34 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.427200 0.000000 0.000000 }, { 1.018868 9.371980 0.000000 }, { 0.423972 0.380378 16.393107 }] Cu 8.871952 4.946346 8.154915 0.504238 Cu 4.781823 1.276774 0.041638 0.504238 Cu 1.998088 4.806012 8.238192 0.504239 Cu 6.088217 8.475584 16.351469 0.504238 Cu 0.211986 0.190189 8.196554 0.473157 Cu 0.000000 0.000000 0.000000 0.473159 Cu 6.401438 4.012239 12.294830 0.260562 Cu 4.468602 5.740119 4.098277 0.260557 Cu 6.477773 3.500685 4.098277 0.248695 Cu 4.392267 6.251673 12.294830 0.248694 C 7.287783 4.593126 10.821090 -0.027698 C 9.951045 6.591791 8.017869 -0.066699 C 7.334586 4.139485 5.568738 -0.024978 C 5.728159 3.193866 13.768571 -0.027697 C 3.029390 0.381837 0.178685 -0.066704 C 5.750113 2.717931 2.627815 -0.024976 C 3.582257 5.159232 5.572017 -0.027696 C 0.918995 3.160567 8.375238 -0.066700 C 3.535454 5.612873 10.824369 -0.024976 C 5.141881 6.558492 2.624536 -0.027694 C 7.840650 9.370521 16.214422 -0.066704 C 5.119927 7.034427 13.765292 -0.024974 N 7.882606 4.766482 9.850618 -0.294931 N 10.220562 7.691225 7.981804 -0.286236 N 7.912281 4.448025 6.506424 -0.294903 N 5.491532 2.621263 14.739043 -0.294933 N 1.907268 0.232722 0.214750 -0.286232 N 5.380944 2.176966 1.690129 -0.294905 N 2.987434 4.985876 6.542489 -0.294931 N 0.649478 2.061133 8.411303 -0.286235 N 2.957759 5.304333 9.886683 -0.294905 N 5.378508 7.131095 1.654064 -0.294932 N 8.962772 9.519636 16.178357 -0.286232 N 5.489096 7.575392 14.702978 -0.294906 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 8.871952 4.946346 8.154915 0.504238 100.875129 0.15084572E+04 0.45446154E+05 18.525988 13.430169 1.131193 2.172670 0.998020 49.641032 131.503469 0.453399 0.448395 -1.112633 -0.115936 -0.064986 0.004737 0.132992 -0.028430 0.001087 -0.011694 -0.147273 -0.151669 -0.054088 -0.051003 0.105091 24.167887 24.606343 5.722764 -0.025203 22.129015 0.623728 25.768303 0.321241 2 Cu 4.781823 1.276774 0.041638 0.504238 100.875889 0.15084696E+04 0.45446595E+05 18.526010 13.430172 1.131222 2.172677 0.998020 49.641372 131.504216 0.453402 0.448392 -1.112636 0.077128 0.108229 -0.004736 0.132984 -0.043601 -0.011506 0.002346 0.131599 -0.151654 -0.054089 -0.050999 0.105088 24.167933 23.387778 5.855270 0.617339 23.347681 -0.092485 25.768339 0.321238 3 Cu 1.998088 4.806012 8.238192 0.504239 100.875053 0.15084561E+04 0.45446107E+05 18.525970 13.430158 1.131195 2.172671 0.998020 49.641032 131.503411 0.453400 0.448395 -1.112634 0.115936 0.064983 -0.004736 0.132990 -0.028438 0.001086 -0.011693 -0.147269 -0.151672 -0.054089 -0.051003 0.105093 24.167862 24.606318 5.722754 -0.025189 22.128992 0.623735 25.768276 0.321244 4 Cu 6.088217 8.475584 16.351469 0.504238 100.875908 0.15084701E+04 0.45446611E+05 18.526011 13.430174 1.131222 2.172676 0.998020 49.641380 131.504241 0.453402 0.448392 -1.112636 -0.077129 -0.108229 0.004735 0.132984 -0.043599 -0.011505 0.002343 0.131600 -0.151651 -0.054090 -0.050997 0.105087 24.167933 23.387779 