34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.450500 0.000000 0.000000 }, { 1.021255 9.395158 0.000000 }, { 0.427194 0.383274 16.426677 }] Cu 2.003322 4.817799 8.257033 0.501282 Cu 6.106474 8.499107 16.382982 0.501278 Cu 8.895627 4.960633 8.169644 0.501280 Cu 4.792475 1.279325 0.043695 0.501280 Cu 4.480533 5.754334 4.106669 0.256028 Cu 6.418416 4.024098 12.320008 0.256029 Cu 4.408378 6.264467 12.320008 0.248482 Cu 6.490571 3.513965 4.106669 0.248481 Cu 0.213597 0.191637 8.213338 0.475128 Cu 0.000000 0.000000 0.000000 0.475131 C 0.926713 3.170257 8.389597 -0.067345 C 3.582121 5.182814 5.600018 -0.024663 C 3.527628 5.619086 10.845056 -0.027316 C 7.860711 9.391373 16.250419 -0.067342 C 5.145792 6.585724 2.613320 -0.024663 C 5.145157 7.070318 13.794959 -0.027316 C 9.972236 6.608175 8.037080 -0.067345 C 7.316828 4.595618 10.826659 -0.024662 C 7.371321 4.159346 5.581621 -0.027316 C 3.038238 0.387059 0.176258 -0.067342 C 5.753157 3.192708 13.813357 -0.024662 C 5.753792 2.708114 2.631718 -0.027316 N 0.668428 2.064860 8.431485 -0.288414 N 2.996743 5.002201 6.564757 -0.293107 N 2.969004 5.320370 9.896909 -0.290256 N 8.987545 9.528692 16.208531 -0.288418 N 5.388606 7.148157 1.648581 -0.293105 N 5.502491 7.593390 14.743107 -0.290254 N 10.230521 7.713572 7.995192 -0.288415 N 7.902206 4.776231 9.861920 -0.293109 N 7.929945 4.458062 6.529768 -0.290255 N 1.911404 0.249740 0.218146 -0.288417 N 5.510343 2.630275 14.778096 -0.293108 N 5.396458 2.185042 1.683570 -0.290254 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 2.003322 4.817799 8.257033 0.501282 100.918299 0.15142621E+04 0.45664384E+05 18.527941 13.456014 1.131498 2.171907 0.998013 49.714095 131.754987 0.452967 0.448397 -1.112644 0.113589 0.064218 -0.004117 0.130550 -0.030544 0.001585 -0.012231 -0.146183 -0.152319 -0.054132 -0.051440 0.105572 24.109940 24.575634 5.745507 0.020438 22.126444 0.628618 25.627743 0.319108 2 Cu 6.106474 8.499107 16.382982 0.501278 100.918178 0.15142595E+04 0.45664301E+05 18.527967 13.456032 1.131483 2.171903 0.998013 49.713967 131.754808 0.452965 0.448399 -1.112642 -0.076119 -0.105989 0.004116 0.130555 -0.045529 -0.011989 0.002895 0.129656 -0.152340 -0.054132 -0.051445 0.105577 24.109978 23.389587 5.874445 0.627164 23.312573 -0.047596 25.627776 0.319072 3 Cu 8.895627 4.960633 8.169644 0.501280 100.918346 0.15142628E+04 0.45664414E+05 18.527960 13.456027 1.131495 2.171906 0.998013 49.714075 131.755014 0.452966 0.448398 -1.112643 -0.113589 -0.064221 0.004117 0.130552 -0.030536 0.001582 -0.012230 -0.146187 -0.152315 -0.054132 -0.051438 0.105569 24.109967 24.575660 5.745513 0.020426 22.126468 0.628613 25.627772 0.319104 4 Cu 4.792475 1.279325 0.043695 0.501280 100.918140 0.15142586E+04 0.45664266E+05 18.527959 13.456025 1.131485 2.171904 0.998013 49.713960 131.754761 0.452965 0.448399 -1.112643 0.076119 0.105989 -0.004118 0.130555 -0.045530 -0.011990 0.002898 0.129654 -0.152340 -0.054130 -0.051447 0.105577 24.109969 23.389573 