102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.412800 0.000000 0.000000 }, { 3.639570 14.976913 0.000000 }, { 3.639570 2.861037 14.701102 }] Zn 5.095654 9.155506 7.545488 1.055101 Zn 10.099866 2.789569 7.545488 1.055101 Zn 10.099866 7.939422 1.296784 1.055101 Zn 12.592074 15.048381 7.155614 1.055101 Zn 17.596286 8.682444 7.155614 1.055101 Zn 12.592074 9.898528 13.404318 1.055101 H 17.769061 4.397783 7.444638 0.130665 H 12.113201 15.342556 2.894647 0.130665 H 8.469386 10.407580 14.507047 0.130665 H 14.222554 1.609903 7.256464 0.130664 H 4.922879 9.690303 11.806455 0.130664 H 10.578739 12.065725 0.194055 0.130664 H 4.922879 13.440167 7.256464 0.130664 H 10.578739 2.495394 11.806455 0.130664 H 14.222554 7.430370 0.194055 0.130664 H 8.469386 16.228047 7.444638 0.130665 H 17.769061 8.147647 2.894647 0.130665 H 12.113201 5.772225 14.507047 0.130665 H 6.333171 4.978455 7.688676 0.127967 H 9.753294 4.147323 3.418006 0.127967 H 6.333171 8.498117 3.418006 0.127967 H 16.358769 12.859495 7.012426 0.127967 H 16.358769 9.339833 11.283096 0.127967 H 12.938646 13.690627 11.283096 0.127967 C 4.079552 6.402344 7.560336 0.638849 C 4.313210 4.919846 7.576066 -0.022166 C 3.219929 4.055338 7.491976 -0.150400 C 9.363025 1.922956 4.840191 0.638849 C 9.158012 2.213234 3.381989 -0.022166 C 8.659162 1.209362 2.549465 -0.150400 C 7.184624 7.889575 0.962922 0.638849 C 5.799227 8.015264 1.526415 -0.022166 C 4.701002 7.768777 0.700066 -0.150400 C 15.507316 15.385617 7.140766 0.638849 C 16.892713 14.808490 7.125036 -0.022165 C 17.990938 15.666708 7.209126 -0.150402 C 18.612388 9.193805 9.860911 0.638849 C 18.378730 9.461566 11.319113 -0.022165 C 19.472011 9.709255 12.151637 -0.150401 C 13.328915 12.719553 13.738180 0.638849 C 13.533928 14.095450 13.174687 -0.022165 C 14.032778 15.104411 14.001036 -0.150402 C 18.612388 11.435606 7.140766 0.638849 C 18.378730 12.918104 7.125036 -0.022165 C 19.472011 13.782612 7.209126 -0.150402 C 13.328915 15.914994 9.860911 0.638850 C 13.533928 15.624716 11.319113 -0.022165 C 14.032778 16.628588 12.151637 -0.150402 C 15.507316 9.948375 13.738180 0.638849 C 16.892713 9.822686 13.174687 -0.022165 C 17.990938 10.069173 14.001036 -0.150402 C 7.184624 2.452333 7.560336 0.638849 C 5.799227 3.029460 7.576066 -0.022166 C 4.701002 2.171242 7.491976 -0.150400 C 4.079552 8.644145 4.840191 0.638849 C 4.313210 8.376384 3.381989 -0.022166 C 3.219929 8.128695 2.549465 -0.150400 C 9.363025 5.118397 0.962922 0.638849 C 9.158012 3.742500 1.526415 -0.022166 C 8.659162 2.733539 0.700066 -0.150400 C 3.421636 2.689721 7.478010 0.158611 C 2.269854 1.784314 7.385393 -0.105869 C 5.603102 4.404553 7.624874 -0.114804 C 8.439976 1.470204 1.211665 0.158611 C 7.911586 0.413305 0.340625 -0.105869 C 9.413508 3.478579 2.866862 -0.114805 C 3.421636 7.854113 1.211665 0.158611 C 2.269854 7.590242 0.340625 -0.105869 C 5.603102 8.325857 2.866862 -0.114805 C 19.270304 15.148229 7.223092 0.158590 C 20.422086 16.053636 7.315709 -0.105692 C 17.088838 13.433397 7.076228 -0.114804 C 19.270304 9.983837 13.489437 0.158590 C 20.422086 10.247708 14.360477 -0.105692 C 17.088838 9.512093 11.834240 -0.114804 C 14.251964 16.367746 13.489437 0.158590 C 14.780354 17.424645 14.360477 -0.105693 C 13.278432 14.359371 11.834240 -0.114804 O 18.334442 6.798212 7.432730 -0.578098 O 5.103690 7.120176 7.666478 -0.579392 O 12.680937 15.786425 5.253145 -0.578098 O 9.839354 2.861146 5.524527 -0.579392 O 10.935438 10.392559 14.492199 -0.578098 O 8.123994 8.151489 1.753106 -0.579392 O 11.756502 1.627347 7.268372 -0.578097 O 14.567946 