5.855269 0.617348 23.347682 -0.092473 25.768338 0.321239 5 Cu 0.211986 0.190189 8.196554 0.473157 122.533494 0.15353571E+04 0.46894310E+05 21.969886 14.167721 0.431521 1.953752 0.999754 50.810304 139.693840 0.409047 0.490255 -1.078039 -0.000000 0.000000 -0.000002 0.000002 -0.003155 0.000783 -0.008999 -0.006484 -0.021331 -0.011570 -0.000506 0.012076 31.905322 15.425955 9.310369 0.474457 66.746535 2.047721 13.543476 0.023434 6 Cu 0.000000 0.000000 0.000000 0.473159 122.534582 0.15353668E+04 0.46894690E+05 21.970025 14.167776 0.431522 1.953753 0.999754 50.810376 139.694231 0.409046 0.490255 -1.078038 -0.000000 0.000000 0.000001 0.000001 -0.003777 -0.008861 0.001752 0.004984 -0.021325 -0.011568 -0.000509 0.012077 31.905587 68.148411 3.578795 2.087026 14.024803 0.250367 13.543546 0.023433 7 Cu 6.401438 4.012239 12.294830 0.260562 148.286909 0.19327809E+04 0.62702274E+05 24.218295 15.759661 0.413570 1.904650 0.999077 57.348015 163.963620 0.391799 0.481884 -1.079711 0.021732 -0.024222 0.000000 0.032543 -0.030276 0.126531 0.113521 -0.006584 -0.162977 -0.200705 0.057618 0.143087 33.612923 24.404457 5.927750 -18.567035 23.115602 -16.657936 53.318708 0.082945 8 Cu 4.468602 5.740119 4.098277 0.260557 148.286901 0.19327837E+04 0.62702399E+05 24.218318 15.759692 0.413580 1.904653 0.999077 57.347964 163.963610 0.391798 0.481885 -1.079710 -0.021749 0.024242 0.000000 0.032569 -0.030289 0.126531 0.113522 -0.006586 -0.163006 -0.200715 0.057635 0.143079 33.612936 24.404470 5.927737 -18.567024 23.115618 -16.657926 53.318719 0.082946 9 Cu 6.477773 3.500685 4.098277 0.248695 155.416642 0.19780599E+04 0.64587457E+05 24.981837 15.982548 0.382379 1.893914 0.998888 57.822833 166.223522 0.387359 0.484266 -1.077652 0.026500 -0.029536 -0.000000 0.039682 -0.021188 -0.123052 -0.110400 -0.004606 -0.200795 -0.197370 0.054779 0.142591 35.060833 26.403506 7.337652 20.276096 24.808093 18.191263 53.970899 0.080243 10 Cu 4.392267 6.251673 12.294830 0.248694 155.417153 0.19780671E+04 0.64587728E+05 24.981830 15.982534 0.382384 1.893914 0.998888 57.823120 166.224201 0.387361 0.484263 -1.077654 -0.026483 0.029518 -0.000000 0.039657 -0.021176 -0.123051 -0.110399 -0.004605 -0.200768 -0.197360 0.054762 0.142598 35.060831 26.403506 7.337662 20.276107 24.808091 18.191272 53.970895 0.080236 11 C 7.287783 4.593126 10.821090 -0.027698 53.896405 0.53939082E+03 0.13333874E+05 12.254164 7.865779 0.391575 2.060910 0.999901 30.918712 90.045228 0.576026 0.430141 -1.059543 0.027761 0.016003 -0.047769 0.057521 -0.009441 0.121541 0.021051 -0.070738 -0.291246 -0.177405 0.084254 0.093151 16.123404 14.546144 2.324954 -11.267232 8.420359 -4.229650 25.403710 0.006347 12 C 9.951045 6.591791 8.017869 -0.066699 49.702848 0.57540477E+03 0.14438362E+05 11.715207 8.125386 0.354453 2.044238 0.999752 31.678665 92.583696 0.567304 0.430275 -1.060744 0.010637 0.084658 -0.015206 0.086668 -0.076611 -0.000214 0.009922 0.326651 0.432720 -0.252755 0.108127 0.144628 15.169521 10.615808 