32 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.582000 0.000000 0.000000 }, { -2.261170 11.525282 0.000000 }, { 0.000000 0.000000 12.979000 }] Cu 6.742257 7.447752 10.400202 0.456377 Cu -1.592081 10.386469 6.356206 0.538503 Cu 2.738988 9.840171 3.910702 0.456379 Cu 2.491326 6.901454 12.845706 0.538518 Cu -0.421427 4.077530 2.578798 0.456379 Cu 7.912911 1.138813 6.622794 0.538507 Cu 3.581842 1.685111 9.068298 0.456387 Cu 3.829504 4.623828 0.133294 0.538512 C 4.170662 6.667376 11.864104 -0.087000 C 6.763534 8.459557 8.786783 -0.048613 C -0.245514 7.104184 11.339752 -0.040334 C 5.310583 10.620547 5.374604 -0.086997 C 2.717711 8.828366 2.297283 -0.048608 C 1.144759 10.183739 4.850252 -0.040337 C 2.150168 4.857906 1.114896 -0.086995 C -0.442704 3.065725 4.192217 -0.048610 C 6.566344 4.421098 1.639248 -0.040333 C 1.010247 0.904735 7.604396 -0.086992 C 3.603119 2.696916 10.681717 -0.048614 C 5.176071 1.341543 8.128748 -0.040338 N 5.096880 6.880593 11.252793 -0.240469 N -1.731317 9.139549 7.888636 -0.284818 N 0.779291 7.007371 11.880977 -0.293657 N 4.384365 10.407330 4.763293 -0.240467 N 2.630562 8.148374 1.399136 -0.284825 N 0.119954 10.280552 5.391477 -0.293655 N 1.223950 4.644689 1.726207 -0.240476 N 8.052147 2.385733 5.090364 -0.284821 N 5.541539 4.517911 1.098023 -0.293654 N 1.936465 1.117952 8.215707 -0.240475 N 3.690268 3.376908 11.579864 -0.284819 N 6.200876 1.244730 7.587523 -0.293655 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 Cu 6.742257 7.447752 10.400202 0.456377 99.590118 0.13447557E+04 0.39502191E+05 18.322029 12.690157 1.023454 2.134934 0.998547 50.422138 133.376274 0.464308 0.449078 -1.108411 -0.113419 -0.041584 0.040949 0.127554 -0.007076 -0.011609 0.115799 -0.181082 -0.113600 -0.102931 -0.070687 0.173618 23.713956 27.474385 1.626622 -0.367837 17.096534 -10.254653 26.570950 0.382866 2 Cu -1.592081 10.386469 6.356206 0.538503 94.502131 0.14505099E+04 0.43257165E+05 17.725325 13.188389 1.157511 2.186384 0.998098 48.903895 128.723864 0.456746 0.449670 -1.112289 0.106380 -0.064917 0.037113 0.130032 0.053374 0.044877 0.060537 -0.011367 0.025477 -0.060711 -0.046126 0.106837 22.152328 27.636265 -2.070111 0.405917 17.792931 -3.438581 21.027789 0.414550 3 Cu 2.738988 9.840171 3.910702 0.456379 99.590129 0.13447537E+04 0.39502147E+05 18.322121 12.690211 1.023423 2.134927 0.998547 50.421786 133.375716 0.464303 0.449083 -1.108407 0.113444 0.041591 0.040953 0.127579 -0.007081 0.011580 -0.115747 -0.181004 -0.113550 -0.102874 -0.070667 0.173541 23.714086 27.474499 1.626621 0.367827 17.096633 10.254735 26.571126 0.382889 4 Cu 2.491326 6.901454 12.845706 0.538518 94.501242 0.14504914E+04 0.43256460E+05 17.725194 13.188285 1.157549 2.186397 0.998098 48.903667 128.722884 0.456749 0.449669 -1.112290 -0.106383 0.064913 0.037113 0.130032 0.053370 -0.044879 -0.060523 -0.011354 0.025479 -0.060701 -0.046123 0.106825 22.152170 27.636069 -2.070092 -0.405902 17.792793 3.438572 21.027649 0.414484 5 Cu -0.421427 4.077530 2.578798 0.456379 99.590652 0.13447601E+04 0.39502369E+05 18.322146 12.690211 1.023436 2.134931 0.998547 50.422024 133.376264 0.464305 0.449080 -1.108409 0.113421 0.041582 -0.040952 0.127556 -0.007076 -0.011607 0.115790 -0.181064 -0.113592 -0.102923 -0.070680 0.173603 23.714146 27.474621 1.626645 -0.367855 17.096641 -10.254747 26.571175 0.382918 6 Cu 7.912911 1.138813 6.622794 0.538507 94.501930 0.14505012E+04 0.43256869E+05 17.725368 13.188394 1.157508 2.186385 0.998098 48.903606 128.723313 0.456743 0.449673 -1.112286 -0.106388 0.064910 -0.037116 0.130036 0.053368 0.044887 0.060511 -0.011320 0.025490 -0.060698 -0.046121 0.106819 22.152418 27.636429 -2.070122 0.405902 17.792944 -3.438623 21.027880 0.414602 7 Cu 3.581842 1.685111 9.068298 0.456387 99.590406 0.13447530E+04 0.39502121E+05 18.322150 12.690199 1.023424 2.134927 0.998547 50.421797 133.375714 0.464304 0.449082 -1.108408 -0.113432 -0.041585 -0.040955 0.127567 -0.007079 0.011596 -0.115768 -0.181032 -0.113565 -0.102897 -0.070673 0.173571 23.714167 27.474623 1.626631 0.367833 17.096656 10.254776 26.571221 0.382961 8 Cu 3.829504 4.623828 0.133294 0.538512 94.501546 0.14504930E+04 0.43256578E+05 17.725365 13.188389 1.157483 2.186379 0.998098 48.903365 128.722776 0.456741 0.449675 -1.112284 0.106389 -0.064910 -0.037115 0.130036 0.053370 -0.044888 -0.060510 -0.011323 0.025489 -0.060698 -0.046122 0.106820 22.152416 27.636408 -2.070115 -0.405905 17.792948 3.438635 21.027891 0.414545 9 C 4.170662 6.667376 11.864104 -0.087000 48.191906 0.57101568E+03 0.14271017E+05 11.316985 8.037076 0.445005 2.068251 0.999857 31.675084 91.760656 0.577723 0.424208 -1.066740 0.062153 0.022173 -0.051001 0.083401 -0.055047 0.165125 0.056282 -0.217715 0.070705 -0.245986 0.104314 0.141672 13.953372 20.505751 2.232470 -8.432008 8.970760 -1.972599 12.383605 0.050309 10 C 6.763534 8.459557 8.786783 -0.048613 48.357482 0.52016212E+03 0.12694144E+05 11.333103 7.649026 0.429487 2.065930 0.999850 30.835595 88.128847 0.595027 0.421798 -1.068789 0.002539 0.040964 -0.060692 0.073267 -0.002944 0.005199 0.142344 0.113255 -0.241700 -0.194496 0.096276 0.098220 14.412097 6.972526 0.606973 -0.783999 14.672125 -10.731942 21.591640 0.033801 11 C -0.245514 7.104184 11.339752 -0.040334 48.606103 0.54657677E+03 0.13494427E+05 11.341374 7.833306 0.424055 2.062594 0.999834 31.026892 88.963999 0.589295 0.420989 -1.070139 0.056736 -0.016963 0.039683 0.071285 0.024229 -0.127802 0.008555 -0.204649 0.071639 -0.192708 0.090085 0.102623 14.008268 22.714315 -2.692778 8.663860 7.499751 -1.809695 11.810739 0.045796 12 C 5.310583 10.620547 5.374604 -0.086997 48.191524 0.57101048E+03 0.14270855E+05 11.316933 8.037041 0.445017 2.068256 0.999857 31.674920 91.760070 0.577724 0.424209 -1.066740 -0.062152 -0.022177 -0.051002 0.083402 -0.055051 -0.165127 -0.056279 -0.217710 0.070715 -0.245987 0.104317 0.141670 13.953305 20.505647 2.232462 8.431965 8.970717 1.972592 12.383551 0.050305 13 C 2.717711 8.828366 2.297283 -0.048608 48.357495 0.52016133E+03 0.12694133E+05 11.333172 7.649065 0.429443 2.065920 0.999850 30.835431 88.128715 0.595019 0.421803 -1.068785 -0.002528 -0.040959 -0.060691 0.073262 -0.002933 -0.005187 -0.142340 0.113263 -0.241717 -0.194495 0.096277 0.098219 14.412195 6.972564 0.606975 0.784002 14.672222 10.732025 21.591797 0.033787 14 C 1.144759 10.183739 4.850252 -0.040337 48.606404 0.54658027E+03 0.13494545E+05 11.341469 7.833365 0.424004 2.062578 0.999834 31.026879 88.964274 0.589288 0.420992 -1.070136 -0.056725 0.016968 0.039685 0.071278 0.024237 0.127808 -0.008557 -0.204637 0.071613 -0.192709 0.090082 0.102627 14.008393 22.714519 -2.692812 -8.663953 7.499810 1.809720 11.810849 0.045787 15 C 2.150168 4.857906 1.114896 -0.086995 48.191833 0.57101370E+03 0.14270969E+05 11.317031 8.037099 0.444999 2.068252 0.999857 31.674944 91.760541 0.577718 0.424212 -1.066736 -0.062146 -0.022174 0.051000 0.083396 -0.055043 0.165127 0.056280 -0.217709 0.070706 -0.245984 0.104311 0.141672 13.953442 20.505873 2.232476 -8.432064 8.970789 -1.972603 12.383664 0.050310 