14.559951 7.034624 -0.579392 O 4.357498 9.243438 9.447957 -0.578097 O 17.588250 8.952491 9.176575 -0.579392 O 10.011003 9.665868 0.208903 -0.578097 O 12.852586 11.868597 12.947996 -0.579392 O 4.357498 11.039738 7.268372 -0.578097 O 17.588250 10.717774 7.034624 -0.579392 O 10.011003 2.051525 9.447957 -0.578097 O 12.852586 14.976804 9.176575 -0.579392 O 11.756502 7.445391 0.208903 -0.578097 O 14.567946 9.686461 12.947996 -0.579392 O 10.935438 16.210603 7.432730 -0.578098 O 8.123994 3.277999 7.666478 -0.579392 O 18.334442 8.594512 5.253145 -0.578098 O 5.103690 8.885459 5.524527 -0.579392 O 12.680937 8.172082 14.492199 -0.578098 O 9.839354 5.969353 1.753106 -0.579392 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 5.095654 9.155506 7.545488 1.055101 70.899850 0.12207694E+04 0.34918360E+05 14.293028 11.586840 0.346749 2.028238 0.996463 40.918526 105.962450 0.519228 0.412409 -1.135023 0.222337 0.049287 0.040619 0.231329 0.052784 0.043503 0.011431 0.218368 -0.227263 -0.085176 -0.082286 0.167461 18.286584 10.068845 -2.550107 -2.101665 22.799918 2.078283 21.990990 0.000006 2 Zn 10.099866 2.789569 7.545488 1.055101 70.899769 0.12207679E+04 0.34918306E+05 14.293016 11.586832 0.346749 2.028238 0.996463 40.918511 105.962387 0.519228 0.412408 -1.135023 0.100395 0.204411 0.040619 0.231328 0.097005 0.021380 0.039573 -0.145565 -0.227264 -0.085175 -0.082286 0.167461 18.286566 20.919678 -5.186988 1.523216 11.949043 -2.532987 21.990977 0.000006 3 Zn 10.099866 7.939422 1.296784 1.055101 70.899783 0.12207682E+04 0.34918317E+05 14.293018 11.586833 0.346749 2.028238 0.996463 40.918514 105.962402 0.519228 0.412408 -1.135023 0.100395 0.078920 0.192887 0.231328 0.039517 0.091135 0.071640 0.019206 0.267049 -0.085175 -0.082286 0.167461 18.286568 20.919688 0.504296 -5.382446 20.674591 -4.231097 13.265425 0.000006 4 Zn 12.592074 15.048381 7.155614 1.055101 70.899785 0.12207683E+04 0.34918320E+05 14.293019 11.586834 0.346749 2.028238 0.996463 40.918511 105.962398 0.519228 0.412409 -1.135023 -0.100395 -0.204411 -0.040619 0.231328 0.097005 0.021379 0.039573 -0.145565 -0.227264 -0.085175 -0.082286 0.167461 18.286568 20.919680 -5.186991 1.523215 11.949045 -2.532990 21.990980 0.000006 5 Zn 17.596286 8.682444 7.155614 1.055101 70.899855 0.12207695E+04 0.34918366E+05 14.293029 11.586841 0.346749 2.028238 0.996463 40.918523 105.962450 0.519228 0.412409 -1.135023 -0.222337 -0.049287 -0.040619 0.231329 0.052784 0.043503 0.011431 0.218368 -0.227263 -0.085176 -0.082286 0.167461 18.286584 10.068845 -2.550109 -2.101668 22.799918 2.078282 21.990991 0.000006 6 Zn 12.592074 9.898528 13.404318 1.055101 70.899799 0.12207685E+04 0.34918330E+05 14.293021 11.586836 0.346749 2.028238 0.996463 40.918514 105.962413 0.519228 0.412409 -1.135023 -0.100395 -0.078920 -0.192887 0.231328 0.039517 0.091135 0.071640 0.019206 0.267049 -0.085175 -0.082286 0.167461 18.286570 20.919690 0.504294 -5.382449 20.674593 -4.231099 13.265428 0.000006 7 H 17.769061 4.397783 7.444638 0.130665 1.193142 0.89164394E+01 0.88728427E+02 1.773399 1.684066 -1.074167 2.381462 0.997530 3.315567 8.939953 0.516032 1.192773 -0.731367 -0.036382 0.012979 -0.002215 0.038691 -0.002298 0.001302 0.000512 0.019746 -0.025481 -0.008713 -0.005738 0.014451 1.798521 2.142873 -0.201953 0.024688 1.870273 -0.006936 1.382416 0.000004 8 H 12.113201 15.342556 2.894647 0.130665 1.193143 0.89164467E+01 0.88728510E+02 1.773399 1.684066 -1.074166 2.381462 0.997530 3.315567 8.939951 0.516033 1.192773 -0.731367 -0.008295 -0.035425 0.013163 0.038691 0.005867 0.000392 -0.002673 -0.019058 -0.017769 -0.008713 -0.005738 0.014451 1.798521 1.432591 0.158261 0.034719 2.107901 -0.217294 1.855071 0.000004 9 H 8.469386 10.407580 14.507047 0.130665 1.193142 0.89164403E+01 0.88728436E+02 1.773399 1.684066 -1.074167 2.381462 0.997530 3.315566 8.939950 0.516032 1.192773 -0.731367 0.004021 -0.009513 -0.037288 0.038691 0.001266 0.002289 0.005293 0.001661 0.038463 -0.008713 -0.005738 0.014451 1.798521 1.792793 -0.023221 -0.114553 1.422605 0.180880 2.180165 0.000004 10 H 14.222554 1.609903 7.256464 0.130664 1.193162 0.89166224E+01 0.88730738E+02 1.773422 1.684085 -1.074188 2.381451 0.997530 3.315595 8.940065 0.516028 1.192776 -0.731366 -0.004021 0.038418 0.002215 0.038692 0.002488 0.000805 0.001144 -0.019655 -0.025480 -0.008713 -0.005738 0.014451 1.798544 1.792816 -0.116881 -0.000910 2.220386 0.025628 1.382430 0.000004 11 H 4.922879 9.690303 11.806455 0.130664 1.193161 0.89166142E+01 0.88730634E+02 1.773420 1.684084 -1.074188 2.381451 0.997530 3.315594 8.940060 0.516028 1.192776 -0.731366 0.036382 -0.000305 -0.013164 0.038692 0.000839 -0.002506 0.001012 0.022317 -0.017771 -0.008713 -0.005738 0.014451 1.798543 2.142902 -0.014347 -0.202954 1.397632 0.085051 1.855095 0.000004 12 H 10.578739 12.065725 0.194055 0.130664 1.193162 0.89166224E+01 0.88730731E+02 1.773421 1.684085 -1.074188 2.381451 0.997530 3.315595 8.940062 0.516029 1.192775 -0.731366 0.008295 -0.006154 0.037288 0.038692 0.001505 0.005683 0.000974 -0.000313 0.038465 -0.008713 -0.005738 0.014451 1.798543 1.432606 0.064314 0.148717 1.782829 -0.154029 2.180195 0.000004 13 H 4.922879 13.440167 7.256464 0.130664 1.193161 0.89166097E+01 0.88730576E+02 1.773420 1.684084 -1.074188 2.381451 0.997530 3.315594 8.940059 0.516029 1.192776 -0.731366 0.036382 -0.012980 0.002215 0.038692 -0.002299 0.001302 0.000512 0.019747 -0.025480 -0.008713 -0.005738 0.014451 1.798542 2.142901 -0.201956 0.024688 1.870296 -0.006936 1.382429 0.000004 14 H 10.578739 2.495394 11.806455 0.130664 1.193162 0.89166212E+01 0.88730718E+02 1.773421 1.684085 -1.074188 2.381451 0.997530 3.315594 8.940060 0.516028 1.192776 -0.731366 0.008295 0.035425 -0.013164 0.038692 0.005866 0.000392 -0.002674 -0.019058 -0.017771 -0.008713 -0.005738 0.014451 1.798544 1.432606 0.158264 0.034720 2.107930 -0.217298 1.855095 0.000004 15 H 14.222554 7.430370 0.194055 0.130664 1.193162 0.89166187E+01 0.88730693E+02 1.773421 1.684085 -1.074188 2.381451 0.997530 3.315594 8.940062 0.516028 1.192776 -0.731366 -0.004021 0.009513 0.037288 0.038692 0.001266 0.002289 0.005293 0.001660 0.038465 -0.008713 -0.005738 0.014451 1.798544 1.792816 -0.023221 -0.114555 1.422620 0.180884 2.180195 0.000004 16 H 8.469386 16.228047 7.444638 0.130665 1.193142 0.89164373E+01 0.88728400E+02 1.773399 1.684066 -1.074167 2.381462 0.997530 3.315566 8.939950 0.516032 1.192773 -0.731367 0.004021 -0.038418 -0.002215 0.038691 0.002489 0.000805 0.001144 -0.019654 -0.025481 -0.008713 -0.005738 0.014451 1.798521 1.792793 -0.116879 -0.000910 2.220354 0.025627 1.382416 0.000004 17 H 17.769061 8.147647 2.894647 0.130665 1.193142 0.89164360E+01 0.88728388E+02 1.773399 1.684066 -1.074166 2.381462 0.997530 3.315566 8.939951 0.516032 1.192774 -0.731367 -0.036382 0.000305 0.013163 0.038691 0.000839 -0.002505 0.001013 0.022317 -0.017769 -0.008713 -0.005738 0.014451 1.798521 2.142873 -0.014347 -0.202950 1.397618 0.085049 1.855072 0.000004 18 H 12.113201 5.772225 14.507047 0.130665 1.193142 0.89164383E+01 0.88728411E+02 1.773399 1.684066 -1.074166 2.381462 0.997530 3.315566 8.939949 0.516032 1.192773 -0.731367 -0.008295 