5.035474 -0.087771 27.534237 -0.532481 7.358518 0.033356 13 C 7.334586 4.139485 5.568738 -0.024978 54.423877 0.53718936E+03 0.13279206E+05 12.369916 7.876715 0.384665 2.060032 0.999905 30.913692 90.325454 0.572094 0.433106 -1.056664 0.025770 0.017718 0.044420 0.054324 -0.023610 -0.113759 -0.048290 -0.048561 -0.247254 -0.169015 0.075020 0.093995 16.377983 14.643889 3.349491 11.169326 9.433637 5.857216 25.056425 0.005828 14 C 5.728159 3.193866 13.768571 -0.027697 53.896444 0.53939119E+03 0.13333886E+05 12.254170 7.865782 0.391578 2.060911 0.999901 30.918725 90.045287 0.576026 0.430141 -1.059543 -0.018909 -0.025868 0.047770 0.057521 -0.016821 0.034062 0.118554 0.065025 -0.291247 -0.177405 0.084255 0.093150 16.123413 8.991522 2.928821 -5.422607 13.974997 -10.744114 25.403721 0.006346 15 C 3.029390 0.381837 0.178685 -0.066704 49.703292 0.57541040E+03 0.14438537E+05 11.715259 8.125413 0.354458 2.044237 0.999752 31.678870 92.584368 0.567304 0.430273 -1.060745 -0.085316 -0.001425 0.015206 0.086672 -0.039723 0.009840 -0.001285 -0.351946 0.432723 -0.252755 0.108126 0.144629 15.169605 28.418859 3.100077 -0.538852 9.731409 -0.029709 7.358547 0.033354 16 C 5.750113 2.717931 2.627815 -0.024976 54.423853 0.53718905E+03 0.13279196E+05 12.369910 7.876712 0.384670 2.060033 0.999905 30.913686 90.325427 0.572094 0.433106 -1.056664 -0.020399 -0.023704 -0.044420 0.054324 -0.028276 -0.060301 -0.107874 0.037279 -0.247256 -0.169015 0.075021 0.093994 16.377975 10.214261 3.831053 7.030057 13.863256 10.470861 25.056409 0.005828 17 C 3.582257 5.159232 5.572017 -0.027696 53.896106 0.53938782E+03 0.13333779E+05 12.254112 7.865752 0.391588 2.060915 0.999901 30.918631 90.044872 0.576028 0.430141 -1.059543 -0.027763 -0.016000 0.047769 0.057522 -0.009440 0.121544 0.021048 -0.070743 -0.291246 -0.177408 0.084257 0.093151 16.123329 14.546076 2.324939 -11.267170 8.420324 -4.229623 25.403587 0.006347 18 C 0.918995 3.160567 8.375238 -0.066700 49.702843 0.57540478E+03 0.14438360E+05 11.715199 8.125380 0.354461 2.044240 0.999752 31.678674 92.583673 0.567305 0.430274 -1.060745 -0.010638 -0.084659 0.015205 0.086669 -0.076610 -0.000214 0.009922 0.326654 0.432718 -0.252755 0.108128 0.144627 15.169509 10.615800 5.035469 -0.087770 27.534216 -0.532476 7.358513 0.033355 19 C 3.535454 5.612873 10.824369 -0.024976 54.424056 0.53719111E+03 0.13279261E+05 12.369943 7.876729 0.384658 2.060029 0.999905 30.913746 90.325676 0.572093 0.433106 -1.056664 -0.025767 -0.017719 -0.044420 0.054324 -0.023610 -0.113756 -0.048293 -0.048556 -0.247255 -0.169013 0.075019 0.093994 16.378022 14.643927 3.349501 11.169358 9.433657 5.857233 25.056483 0.005828 20 C 5.141881 6.558492 2.624536 -0.027694 53.896116 0.53938784E+03 0.13333780E+05 12.254115 7.865754 0.391591 2.060916 0.999901 30.918632 90.044894 0.576027 0.430141 -1.059543 0.018908 0.025872 -0.047769 0.057522 -0.016821 0.034060 0.118558 0.065032 -0.291247 -0.177408 0.084257 0.093151 16.123334 8.991481 2.928802 -5.422573 