5.874442 0.627160 23.312562 -0.047603 25.627773 0.319079 5 Cu 4.480533 5.754334 4.106669 0.256028 147.617936 0.19722203E+04 0.64284760E+05 24.201774 15.932115 0.420942 1.904784 0.999073 57.533957 164.709188 0.389342 0.482639 -1.079640 -0.019899 0.022179 0.000000 0.029798 -0.031163 0.131458 0.117944 -0.006775 -0.183336 -0.210120 0.061903 0.148217 33.404948 24.295577 5.703509 -18.219243 23.055625 -16.346122 52.863642 0.087191 6 Cu 6.418416 4.024098 12.320008 0.256029 147.618026 0.19722206E+04 0.64284788E+05 24.201821 15.932144 0.420924 1.904779 0.999073 57.533833 164.708992 0.389340 0.482641 -1.079639 0.019896 -0.022174 0.000000 0.029791 -0.031160 0.131459 0.117945 -0.006774 -0.183331 -0.210120 0.061899 0.148221 33.405018 24.295628 5.703522 -18.219285 23.055673 -16.346161 52.863753 0.087191 7 Cu 4.408378 6.264467 12.320008 0.248482 154.285538 0.20076314E+04 0.65779801E+05 24.927630 16.115945 0.388255 1.894454 0.998929 57.896358 166.582989 0.385335 0.485131 -1.077447 -0.025794 0.028748 0.000001 0.038623 -0.027534 -0.127922 -0.114771 -0.005982 -0.180516 -0.203576 0.057781 0.145794 34.824140 26.333652 7.204064 19.985500 24.767489 17.930801 53.371278 0.083468 8 Cu 6.490571 3.513965 4.106669 0.248481 154.285466 0.20076313E+04 0.65779786E+05 24.927599 16.115927 0.388267 1.894456 0.998929 57.896439 166.583119 0.385336 0.485130 -1.077448 0.025798 -0.028753 -0.000001 0.038630 -0.027534 -0.127921 -0.114771 -0.005985 -0.180520 -0.203576 0.057783 0.145793 34.824095 26.333615 7.204053 19.985469 24.767455 17.930775 53.371214 0.083470 9 Cu 0.213597 0.191637 8.213338 0.475128 121.944654 0.15409630E+04 0.47109942E+05 21.929834 14.205322 0.425881 1.952185 0.999743 50.800358 139.747004 0.407985 0.491068 -1.077558 -0.000001 -0.000000 0.000001 0.000001 -0.003985 0.001039 -0.008290 -0.006598 -0.022698 -0.011347 -0.000879 0.012226 31.788420 15.488026 9.413646 0.479012 66.327182 2.047361 13.550052 0.024343 10 Cu 0.000000 0.000000 0.000000 0.475131 121.945839 0.15409778E+04 0.47110516E+05 21.929979 14.205398 0.425882 1.952184 0.999743 50.800517 139.747690 0.407984 0.491068 -1.077558 -0.000000 0.000000 -0.000000 0.000000 -0.004599 -0.008129 0.001928 0.004742 -0.022688 -0.011344 -0.000883 0.012227 31.788653 67.756660 3.732119 2.087143 14.059166 0.254963 13.550132 0.024339 11 C 0.926713 3.170257 8.389597 -0.067345 49.781997 0.57847469E+03 0.14530833E+05 11.719042 8.140654 0.357895 2.044682 0.999748 31.706768 92.634220 0.567590 0.429601 -1.061443 -0.010279 -0.085820 0.014410 0.087627 -0.074085 -0.000098 0.011211 0.329959 0.430680 -0.252932 0.108900 0.144033 15.155758 10.569869 4.959395 -0.092612 27.543444 -0.566425 7.353960 0.032211 12 C 3.582121 5.182814 5.600018 -0.024663 52.631396 0.53130504E+03 0.13084151E+05 12.079441 7.812089 0.408291 2.068164 0.999886 30.759787 89.404677 0.577408 0.430746 -1.059198 -0.028782 -0.013901 0.046728 0.056614 -0.010165 0.121659 0.021944 -0.069038 -0.295399 -0.178246 0.084602 0.093644 15.822925 14.251643 