0.006153 -0.037288 0.038691 0.001506 0.005684 0.000975 -0.000314 0.038463 -0.008713 -0.005738 0.014451 1.798521 1.432590 0.064312 0.148714 1.782806 -0.154026 2.180165 0.000004 19 H 6.333171 4.978455 7.688676 0.127967 1.175211 0.88362268E+01 0.87881358E+02 1.754432 1.672312 -1.210560 2.310931 0.996021 3.425032 9.284055 0.518892 1.186859 -0.731030 0.032262 0.025361 0.003193 0.041161 0.011329 0.000991 0.000779 0.005506 -0.014304 -0.009275 -0.004852 0.014127 1.787916 2.038842 0.206967 0.042327 1.938252 0.033273 1.386656 0.000004 20 H 9.753294 4.147323 3.418006 0.127967 1.175210 0.88362173E+01 0.87881244E+02 1.754432 1.672312 -1.210560 2.310930 0.996021 3.425032 9.284055 0.518892 1.186859 -0.731030 0.015372 0.029466 0.024284 0.041161 0.004957 0.004085 0.010257 -0.005519 -0.002466 -0.009275 -0.004852 0.014127 1.787916 1.491023 0.214211 0.176541 1.967080 0.157845 1.905643 0.000004 21 H 6.333171 8.498117 3.418006 0.127967 1.175210 0.88362182E+01 0.87881255E+02 1.754432 1.672312 -1.210560 2.310931 0.996021 3.425031 9.284052 0.518892 1.186860 -0.731030 0.032262 0.007979 0.024284 0.041161 0.003137 0.010931 0.001547 0.009453 -0.002466 -0.009275 -0.004852 0.014127 1.787916 2.038841 0.081085 0.195069 1.419263 0.134275 1.905643 0.000004 22 H 16.358769 12.859495 7.012426 0.127967 1.175211 0.88362328E+01 0.87881425E+02 1.754432 1.672312 -1.210561 2.310930 0.996021 3.425033 9.284055 0.518892 1.186858 -0.731030 -0.032262 -0.025361 -0.003193 0.041161 0.011329 0.000991 0.000779 0.005506 -0.014305 -0.009275 -0.004852 0.014127 1.787916 2.038842 0.206967 0.042327 1.938252 0.033273 1.386656 0.000004 23 H 16.358769 9.339833 11.283096 0.127967 1.175211 0.88362271E+01 0.87881356E+02 1.754432 1.672312 -1.210560 2.310930 0.996021 3.425033 9.284055 0.518892 1.186858 -0.731030 -0.032262 -0.007979 -0.024284 0.041161 0.003137 0.010931 0.001547 0.009453 -0.002466 -0.009275 -0.004852 0.014127 1.787916 2.038841 0.081085 0.195070 1.419263 0.134275 1.905643 0.000004 24 H 12.938646 13.690627 11.283096 0.127967 1.175210 0.88362197E+01 0.87881271E+02 1.754432 1.672312 -1.210560 2.310930 0.996021 3.425032 9.284054 0.518892 1.186859 -0.731030 -0.015372 -0.029466 -0.024284 0.041161 0.004957 0.004085 0.010257 -0.005519 -0.002466 -0.009275 -0.004852 0.014127 1.787916 1.491023 0.214211 0.176542 1.967081 0.157845 1.905643 0.000004 25 C 4.079552 6.402344 7.560336 0.638849 22.582871 0.24083378E+03 0.49354752E+04 7.502059 5.549515 -0.079894 2.044060 0.999429 21.642430 60.085212 0.623262 0.479539 -1.016740 -0.008892 0.061313 0.000854 0.061960 0.009103 -0.021706 0.003674 0.063157 0.352110 -0.091770 -0.028816 0.120586 9.561287 7.496855 -1.621951 0.220453 16.724931 -0.013716 4.462076 0.000003 26 C 4.313210 4.919846 7.576066 -0.022166 41.384602 0.42537370E+03 0.98431056E+04 10.304540 6.770701 0.054824 2.023165 0.999264 26.827799 73.957064 0.654963 0.404136 -1.083421 0.006033 -0.045760 -0.000553 0.046159 0.004586 0.002691 0.001207 0.023864 -0.009282 -0.011298 -0.003492 0.014790 14.426521 12.871391 -1.784698 0.215165 25.031601 0.061658 5.376572 0.000003 27 C 3.219929 4.055338 7.491976 -0.150400 37.281563 0.43528501E+03 0.10267261E+05 9.851205 7.038655 0.004253 1.972322 0.999559 29.807318 86.672955 0.608399 0.426812 -1.054512 0.010649 0.010467 -0.000799 0.014953 -0.011143 -0.002019 -0.001565 0.059242 0.097798 -0.047992 0.015182 0.032811 12.763733 12.079812 4.148307 0.229373 20.998695 0.284977 5.212690 0.000008 28 C 9.363025 1.922956 4.840191 0.638849 22.582871 0.24083385E+03 0.49354772E+04 7.502060 5.549516 -0.079893 2.044060 0.999429 