13.974929 -10.744052 25.403591 0.006347 21 C 7.840650 9.370521 16.214422 -0.066704 49.703279 0.57541027E+03 0.14438532E+05 11.715254 8.125410 0.354458 2.044237 0.999752 31.678869 92.584345 0.567305 0.430273 -1.060745 0.085316 0.001426 -0.015205 0.086672 -0.039723 0.009841 -0.001285 -0.351945 0.432723 -0.252755 0.108126 0.144629 15.169599 28.418847 3.100075 -0.538847 9.731405 -0.029708 7.358544 0.033354 22 C 5.119927 7.034427 13.765292 -0.024974 54.424009 0.53719054E+03 0.13279243E+05 12.369933 7.876724 0.384663 2.060030 0.999905 30.913733 90.325617 0.572094 0.433106 -1.056664 0.020401 0.023702 0.044420 0.054324 -0.028276 -0.060304 -0.107870 0.037273 -0.247256 -0.169013 0.075019 0.093994 16.378009 10.214281 3.831064 7.030075 13.863286 10.470887 25.056459 0.005827 23 N 7.882606 4.766482 9.850618 -0.294931 53.111492 0.58278610E+03 0.14518699E+05 11.882946 7.971972 0.054758 2.000382 0.998784 30.237065 85.116330 0.601221 0.408934 -1.085535 -0.004047 -0.000370 -0.002137 0.004592 -0.019321 0.081352 0.029080 -0.058328 -0.169799 -0.121527 0.057073 0.064454 15.385952 14.185574 1.661771 -10.616024 7.855674 -2.864887 24.116609 0.008376 24 N 10.220562 7.691225 7.981804 -0.286236 55.596285 0.59064990E+03 0.14850042E+05 12.523232 8.168181 -0.069715 1.961776 0.998449 30.746506 88.614019 0.575118 0.423596 -1.069782 -0.006951 -0.016688 -0.008245 0.019869 -0.044630 0.004542 0.013676 0.200228 0.216805 -0.146682 0.071743 0.074939 16.790705 9.067563 5.004555 0.077795 33.651117 0.204510 7.653436 -0.005195 25 N 7.912281 4.448025 6.506424 -0.294903 53.501246 0.58125758E+03 0.14483967E+05 11.980988 7.986785 0.035218 1.995475 0.998541 30.250271 85.410655 0.597284 0.411535 -1.082854 -0.004148 0.001182 0.003119 0.005323 -0.029146 -0.078374 -0.043871 -0.040734 -0.147907 -0.121935 0.059127 0.062808 15.619734 14.187444 3.003909 10.439697 8.958602 4.979208 23.713155 0.007841 26 N 5.491532 2.621263 14.739043 -0.294933 53.111880 0.58279062E+03 0.14518841E+05 11.883002 7.972003 0.054755 2.000380 0.998784 30.237188 85.116799 0.601219 0.408934 -1.085534 0.000805 0.003983 0.002136 0.004591 -0.025137 0.037701 0.077734 0.048659 -0.169804 -0.121528 0.057075 0.064453 15.386031 8.286744 2.303074 -3.995480 13.754614 -10.244273 24.116735 0.008380 27 N 1.907268 0.232722 0.214750 -0.286232 55.596646 0.59065294E+03 0.14850145E+05 12.523310 8.168220 -0.069733 1.961770 0.998449 30.746571 88.614442 0.575114 0.423598 -1.069780 0.017343 0.005107 0.008245 0.019870 -0.022073 0.014087 0.003038 -0.214730 0.216813 -0.146683 0.071743 0.074940 16.790832 34.439671 2.246300 0.211723 8.279345 0.055237 7.653478 -0.005194 28 N 5.380944 2.176966 1.690129 -0.294905 53.501612 0.58126200E+03 0.14484106E+05 11.981041 7.986815 0.035216 1.995472 0.998541 30.250386 85.411084 0.597282 0.411535 -1.082854 -0.000727 0.004251 -0.003119 0.005322 -0.032842 -0.052084 -0.073174 0.027255 -0.147913 -0.121936 0.059129 0.062807 15.619806 9.665230 3.495563 6.078373 13.480922 9.840457 23.713266 