2.260813 -10.970786 8.300561 -4.119586 24.916570 0.006033 13 C 3.527628 5.619086 10.845056 -0.027316 53.840543 0.53733585E+03 0.13281944E+05 12.295112 7.880354 0.386156 2.060421 0.999903 30.925449 90.317073 0.571759 0.433388 -1.056634 -0.025229 -0.016494 -0.042753 0.052311 -0.022441 -0.114548 -0.048261 -0.048882 -0.267641 -0.172981 0.077613 0.095368 16.223096 14.439121 3.260541 10.980501 9.349103 5.741437 24.881063 0.005843 14 C 7.860711 9.391373 16.250419 -0.067342 49.781802 0.57847152E+03 0.14530741E+05 11.719042 8.140652 0.357883 2.044680 0.999748 31.706661 92.634009 0.567587 0.429603 -1.061442 0.086425 0.000943 -0.014411 0.087623 -0.036907 0.011136 -0.001308 -0.354089 0.430681 -0.252933 0.108900 0.144033 15.155763 28.410834 3.020079 -0.573113 9.702497 -0.030858 7.353960 0.032214 15 C 5.145792 6.585724 2.613320 -0.024663 52.631341 0.53130455E+03 0.13084135E+05 12.079428 7.812082 0.408294 2.068165 0.999886 30.759766 89.404562 0.577409 0.430746 -1.059199 0.016930 0.027110 -0.046729 0.056614 -0.017344 0.034963 0.118575 0.063059 -0.295397 -0.178245 0.084602 0.093643 15.822908 8.855812 2.847339 -5.281001 13.696373 -10.461352 24.916540 0.006035 16 C 5.145157 7.070318 13.794959 -0.027316 53.840546 0.53733599E+03 0.13281946E+05 12.295106 7.880349 0.386182 2.060428 0.999903 30.925443 90.317002 0.571760 0.433387 -1.056635 0.019124 0.023299 0.042753 0.052310 -0.027168 -0.060357 -0.108664 0.038097 -0.267641 -0.172983 0.077613 0.095369 16.223088 10.109104 3.731213 6.894406 13.679108 10.295753 24.881053 0.005844 17 C 9.972236 6.608175 8.037080 -0.067345 49.781971 0.57847420E+03 0.14530820E+05 11.719048 8.140657 0.357886 2.044680 0.999748 31.706742 92.634182 0.567589 0.429602 -1.061443 0.010278 0.085819 -0.014410 0.087625 -0.074086 -0.000098 0.011211 0.329957 0.430685 -0.252932 0.108898 0.144034 15.155766 10.569874 4.959399 -0.092613 27.543460 -0.566431 7.353963 0.032211 18 C 7.316828 4.595618 10.826659 -0.024662 52.631309 0.53130398E+03 0.13084120E+05 12.079433 7.812084 0.408294 2.068166 0.999886 30.759749 89.404574 0.577408 0.430747 -1.059198 0.028781 0.013901 -0.046728 0.056614 -0.010165 0.121658 0.021945 -0.069037 -0.295397 -0.178244 0.084601 0.093644 15.822914 14.251635 2.260811 -10.970778 8.300556 -4.119583 24.916550 0.006034 19 C 7.371321 4.159346 5.581621 -0.027316 53.840535 0.53733586E+03 0.13281943E+05 12.295106 7.880351 0.386156 2.060421 0.999903 30.925454 90.317053 0.571760 0.433388 -1.056635 0.025230 0.016494 0.042753 0.052311 -0.022439 -0.114548 -0.048261 -0.048883 -0.267640 -0.172981 0.077612 0.095369 16.223088 14.439112 3.260539 10.980494 9.349098 5.741434 24.881054 0.005842 20 C 3.038238 0.387059 0.176258 -0.067342 49.781807 0.57847165E+03 0.14530743E+05 11.719037 8.140648 0.357888 2.044681 0.999748 31.706673 92.634014 0.567588 0.429603 -1.061442 -0.086425 -0.000943 0.014410 0.087624 -0.036907 0.011135 -0.001309 -0.354089 0.430681 -0.252932 0.108900 0.144033 15.155756 28.410819 3.020079 -0.573117 9.702492 -0.030858 7.353957 0.032215 21 C 5.753157 3.192708 13.813357 -0.024662 52.631277 0.53130373E+03 0.13084111E+05 12.079425 7.812080 0.408297 2.068167 0.999886 30.759734 89.404489 0.577408 0.430746 -1.059198 -0.016930 -0.027110 0.046729 0.056614 -0.017344 0.034963 0.118574 0.063058 -0.295397 -0.178244 0.084601 0.093643 15.822903 8.855810 2.847338 -5.280999 13.696370 -10.461348 24.916530 0.006036 22 C 5.753792 2.708114 2.631718 -0.027316 53.840555 0.53733611E+03 0.13281950E+05 12.295105 7.880349 0.386181 2.060428 0.999903 30.925451 90.317014 0.571761 0.433387 -1.056635 -0.019123 -0.023299 -0.042753 0.052310 -0.027168 -0.060357 -0.108665 0.038097 -0.267640 -0.172983 0.077613 0.095371 16.223088 10.109103 3.731212 6.894405 13.679105 10.295752 24.881055 0.005843 23 N 0.668428 2.064860 8.431485 -0.288414 55.701295 0.59530990E+03 0.14992236E+05 12.531139 8.193252 -0.067601 1.961326 0.998492 30.817750 88.808409 0.575151 0.422864 -1.070559 0.007786 0.017822 0.008710 0.021310 -0.042375 0.004401 0.015124 0.200159 0.213636 -0.145424 0.071362 0.074063 16.783720 9.067879 4.985064 0.073155 33.619379 0.167976 7.663902 -0.005013 24 N 2.996743 5.002201 6.564757 -0.293107 52.154721 0.57415651E+03 0.14256614E+05 11.752825 7.922468 0.041347 1.997683 0.998703 30.142267 84.829097 0.601725 0.409942 -1.084399 0.004666 -0.000072 0.004447 0.006447 -0.020242 0.081595 0.030427 -0.056952 -0.176850 -0.123268 0.057865 0.065403 15.149709 13.938979 1.653173 -10.370689 7.792544 -2.856268 23.717605 0.008387 25 N 2.969004 5.320370 9.896909 -0.290256 52.659045 0.57423253E+03 0.14266997E+05 11.857299 7.938608 0.029619 1.995342 0.998601 30.137416 84.996733 0.599003 0.411559 -1.082723 0.004880 -0.000662 -0.003191 0.005868 -0.027947 -0.077666 -0.042547 -0.039830 -0.154457 -0.121138 0.059097 0.062040 15.399709 13.891209 2.901003 10.197333 8.840523 4.872696 23.467394 0.007630 26 N 8.987545 9.528692 16.208531 -0.288418 55.701422 0.59531116E+03 0.14992277E+05 12.531156 8.193259 -0.067595 1.961327 0.998492 30.817802 88.808604 0.575151 0.422864 -1.070559 -0.018558 -0.005814 -0.008710 0.021309 -0.019882 0.015511 0.002741 -0.213690 0.213638 -0.145423 0.071361 0.074062 16.783748 34.403837 2.231050 0.174896 8.283496 0.054574 7.663910 -0.005007 27 N 5.388606 7.148157 1.648581 -0.293105 52.154531 0.57415420E+03 0.14256542E+05 11.752800 7.922454 0.041347 1.997684 0.998703 30.142191 84.828830 0.601725 0.409942 -1.084399 -0.000433 -0.004648 -0.004448 0.006448 -0.025888 0.039067 0.077829 0.046926 -0.176847 -0.123268 0.057864 0.065404 15.149674 8.219509 2.274874 -3.960226 13.511970 -10.001274 23.717544 0.008393 28 N 5.502491 7.593390 14.743107 -0.290254 52.658958 0.57423127E+03 0.14266958E+05 11.857293 7.938604 0.029609 1.995340 0.998601 30.137357 84.996559 0.599003 0.411560 -1.082723 0.000131 -0.004924 0.003192 0.005870 -0.031574 -0.050692 -0.072612 0.026892 -0.154460 -0.121138 0.059096 0.062042 15.399702 9.522815 3.375845 5.946122 13.208905 9.611051 23.467387 