21.642431 60.085217 0.623262 0.479539 -1.016740 0.010096 -0.011605 0.060020 0.061960 -0.049114 -0.031434 0.021102 0.104896 -0.252193 -0.091770 -0.028816 0.120586 9.561287 5.006107 0.511834 1.836151 7.395181 -2.127954 16.282573 0.000003 29 C 9.158012 2.213234 3.381989 -0.022166 41.384591 0.42537367E+03 0.98431049E+04 10.304539 6.770701 0.054824 2.023165 0.999264 26.827798 73.957063 0.654963 0.404136 -1.083421 -0.007598 0.008055 -0.044812 0.046159 0.006885 0.000701 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24.847730 2.243527 8.649552 6.593287 3.141225 19.817526 0.000001 68 C 2.269854 7.590242 0.340625 -0.105869 84.522407 0.46147490E+03 0.10930305E+05 15.871333 7.153519 0.388357 2.077493 0.999678 29.568525 83.264742 0.621869 0.415837 -1.072557 0.110527 0.025080 0.083634 0.140853 -0.020767 -0.071861 -0.003042 -0.024955 0.050690 -0.080328 0.006474 0.073854 27.148873 42.899232 6.441620 25.963488 9.811189 4.984016 28.736197 0.000002 69 C 5.603102 8.325857 2.866862 -0.114805 36.327264 0.43481054E+03 0.10260312E+05 9.682071 7.064577 -0.172959 1.914497 0.999354 29.756907 86.738451 0.603034 0.430431 -1.051567 -0.011908 -0.003272 -0.008899 0.015222 0.002834 0.027590 -0.014152 -0.049240 -0.069822 -0.048124 0.008408 0.039716 12.063815 14.342615 -0.737925 -4.852084 5.606033 2.323313 16.242796 0.000009 70 C 19.270304 15.148229 7.223092 0.158590 45.972878 0.37537664E+03 0.84793996E+04 11.214685 6.527324 -0.252609 1.946570 0.998757 25.503933 71.110843 0.637051 0.425632 -1.061839 0.028195 0.022164 0.002120 0.035926 0.021136 0.001754 0.001379 0.010272 -0.087003 -0.029077 -0.007251 0.036328 17.086829 24.848736 8.919352 0.549916 20.513743 0.432285 5.898009 0.000001 71 C 20.422086 16.053636 7.315709 -0.105692 84.504747 0.46138085E+03 0.10927458E+05 15.868969 7.152600 0.388663 2.077621 0.999678 29.565763 83.253071 0.621938 0.415814 -1.072578 -0.110520 -0.086879 -0.008641 0.140845 -0.074496 -0.006656 -0.005232 -0.036207 0.016906 -0.080316 0.006469 0.073847 27.144570 42.892299 26.711434 1.363001 29.909929 1.071444 8.631481 0.000002 72 C 17.088838 13.433397 7.076228 -0.114804 36.327196 0.43480954E+03 0.10260282E+05 9.682058 7.064567 -0.172955 1.914499 0.999354 29.756871 86.738307 0.603035 0.430431 -1.051567 0.011908 0.009361 0.001511 0.015222 0.027624 -0.002488 -0.001956 0.013426 0.118176 -0.048124 0.008409 0.039715 12.063798 14.342590 -4.903683 0.202555 16.725916 0.159227 5.122889 0.000009 73 C 19.270304 9.983837 13.489437 0.158590 45.972880 0.37537652E+03 0.84793963E+04 11.214685 6.527322 -0.252609 1.946570 0.998757 25.503934 71.110846 0.637051 0.425632 -1.061839 0.028195 0.006314 0.021351 0.035926 0.005760 0.020412 0.008472 0.046721 0.022341 -0.029077 -0.007251 0.036328 17.086830 24.848740 2.243651 8.650042 6.593488 3.141357 19.818261 0.000001 74 C 20.422086 10.247708 14.360477 -0.105692 84.504849 0.46138128E+03 0.10927471E+05 15.868981 7.152603 0.388662 2.077621 0.999678 29.565766 83.253084 0.621938 0.415814 -1.072578 -0.110520 -0.025078 -0.083628 0.140845 -0.020765 -0.071853 -0.003041 -0.024947 0.050688 -0.080316 0.006470 0.073847 27.144595 42.892338 6.440580 25.959178 9.809805 4.983207 28.731643 0.000003 75 C 17.088838 9.512093 11.834240 -0.114804 36.327181 0.43480963E+03 0.10260284E+05 9.682056 7.064568 -0.172955 1.914499 0.999354 29.756871 86.738306 0.603035 0.430431 -1.051567 0.011908 0.003272 0.008900 0.015222 0.002835 0.027591 -0.014152 -0.049240 -0.069823 -0.048124 0.008409 0.039716 12.063793 14.342590 -0.737922 -4.852068 5.606024 2.323308 16.242765 0.000009 76 C 14.251964 16.367746 