0.007843 29 N 2.987434 4.985876 6.542489 -0.294931 53.111433 0.58278563E+03 0.14518682E+05 11.882933 7.971965 0.054762 2.000384 0.998784 30.237056 85.116258 0.601221 0.408934 -1.085535 0.004048 0.000370 0.002136 0.004591 -0.019320 0.081351 0.029078 -0.058329 -0.169795 -0.121525 0.057073 0.064453 15.385933 14.185554 1.661766 -10.616007 7.855664 -2.864880 24.116580 0.008379 30 N 0.649478 2.061133 8.411303 -0.286235 55.596244 0.59064938E+03 0.14850025E+05 12.523224 8.168176 -0.069713 1.961777 0.998449 30.746497 88.613967 0.575118 0.423596 -1.069782 0.006951 0.016688 0.008244 0.019869 -0.044630 0.004542 0.013677 0.200228 0.216806 -0.146683 0.071743 0.074940 16.790694 9.067557 5.004551 0.077795 33.651094 0.204511 7.653431 -0.005196 31 N 2.957759 5.304333 9.886683 -0.294905 53.501346 0.58125860E+03 0.14484000E+05 11.981005 7.986794 0.035218 1.995474 0.998541 30.250296 85.410770 0.597283 0.411535 -1.082854 0.004148 -0.001182 -0.003120 0.005323 -0.029147 -0.078374 -0.043872 -0.040732 -0.147912 -0.121937 0.059129 0.062808 15.619757 14.187469 3.003916 10.439717 8.958614 4.979216 23.713187 0.007838 32 N 5.378508 7.131095 1.654064 -0.294932 53.111834 0.58279028E+03 0.14518830E+05 11.882994 7.972000 0.054756 2.000380 0.998784 30.237177 85.116740 0.601220 0.408934 -1.085535 -0.000805 -0.003984 -0.002135 0.004591 -0.025136 0.037699 0.077733 0.048660 -0.169798 -0.121526 0.057074 0.064452 15.386018 8.286737 2.303070 -3.995474 13.754600 -10.244261 24.116716 0.008382 33 N 8.962772 9.519636 16.178357 -0.286232 55.596627 0.59065269E+03 0.14850137E+05 12.523308 8.168219 -0.069733 1.961770 0.998449 30.746564 88.614416 0.575114 0.423598 -1.069780 -0.017343 -0.005107 -0.008244 0.019870 -0.022073 0.014087 0.003038 -0.214730 0.216815 -0.146683 0.071743 0.074940 16.790828 34.439664 2.246299 0.211727 8.279344 0.055237 7.653477 -0.005196 34 N 5.489096 7.575392 14.702978 -0.294906 53.501695 0.58126278E+03 0.14484132E+05 11.981056 7.986824 0.035213 1.995471 0.998541 30.250402 85.411176 0.597282 0.411535 -1.082854 0.000726 -0.004251 0.003119 0.005322 -0.032842 -0.052086 -0.073174 0.027253 -0.147915 -0.121938 0.059130 0.062808 15.619828 9.665244 3.495571 6.078383 13.480944 9.840475 23.713297 0.007842 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.884414 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= 148162 The rms potential error without charges in kcal/mol is= 2.43296 The rms potential error with partial charges in kcal/mol is= 0.62063 The RRMSE value at monopole order= 0.25509 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60904 The RRMSE value at monopole order with cloud penetration is= 0.25033 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32660 The RRMSE value at dipole order= 0.13424 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30974 The RRMSE value at dipole order with cloud penetration= 0.12731 ****************************************************** 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.