0.007635 29 N 10.230521 7.713572 7.995192 -0.288415 55.701246 0.59530936E+03 0.14992218E+05 12.531127 8.193245 -0.067600 1.961326 0.998492 30.817743 88.808352 0.575152 0.422864 -1.070559 -0.007786 -0.017822 -0.008710 0.021309 -0.042375 0.004401 0.015124 0.200158 0.213637 -0.145424 0.071361 0.074063 16.783704 9.067871 4.985060 0.073154 33.619344 0.167970 7.663895 -0.005013 30 N 7.902206 4.776231 9.861920 -0.293109 52.154885 0.57415849E+03 0.14256678E+05 11.752857 7.922487 0.041340 1.997680 0.998703 30.142305 84.829288 0.601724 0.409942 -1.084399 -0.004666 0.000072 -0.004448 0.006447 -0.020242 0.081595 0.030428 -0.056952 -0.176849 -0.123268 0.057865 0.065403 15.149754 13.939022 1.653180 -10.370726 7.792564 -2.856279 23.717676 0.008388 31 N 7.929945 4.458062 6.529768 -0.290255 52.658894 0.57423066E+03 0.14266938E+05 11.857277 7.938595 0.029619 1.995343 0.998601 30.137367 84.996549 0.599004 0.411559 -1.082723 -0.004880 0.000662 0.003191 0.005868 -0.027947 -0.077666 -0.042548 -0.039830 -0.154456 -0.121138 0.059096 0.062042 15.399678 13.891178 2.900995 10.197308 8.840507 4.872685 23.467347 0.007629 32 N 1.911404 0.249740 0.218146 -0.288417 55.701459 0.59531153E+03 0.14992289E+05 12.531165 8.193264 -0.067597 1.961326 0.998492 30.817805 88.808642 0.575151 0.422864 -1.070559 0.018558 0.005814 0.008710 0.021309 -0.019882 0.015511 0.002741 -0.213691 0.213640 -0.145423 0.071362 0.074062 16.783761 34.403866 2.231053 0.174894 8.283502 0.054574 7.663916 -0.005008 33 N 5.510343 2.630275 14.778096 -0.293108 52.154724 0.57415656E+03 0.14256617E+05 11.752834 7.922473 0.041342 1.997682 0.998703 30.142244 84.829059 0.601724 0.409942 -1.084399 0.000433 0.004648 0.004448 0.006448 -0.025888 0.039067 0.077828 0.046925 -0.176848 -0.123268 0.057864 0.065404 15.149722 8.219532 2.274883 -3.960241 13.512013 -10.001310 23.717622 0.008392 34 N 5.396458 2.185042 1.683570 -0.290254 52.658939 0.57423103E+03 0.14266951E+05 11.857289 7.938602 0.029610 1.995341 0.998601 30.137353 84.996536 0.599003 0.411560 -1.082723 -0.000131 0.004925 -0.003192 0.005870 -0.031574 -0.050692 -0.072613 0.026892 -0.154459 -0.121139 0.059096 0.062042 15.399697 9.522811 3.375842 5.946119 13.208897 9.611045 23.467382 0.007635 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.886770 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= 149126 The rms potential error without charges in kcal/mol is= 2.42202 The rms potential error with partial charges in kcal/mol is= 0.62416 The RRMSE value at monopole order= 0.25770 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61284 The RRMSE value at monopole order with cloud penetration is= 0.25303 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32442 The RRMSE value at dipole order= 0.13395 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30770 The RRMSE value at dipole order with cloud penetration= 0.12704 ****************************************************** 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.