13.489437 0.158590 45.972866 0.37537646E+03 0.84793946E+04 11.214683 6.527322 -0.252609 1.946570 0.998757 25.503933 71.110841 0.637051 0.425632 -1.061839 0.012794 0.025906 0.021351 0.035926 0.015838 0.013053 0.017834 -0.036224 0.022341 -0.029077 -0.007250 0.036328 17.086826 8.641094 6.182301 5.095130 22.801129 7.663606 19.818255 0.000001 77 C 14.780354 17.424645 14.360477 -0.105693 84.504832 0.46138138E+03 0.10927474E+05 15.868980 7.152604 0.388662 2.077621 0.999678 29.565767 83.253087 0.621938 0.415814 -1.072578 -0.050467 -0.101472 -0.083628 0.140845 -0.024173 -0.019922 -0.069103 0.003106 0.050688 -0.080316 0.006469 0.073847 27.144594 14.610276 13.313463 10.972263 38.091869 24.048295 28.731637 0.000002 78 C 13.278432 14.359371 11.834240 -0.114804 36.327164 0.43480960E+03 0.10260284E+05 9.682053 7.064568 -0.172955 1.914498 0.999354 29.756873 86.738316 0.603035 0.430431 -1.051567 0.005991 0.010799 0.008900 0.015222 -0.008780 -0.007236 0.030152 0.046350 -0.069823 -0.048124 0.008409 0.039715 12.063788 5.754540 1.349075 1.111838 14.194065 -5.263465 16.242760 0.000009 79 O 18.334442 6.798212 7.432730 -0.578098 31.267244 0.46263699E+03 0.10687982E+05 7.779815 6.530873 0.534019 2.216803 0.998989 27.155483 69.472124 0.766862 0.345727 -1.152311 0.024504 -0.025958 0.010762 0.037284 -0.050974 -0.002342 -0.005606 0.075813 0.160675 -0.090558 0.036734 0.053824 9.067903 8.446907 -3.927256 0.126901 13.210417 -0.292374 5.546384 0.000004 80 O 5.103690 7.120176 7.666478 -0.579392 29.831701 0.45353515E+03 0.10416123E+05 7.506761 6.439597 0.587198 2.234580 0.999183 27.091030 68.894180 0.777810 0.342876 -1.155770 -0.011902 -0.030458 -0.001469 0.032734 0.062115 -0.011888 0.007580 0.005788 0.107039 -0.081621 0.035947 0.045675 8.625498 6.593850 1.529647 0.126686 13.814814 0.276172 5.467829 0.000006 81 O 12.680937 15.786425 5.253145 -0.578098 31.267248 0.46263724E+03 0.10687989E+05 7.779815 6.530875 0.534019 2.216803 0.998989 27.155484 69.472126 0.766862 0.345727 -1.152311 0.011233 0.022488 -0.027535 0.037284 -0.018958 -0.038304 -0.041723 0.020949 -0.174806 -0.090558 0.036734 0.053824 9.067902 5.581545 0.070657 0.217061 8.581779 -4.044819 13.040384 0.000004 82 O 9.839354 2.861146 5.524527 -0.579392 29.831691 0.45353487E+03 0.10416115E+05 7.506758 6.439594 0.587198 2.234580 0.999183 27.091031 68.894180 0.777810 0.342876 -1.155770 -0.009865 -0.009851 -0.029616 0.032734 -0.011621 0.011483 0.062292 0.045857 -0.064554 -0.081621 0.035947 0.045674 8.625495 6.107196 0.534823 2.118512 6.362651 1.005449 13.406636 0.000006 83 O 10.935438 10.392559 14.492199 -0.578098 31.267237 0.46263704E+03 0.10687983E+05 7.779813 6.530873 0.534019 2.216803 0.998989 27.155484 69.472124 0.766862 0.345727 -1.152311 -0.019437 0.016283 0.027334 0.037284 -0.011218 -0.026233 -0.005245 -0.136204 0.094498 -0.090558 0.036734 0.053824 9.067899 11.142483 -1.124814 -4.449376 5.799829 1.109955 10.261384 0.000004 84 O 8.123994 8.151489 1.753106 -0.579392 29.831683 0.45353483E+03 0.10416113E+05 7.506757 6.439594 0.587198 2.234580 0.999183 27.091030 68.894176 0.777810 0.342876 -1.155770 -0.032407 -0.002277 -0.004012 0.032734 0.015271 0.054604 -0.027266 -0.019682 -0.107615 -0.081621 0.035947 0.045675 8.625491 14.114136 0.235880 -0.349367 5.519703 0.208676 6.242635 0.000006 85 O 11.756502 1.627347 7.268372 -0.578097 31.267189 0.46263604E+03 0.10687954E+05 7.779803 6.530865 0.534022 2.216805 0.998989 27.155463 69.472039 0.766863 0.345727 -1.152311 0.019437 -0.029941 -0.010762 0.037284 -0.027893 -0.006000 -0.000952 -0.114144 0.160674 -0.090557 0.036734 