16 C -0.442704 3.065725 4.192217 -0.048610 48.357528 0.52016171E+03 0.12694141E+05 11.333155 7.649051 0.429486 2.065933 0.999850 30.835485 88.128769 0.595022 0.421801 -1.068786 -0.002539 -0.040964 0.060691 0.073266 -0.002942 0.005198 0.142342 0.113258 -0.241701 -0.194494 0.096275 0.098219 14.412178 6.972556 0.606978 -0.784007 14.672191 -10.732011 21.591786 0.033787 17 C 6.566344 4.421098 1.639248 -0.040333 48.606308 0.54657885E+03 0.13494497E+05 11.341428 7.833332 0.424058 2.062596 0.999834 31.026900 88.964197 0.589292 0.420990 -1.070138 -0.056734 0.016960 -0.039682 0.071281 0.024229 -0.127801 0.008555 -0.204640 0.071642 -0.192704 0.090082 0.102622 14.008351 22.714468 -2.692793 8.663923 7.499781 -1.809704 11.810803 0.045789 18 C 1.010247 0.904735 7.604396 -0.086992 48.191693 0.57101170E+03 0.14270907E+05 11.317014 8.037087 0.444989 2.068249 0.999857 31.674881 91.760333 0.577718 0.424213 -1.066736 0.062146 0.022174 0.051001 0.083396 -0.055043 -0.165128 -0.056278 -0.217709 0.070708 -0.245984 0.104312 0.141672 13.953422 20.505846 2.232478 8.432051 8.970775 1.972603 12.383644 0.050303 19 C 3.603119 2.696916 10.681717 -0.048614 48.358194 0.52016948E+03 0.12694384E+05 11.333281 7.649124 0.429453 2.065920 0.999850 30.835671 88.129636 0.595017 0.421803 -1.068785 0.002533 0.040961 0.060690 0.073263 -0.002938 -0.005193 -0.142340 0.113261 -0.241708 -0.194494 0.096275 0.098219 14.412352 6.972626 0.606981 0.784011 14.672368 10.732161 21.592062 0.033786 20 C 5.176071 1.341543 8.128748 -0.040338 48.606856 0.54658532E+03 0.13494705E+05 11.341546 7.833404 0.424014 2.062580 0.999834 31.027018 88.964876 0.589286 0.420992 -1.070135 0.056729 -0.016963 -0.039686 0.071280 0.024232 0.127805 -0.008557 -0.204636 0.071633 -0.192706 0.090082 0.102625 14.008507 22.714728 -2.692835 -8.664038 7.499856 1.809734 11.810937 0.045788 21 N 5.096880 6.880593 11.252793 -0.240469 48.003928 0.54032867E+03 0.13262135E+05 11.277382 7.809769 -0.132407 1.960377 0.997546 29.391687 83.211172 0.589523 0.423301 -1.071877 0.003541 0.004366 -0.001921 0.005941 -0.024714 0.083624 0.023095 -0.111121 -0.014891 -0.122312 0.056423 0.065889 14.074306 21.122297 4.533139 -8.657377 8.770722 -3.039339 12.329900 0.011672 22 N -1.731317 9.139549 7.888636 -0.284818 49.446263 0.56469340E+03 0.13985094E+05 11.383076 7.921167 -0.045438 1.974980 0.998065 30.030329 84.830872 0.593549 0.416675 -1.078325 0.009993 -0.002462 -0.001597 0.010415 0.006837 0.003874 0.096190 0.081019 -0.167629 -0.132828 0.058392 0.074436 14.178066 7.079850 0.753839 -0.934668 15.134586 -10.302709 20.319762 0.023661 23 N 0.779291 7.007371 11.880977 -0.293657 51.317661 0.59472573E+03 0.14894090E+05 11.596167 8.076538 -0.042211 1.971106 0.997932 30.372068 85.770503 0.594626 0.411306 -1.083775 -0.004972 0.004499 0.003307 0.007477 0.026402 -0.068165 0.010763 -0.135759 0.081897 -0.119010 0.057676 0.061334 14.324515 23.402599 -1.994950 8.884655 7.548161 -1.256565 12.022783 0.023231 24 N 4.384365 10.407330 4.763293 -0.240467 48.003618 0.54032444E+03 0.13262009E+05 11.277362 7.809755 -0.132423 1.960375 0.997546 29.391514 83.210689 0.589522 0.423303 -1.071875 -0.003541 -0.004366 -0.001922 0.005941 -0.024715 -0.083623 -0.023088 -0.111108 -0.014881 -0.122306 0.056428 0.065878 14.074283 21.122258 4.533131 8.657366 8.770706 3.039336 12.329885 0.011655 25 N 2.630562 8.148374 1.399136 -0.284825 49.446508 0.56469666E+03 0.13985196E+05 11.383119 7.921191 -0.045434 1.974980 0.998065 30.030402 84.831178 0.593548 0.416675 -1.078325 -0.009995 0.002461 -0.001597 0.010417 0.006841 -0.003870 -0.096187 0.081027 -0.167639 -0.132828 0.058389 0.074439 14.178127 7.079874 0.753843 0.934673 15.134649 10.302763 20.319859 0.023668 26 N 0.119954 10.280552 5.391477 -0.293655 51.316791 0.59471436E+03 0.14893726E+05 11.596016 8.076441 -0.042172 1.971121 0.997932 30.371822 85.769441 0.594632 0.411304 -1.083776 0.004969 -0.004500 0.003306 0.007474 0.026406 0.068166 -0.010762 -0.135755 0.081887 -0.119010 0.057673 0.061337 14.324319 23.402260 -1.994924 -8.884519 7.548071 1.256549 12.022626 0.023212 27 N 1.223950 4.644689 1.726207 -0.240476 48.004391 0.54033388E+03 0.13262305E+05 11.277495 7.809832 -0.132410 1.960376 0.997546 29.391753 83.211692 0.589518 0.423304 -1.071874 -0.003542 -0.004370 0.001922 0.005944 -0.024714 0.083624 0.023094 -0.111117 -0.014892 -0.122310 0.056423 0.065887 14.074467 21.122561 4.533196 -8.657497 8.770804 -3.039377 12.330035 0.011655 28 N 8.052147 2.385733 5.090364 -0.284821 49.446663 0.56469781E+03 0.13985242E+05 11.383185 7.921230 -0.045457 1.974975 0.998065 30.030353 84.831291 0.593542 0.416678 -1.078322 -0.009994 0.002460 0.001597 0.010416 0.006839 0.003872 0.096188 0.081023 -0.167633 -0.132827 0.058390 0.074438 14.178220 7.079914 0.753849 -0.934682 15.134730 -10.302840 20.320018 0.023646 29 N 5.541539 4.517911 1.098023 -0.293654 51.317729 0.59472549E+03 0.14894095E+05 11.596234 8.076573 -0.042221 1.971106 0.997932 30.371952 85.770455 0.594620 0.411310 -1.083771 0.004969 -0.004501 -0.003308 0.007476 0.026402 -0.068164 0.010763 -0.135754 0.081902 -0.119008 0.057674 0.061334 14.324615 23.402784 -1.994960 8.884732 7.548198 -1.256569 12.022861 0.023215 30 N 1.936465 1.117952 8.215707 -0.240475 48.004323 0.54033271E+03 0.13262271E+05 11.277499 7.809833 -0.132427 1.960372 0.997546 29.391692 83.211552 0.589516 0.423305 -1.071874 0.003543 0.004370 0.001921 0.005945 -0.024713 -0.083624 -0.023091 -0.111110 -0.014888 -0.122307 0.056425 0.065882 14.074477 21.122579 4.533203 8.657506 8.770808 3.039381 12.330043 0.011648 31 N 3.690268 3.376908 11.579864 -0.284819 49.446614 0.56469698E+03 0.13985217E+05 11.383179 7.921223 -0.045446 1.974979 0.998065 30.030340 84.831261 0.593543 0.416678 -1.078322 0.009994 -0.002460 0.001598 0.010416 0.006841 -0.003871 -0.096185 0.081024 -0.167634 -0.132826 0.058387 0.074438 14.178216 7.079909 0.753847 0.934680 15.134727 10.302838 20.320011 0.023657 32 N 6.200876 1.244730 7.587523 -0.293655 51.317568 0.59472344E+03 0.14894025E+05 11.596180 8.076537 -0.042199 1.971112 0.997932 30.371967 85.770325 0.594624 0.411307 -1.083773 -0.004970 0.004502 -0.003307 0.007477 0.026404 0.068165 -0.010763 -0.135750 0.081899 -0.119007 0.057673 0.061334 14.324547 23.402669 -1.994953 -8.884686 7.548166 1.256565 12.022807 0.023205 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.943491 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= 136996 The rms potential error without charges in kcal/mol is= 1.59596 The rms potential error with partial charges in kcal/mol is= 0.54350 The RRMSE value at monopole order= 0.34055 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53298 The RRMSE value at monopole order with cloud penetration is= 0.33396 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19560 The RRMSE value at dipole order= 0.12256 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18193 The RRMSE value at dipole order with cloud penetration= 0.11400 ****************************************************** 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.