 6.972894 0.238140 1.116322 0.90332603E+01 0.92326970E+02 1.863718 1.827013 -1.372172 2.286792 0.994043 3.380978 9.975678 0.432466 1.385702 -0.688110 -0.023981 0.030673 -0.017505 0.042689 -0.006974 0.006908 -0.003127 -0.007370 -0.030196 -0.013320 -0.001254 0.014574 1.875311 2.156416 -0.212749 0.198176 1.639512 -0.153757 1.830005 0.001232 9 H 2.110258 1.389722 7.686324 0.115111 1.708007 0.15477030E+02 0.17878105E+03 2.336978 2.270087 -1.450629 2.152146 0.994576 4.364619 13.154464 0.424662 1.248615 -0.714956 0.002386 0.043389 0.006108 0.043882 -0.002418 0.001859 -0.002131 -0.011898 -0.031036 -0.010822 -0.001044 0.011866 2.377622 1.941844 0.133721 0.032648 2.918360 0.555565 2.272662 0.037465 10 H 2.549922 7.439471 8.165787 0.104437 1.325809 0.10927261E+02 0.11739948E+03 2.075550 1.984570 -1.540286 2.126023 0.990207 4.391321 13.384757 0.421792 1.351615 -0.690809 0.020487 -0.031737 0.026901 0.046375 -0.002580 0.007835 -0.005830 0.003149 0.000616 -0.008388 -0.003002 0.011390 2.140771 1.987270 -0.257995 0.283476 1.972948 -0.425192 2.462096 -0.001662 11 H 1.158514 1.119423 4.942855 0.102697 1.752415 0.14732955E+02 0.16515336E+03 2.233420 2.115417 -1.154937 2.286732 0.997348 3.911788 10.961629 0.479706 1.139026 -0.744629 -0.036726 0.026153 -0.003128 0.045195 -0.019774 0.000296 -0.003374 0.014762 0.022452 -0.025058 0.007232 0.017826 2.258888 2.854441 -0.487246 -0.092596 1.927256 0.011263 1.994968 0.001732 12 H 4.319300 6.779991 6.906337 0.108702 1.533023 0.12137519E+02 0.13302180E+03 2.216480 2.041639 -1.559843 2.106551 0.993039 4.415030 13.311618 0.433964 1.287831 -0.703677 0.020795 -0.019626 0.036683 0.046511 -0.012769 -0.001434 -0.003707 0.012640 0.018339 -0.017938 0.006631 0.011307 2.312057 2.049498 -0.233866 0.444248 1.861949 -0.454318 3.024724 0.000517 13 C 4.505719 4.996465 9.283113 0.056501 41.331546 0.48353243E+03 0.11622195E+05 10.308585 7.497628 0.581569 2.139614 0.999939 29.212833 83.689346 0.584507 0.435967 -1.056766 0.018039 -0.004936 -0.015940 0.024573 -0.125555 0.022487 0.025525 0.015308 0.159769 -0.157891 0.058701 0.099190 12.227993 13.417805 7.450945 -1.485958 16.430551 -1.509735 6.835621 0.001754 14 C 2.310658 5.265663 0.315831 0.070408 41.459924 0.47904682E+03 0.11492562E+05 10.342749 7.478463 0.552529 2.134265 0.999968 29.041204 83.236574 0.583162 0.437802 -1.055199 -0.020169 0.007042 -0.003448 0.021639 0.119694 0.017300 -0.029373 0.058405 0.183520 -0.158978 0.065614 0.093365 12.268354 12.611147 -7.194771 -0.995124 17.755193 1.396509 6.438722 0.001243 15 C 4.623038 7.290040 2.260228 -0.091366 32.109018 0.46886915E+03 0.11282014E+05 8.874764 7.204691 -0.265087 1.909908 0.997123 29.625608 87.390557 0.613142 0.415155 -1.060410 0.076804 0.048779 0.037553 0.098430 0.016738 -0.006449 -0.000376 0.028531 -0.107554 -0.036497 -0.003897 0.040393 10.194920 10.933263 -0.119112 -2.972235 7.016501 0.713016 12.634995 0.015933 16 C 3.967050 7.497739 3.617527 0.100244 34.061095 0.41753666E+03 0.96943116E+04 9.291130 6.898667 -0.065590 1.987303 0.999358 26.707726 75.705741 0.617187 0.427432 -1.059822 0.009189 -0.000410 -0.027051 0.028572 0.017738 -0.043376 0.004639 0.002952 0.078932 -0.048934 -0.006244 0.055178 10.988937 10.656048 -2.510585 -3.048374 5.781238 0.079806 16.529523 0.046271 17 C 4.536965 7.005184 4.781065 -0.141006 36.544025 0.48386725E+03 0.11654353E+05 9.438763 7.238447 0.152537 2.006416 0.999854 30.347168 87.570269 0.626251 0.406065 -1.073665 -0.027012 -0.000889 0.027206 0.038349 -0.022966 -0.004425 0.004928 0.000631 -0.047310 -0.016782 -0.014990 0.031772 10.691217 10.052417 -2.146338 -1.846618 5.769552 -0.571131 16.251683 0.005378 18 C 2.770731 0.442017 3.685343 -0.128900 37.682608 0.49939761E+03 0.12151995E+05 9.770286 7.446529 0.129346 2.005712 0.999469 30.386336 88.804034 0.604522 0.416383 -1.064475 -0.005773 -0.001393 0.038345 0.038802 0.002092 0.015559 -0.008106 -0.026787 0.025057 -0.025698 0.005878 0.019820 11.124608 11.390968 -2.795454 -2.395168 6.271821 -0.248706 15.711035 0.002922 19 C 2.140444 2.617443 0.404961 0.056500 41.331559 0.48353261E+03 0.11622201E+05 10.308587 7.497629 0.581569 2.139614 0.999939 29.212838 83.689361 0.584507 0.435967 -1.056766 -0.018039 0.004936 0.015940 0.024573 -0.125555 0.022487 0.025525 0.015308 0.159768 -0.157891 0.058701 0.099190 12.227995 13.417806 7.450947 -1.485957 16.430556 -1.509735 6.835622 0.001755 20 C 4.335505 2.348245 9.372243 0.070407 41.459912 0.47904667E+03 0.11492557E+05 10.342746 7.478461 0.552531 2.134266 0.999968 29.041200 83.236546 0.583162 0.437802 -1.055199 0.020169 -0.007042 0.003448 0.021639 0.119694 0.017300 -0.029373 0.058405 0.183521 -0.158979 0.065614 0.093365 12.268350 12.611143 -7.194768 -0.995124 17.755187 1.396509 6.438720 0.001243 21 C 2.023125 0.323868 7.427846 -0.091368 32.109095 0.46887058E+03 0.11282059E+05 8.874782 7.204704 -0.265092 1.909905 0.997123 29.625676 87.390854 0.613141 0.415155 -1.060409 -0.076804 -0.048780 -0.037553 0.098430 0.016738 -0.006449 -0.000376 0.028530 -0.107555 -0.036497 -0.003897 0.040393 10.194940 10.933290 -0.119112 -2.972242 7.016514 0.713019 12.635017 0.015938 22 C 2.679113 0.116169 6.070547 0.100242 34.061278 0.41753927E+03 0.96943867E+04 9.291163 6.898689 -0.065594 1.987300 0.999358 26.707797 75.705984 0.617186 0.427432 -1.059822 -0.009189 0.000410 0.027050 0.028571 0.017738 -0.043377 0.004639 0.002954 0.078934 -0.048934 -0.006245 0.055179 10.988980 10.656087 -2.510594 -3.048401 5.781255 0.079812 16.529597 0.046268 23 C 2.109198 0.608724 4.907009 -0.140987 36.543544 0.48385953E+03 0.11654116E+05 9.438663 7.238376 0.152561 2.006426 0.999854 30.346926 87.569245 0.626256 0.406064 -1.073667 0.027012 0.000888 -0.027207 0.038349 -0.022966 -0.004425 0.004927 0.000632 -0.047309 -0.016781 -0.014990 0.031772 10.691101 10.052317 -2.146317 -1.846599 5.769498 -0.571121 16.251489 0.005380 24 C 3.875432 7.171891 6.002731 -0.128883 37.682066 0.49938855E+03 0.12151713E+05 9.770174 7.446444 0.129373 2.005723 0.999469 30.386068 88.802882 0.604528 0.416381 -1.064477 0.005773 0.001394 -0.038345 0.038802 0.002092 0.015559 -0.008106 -0.026785 0.025058 -0.025697 0.005877 0.019820 11.124480 11.390831 -2.795420 -2.395131 6.271754 -0.248709 15.710855 0.002924 25 N 5.289742 5.794393 9.077725 -0.367049 44.957111 0.60653440E+03 0.15242973E+05 10.562907 8.154603 0.095892 2.020611 0.997152 30.695798 86.433759 0.592803 0.411132 -1.085432 -0.003294 -0.028526 -0.005311 0.029202 -0.102008 0.037739 0.031287 -0.005376 0.183289 -0.144225 0.068251 0.075974 12.258019 13.937081 6.991949 -0.614793 14.911257 -1.003764 7.925719 0.007138 26 N 1.615625 6.153599 0.496998 -0.369776 45.621899 0.61388818E+03 0.15460715E+05 10.622799 8.182758 0.148691 2.038714 0.997139 30.625885 86.080947 0.594599 0.409017 -1.087790 0.007752 -0.017613 -0.012358 0.022870 0.092303 0.031486 -0.024283 0.038929 0.186195 -0.133056 0.056990 0.076066 12.295559 13.730054 -6.954604 -0.314976 15.704045 0.711637 7.452577 0.014121 27 N 6.070484 -0.055860 2.182723 -0.299465 34.467477 0.57598328E+03 0.14245264E+05 8.852018 7.736621 0.215817 2.083410 0.996437 29.001253 80.197375 0.635509 0.389694 -1.103466 -0.136235 -0.051980 0.086804 0.169697 -0.062136 0.029734 0.128012 0.025980 0.000421 -0.159746 0.033376 0.126370 9.717124 14.254921 0.723445 -1.763362 6.221373 -1.126369 8.675080 0.782449 28 N 1.356421 1.819515 0.610349 -0.367049 44.957072 0.60653378E+03 0.15242953E+05 10.562900 8.154598 0.095894 2.020612 0.997152 30.695785 86.433704 0.592803 0.411132 -1.085432 0.003294 0.028526 0.005311 0.029202 -0.102008 0.037739 0.031287 -0.005376 0.183289 -0.144225 0.068251 0.075974 12.258010 13.937070 6.991944 -0.614793 14.911247 -1.003763 7.925713 0.007137 29 N 5.030538 1.460309 9.191076 -0.369775 45.621853 0.61388742E+03 0.15460690E+05 10.622790 8.182752 0.148693 2.038715 0.997139 30.625869 86.080875 0.594600 0.409017 -1.087790 -0.007752 0.017613 0.012358 0.022870 0.092303 0.031486 -0.024283 0.038929 0.186196 -0.133056 0.056990 0.076066 12.295548 13.730042 -6.954598 -0.314977 15.704031 0.711637 7.452571 0.014121 30 N 0.598579 -0.048198 7.505351 -0.299462 34.467445 0.57598257E+03 0.14245243E+05 8.852014 7.736616 0.215818 2.083410 0.996437 29.001239 80.197344 0.635509 0.389694 -1.103466 0.136236 0.051979 -0.086804 0.169697 -0.062137 0.029734 0.128013 0.025978 0.000419 -0.159747 0.033376 0.126371 9.717119 14.254916 0.723443 -1.763355 6.221371 -1.126370 8.675071 0.782445 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.991284 The total net atomic charge of the unit cell is -0.000002 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= 15410 The rms potential error without charges in kcal/mol is= 2.79385 The rms potential error with partial charges in kcal/mol is= 0.70413 The RRMSE value at monopole order= 0.25203 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71214 The RRMSE value at monopole order with cloud penetration is= 0.25490 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45173 The RRMSE value at dipole order= 0.16169 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43592 The RRMSE value at dipole order with cloud penetration= 0.15603 ****************************************************** 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.