0.053823 9.067887 11.142463 -4.582303 -0.254137 10.514822 0.192353 5.546376 0.000004 86 O 14.567946 14.559951 7.034624 -0.579392 29.831685 0.45353503E+03 0.10416119E+05 7.506757 6.439596 0.587198 2.234580 0.999183 27.091032 68.894182 0.777810 0.342876 -1.155770 0.032407 0.004373 0.001469 0.032734 0.056516 0.004558 -0.013342 0.051869 0.107039 -0.081621 0.035947 0.045675 8.625488 14.114127 -0.297875 0.298278 6.294512 0.057887 5.467826 0.000005 87 O 4.357498 9.243438 9.447957 -0.578097 31.267202 0.46263616E+03 0.10687957E+05 7.779805 6.530866 0.534023 2.216805 0.998989 27.155463 69.472037 0.766863 0.345727 -1.152311 -0.024504 -0.005605 0.027536 0.037284 -0.012036 -0.049588 -0.027369 -0.036014 -0.174805 -0.090557 0.036734 0.053824 9.067891 8.446900 -0.625661 -3.879169 5.716410 1.166063 13.040364 0.000004 88 O 17.588250 8.952491 9.176575 -0.579392 29.831691 0.45353509E+03 0.10416121E+05 7.506758 6.439596 0.587198 2.234580 0.999183 27.091032 68.894182 0.777810 0.342876 -1.155770 0.011902 0.007260 0.029616 0.032734 0.000197 0.063242 -0.003552 -0.051410 -0.064554 -0.081622 0.035947 0.045675 8.625491 6.593849 0.416559 1.477275 5.875997 1.821169 13.406628 0.000006 89 O 10.011003 9.665868 0.208903 -0.578097 31.267193 0.46263636E+03 0.10687962E+05 7.779804 6.530867 0.534023 2.216805 0.998989 27.155463 69.472039 0.766863 0.345727 -1.152311 -0.011233 0.022733 -0.027334 0.037284 -0.041220 -0.011291 -0.024253 0.110717 0.094497 -0.090557 0.036734 0.053823 9.067887 5.581537 0.226560 0.027892 11.360750 -4.585638 10.261372 0.000004 90 O 12.852586 11.868597 12.947996 -0.579392 29.831694 0.45353503E+03 0.10416119E+05 7.506758 6.439596 0.587198 2.234580 0.999183 27.091033 68.894188 0.777810 0.342876 -1.155770 0.009865 0.030953 0.004012 0.032734 0.009051 -0.013601 0.059499 0.031503 -0.107615 -0.081621 0.035947 0.045675 8.625492 6.107195 2.181664 0.120274 13.526646 -0.388765 6.242634 0.000006 91 O 4.357498 11.039738 7.268372 -0.578097 31.267199 0.46263619E+03 0.10687957E+05 7.779805 6.530866 0.534023 2.216805 0.998989 27.155462 69.472033 0.766863 0.345727 -1.152311 -0.024504 0.025958 -0.010762 0.037284 -0.050974 -0.002342 -0.005606 0.075813 0.160674 -0.090557 0.036734 0.053823 9.067891 8.446898 -3.927251 0.126901 13.210397 -0.292373 5.546377 0.000004 92 O 17.588250 10.717774 7.034624 -0.579392 29.831695 0.45353511E+03 0.10416121E+05 7.506759 6.439596 0.587199 2.234580 0.999183 27.091030 68.894176 0.777810 0.342876 -1.155770 0.011902 0.030458 0.001469 0.032734 0.062115 -0.011888 0.007580 0.005788 0.107039 -0.081621 0.035947 0.045675 8.625494 6.593847 1.529645 0.126685 13.814807 0.276173 5.467827 0.000006 93 O 10.011003 2.051525 9.447957 -0.578097 31.267206 0.46263649E+03 0.10687966E+05 7.779806 6.530868 0.534022 2.216805 0.998989 27.155464 69.472039 0.766863 0.345727 -1.152311 -0.011233 -0.022488 0.027536 0.037284 -0.018957 -0.038304 -0.041723 0.020949 -0.174805 -0.090557 0.036734 0.053823 9.067891 5.581538 0.070657 0.217061 8.581770 -4.044814 13.040365 0.000004 94 O 12.852586 14.976804 9.176575 -0.579392 29.831690 0.45353491E+03 0.10416116E+05 7.506758 6.439595 0.587198 2.234580 0.999183 27.091032 68.894182 0.777810 0.342876 -1.155770 0.009865 0.009851 0.029616 0.032734 -0.011621 0.011483 0.062292 0.045857 -0.064554 -0.081621 0.035947 0.045675 8.625492 6.107195 0.534822 2.118511 6.362650 1.005448 13.406630 0.000006 95 O 11.756502 7.445391 0.208903 -0.578097 31.267199 0.46263635E+03 0.10687962E+05 7.779805 6.530867 0.534023 2.216805 0.998989 27.155464 69.472040 0.766863 0.345727 -1.152311 0.019437 -0.016283 -0.027334 0.037284 -0.011218 -0.026233 -0.005245 -0.136204 0.094497 -0.090557 0.036734 0.053824 9.067889 11.142469 -1.124812 -4.449369 5.799823 1.109953 10.261374 0.000004 96 O 14.567946 9.686461 12.947996 -0.579392 29.831685 0.45353493E+03 0.10416116E+05 7.506757 6.439595 0.587198 2.234580 0.999183 27.091033 68.894184 0.777810 0.342876 -1.155770 0.032407 0.002277 0.004012 0.032734 0.015271 0.054604 -0.027266 -0.019682 -0.107615 -0.081622 0.035947 0.045675 8.625489 14.114131 0.235880 -0.349367 5.519702 0.208676 6.242634 0.000006 97 O 10.935438 16.210603 7.432730 -0.578098 31.267230 0.46263678E+03 0.10687976E+05 7.779812 6.530872 0.534019 2.216803 0.998989 27.155484 69.472126 0.766862 0.345727 -1.152311 -0.019437 0.029941 0.010762 0.037284 -0.027893 -0.006000 -0.000952 -0.114145 0.160675 -0.090558 0.036734 0.053824 9.067897 11.142478 -4.582309 -0.254138 10.514832 0.192353 5.546382 0.000004 98 O 8.123994 3.277999 7.666478 -0.579392 29.831684 0.45353495E+03 0.10416117E+05 7.506757 6.439595 0.587198 2.234580 0.999183 27.091029 68.894175 0.777810 0.342876 -1.155770 -0.032407 -0.004373 -0.001469 0.032734 0.056516 0.004558 -0.013342 0.051869 0.107039 -0.081621 0.035947 0.045675 8.625491 14.114132 -0.297874 0.298277 6.294514 0.057888 5.467827 0.000006 99 O 18.334442 8.594512 5.253145 -0.578098 31.267240 0.46263685E+03 0.10687977E+05 7.779814 6.530872 0.534019 2.216804 0.998989 27.155482 69.472119 0.766862 0.345727 -1.152311 0.024504 0.005605 -0.027535 0.037284 -0.012036 -0.049588 -0.027369 -0.036013 -0.174806 -0.090558 0.036734 0.053824 9.067902 8.446907 -0.625662 -3.879174 5.716416 1.166064 13.040381 0.000004 100 O 5.103690 8.885459 5.524527 -0.579392 29.831690 0.45353500E+03 0.10416118E+05 7.506758 6.439596 0.587198 2.234580 0.999183 27.091030 68.894176 0.777810 0.342876 -1.155770 -0.011902 -0.007260 -0.029616 0.032734 0.000197 0.063242 -0.003552 -0.051410 -0.064554 -0.081621 0.035947 0.045675 8.625493 6.593851 0.416560 1.477277 5.875998 1.821170 13.406632 0.000006 101 O 12.680937 8.172082 14.492199 -0.578098 31.267230 0.46263703E+03 0.10687982E+05 7.779812 6.530873 0.534019 2.216804 0.998989 27.155483 69.472121 0.766862 0.345727 -1.152311 0.011233 -0.022732 0.027334 0.037284 -0.041220 -0.011291 -0.024253 0.110717 0.094498 -0.090558 0.036734 0.053824 9.067896 5.581543 0.226560 0.027892 11.360765 -4.585644 10.261381 0.000004 102 O 9.839354 5.969353 1.753106 -0.579392 29.831690 0.45353489E+03 0.10416115E+05 7.506758 6.439594 0.587198 2.234580 0.999183 27.091031 68.894179 0.777810 0.342876 -1.155770 -0.009865 -0.030953 -0.004012 0.032734 0.009051 -0.013601 0.059498 0.031503 -0.107615 -0.081621 0.035947 0.045674 8.625493 6.107196 2.181665 0.120274 13.526649 -0.388764 6.242635 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000456 The total net atomic charge of the unit cell is -0.000007 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= 566793 The rms potential error without charges in kcal/mol is= 6.63289 The rms potential error with partial charges in kcal/mol is= 1.68133 The RRMSE value at monopole order= 0.25348 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.68670 The RRMSE value at monopole order with cloud penetration is= 0.25429 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32881 The RRMSE value at dipole order= 0.04957 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31770 The RRMSE value at dipole order with cloud penetration= 0.04790 ****************************************************** 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.