82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.578700 0.000000 0.000000 }, { -2.626523 10.247452 0.000000 }, { 0.000000 0.000000 15.828000 }] Zn 0.739320 2.433975 14.621748 0.972994 Zn 3.944488 2.856067 14.931502 0.950099 Zn 7.212857 7.813477 6.707748 0.972994 Zn 4.007689 7.391385 7.017502 0.950099 Zn 5.777978 8.926965 9.120252 0.972994 Zn 6.164895 5.717361 8.810498 0.950098 Zn 2.174199 1.320487 1.206252 0.972994 Zn 1.787282 4.530091 0.896498 0.950098 H 5.138213 0.824920 11.269536 0.148669 H 0.506180 8.504360 8.695903 0.134887 H 1.090974 0.473432 11.337596 0.120743 H 2.813964 9.422532 3.355536 0.148669 H 7.445997 1.743092 0.781903 0.134887 H 6.861203 9.774020 3.423596 0.120743 H 8.428824 5.065316 12.472464 0.148669 H -0.160212 7.645624 15.046097 0.134887 H 7.764441 9.073094 12.404404 0.120743 H -0.476647 5.182136 4.558464 0.148669 H 8.112389 2.601828 7.132097 0.134887 H 0.187736 1.174358 4.490404 0.120743 C 3.103557 0.913048 11.391412 -0.021067 C 4.334220 0.519546 10.918154 -0.111366 C 1.616525 9.760698 9.737386 -0.053969 C 0.474599 9.188890 9.325858 -0.102159 C -0.836376 9.631580 9.859261 -0.016158 C 1.884269 0.263360 10.895995 -0.097089 C 3.022327 1.787156 12.527862 0.581036 C 3.027589 9.237053 9.232472 0.605717 C -2.046582 9.181717 9.135922 0.590555 C 4.848620 9.334404 3.477412 -0.021067 C 3.617957 9.727906 3.004154 -0.111366 C 6.335652 0.486754 1.823386 -0.053969 C 7.477578 1.058562 1.411858 -0.102159 C 8.788553 0.615872 1.945261 -0.016158 C 6.067908 9.984092 2.981995 -0.097089 C 4.929850 8.460296 4.613862 0.581036 C 4.924588 1.010399 1.318472 0.605717 C 9.998759 1.065735 1.221922 0.590555 C 7.838283 7.014381 12.350588 -0.021067 C 8.525018 5.919953 12.823846 -0.111366 C -1.101529 6.258119 14.004614 -0.053969 C -0.831148 7.506259 14.416142 -0.102159 C -1.585471 8.666270 13.882739 -0.016158 C 8.164898 8.356797 12.846005 -0.097089 C 6.971378 6.876040 11.214138 0.581036 C -0.243936 5.021251 14.509528 0.605717 C -1.450169 9.950276 14.606078 0.590555 C 0.113894 3.233071 4.436588 -0.021067 C -0.572841 4.327499 4.909846 -0.111366 C 9.053706 3.989333 6.090614 -0.053969 C 8.783325 2.741193 6.502142 -0.102159 C 9.537648 1.581182 5.968739 -0.016158 C -0.212721 1.890655 4.932005 -0.097089 C 0.980799 3.371412 3.300138 0.581036 C 8.196113 5.226201 6.595528 0.605717 C 9.402346 0.297176 6.692078 0.590555 O 2.007941 2.521795 12.735209 -0.551948 O 4.101506 1.798530 13.332399 -0.549192 O 4.066930 9.601145 9.776956 -0.468410 O 2.845778 8.496470 8.208401 -0.561279 O 7.479252 9.767256 9.614244 -0.542552 O -1.987654 8.214255 8.374595 -0.534686 O 5.944236 7.725657 4.821209 -0.551948 O 3.850671 8.448922 5.418399 -0.549192 O 3.885247 0.646307 1.862956 -0.468410 O 5.106399 1.750982 0.294401 -0.561279 O 0.472925 0.480196 1.700244 -0.542552 O 9.939831 2.033197 0.460595 -0.534686 O 6.007886 7.676264 11.006791 -0.551948 O 7.228302 5.827828 10.409601 -0.549192 O -0.338576 3.924057 13.965044 -0.468410 O 0.428316 5.381244 15.533599 -0.561279 O 0.347740 0.577341 14.127756 -0.542552 O -0.498370 10.133398 15.367405 -0.534686 O 1.944291 2.571188 3.092791 -0.551948 O 0.723875 4.419624 2.495601 -0.549192 O 8.290753 6.323395 6.051044 -0.468410 O 7.523861 4.866208 7.619599 -0.561279 O 7.604437 9.670111 6.213756 -0.542552 O 8.450547 0.114054 7.453405 -0.534686 O 2.252057 2.902078 0.000000 -0.989648 O 5.700120 7.345374 7.914000 -0.989648 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 0.739320 2.433975 14.621748 0.972994 86.697970 0.18222374E+04 0.57857648E+05 16.510813 14.316702 -0.012368 1.872697 0.998222 45.453912 125.744912 0.457339 0.421806 -1.123869 -0.018046 0.014796 -0.032848 0.040293 0.013422 0.065352 0.032352 0.128600 0.087820 -0.088065 -0.022738 0.110803 19.529384 15.480581 -3.280204 -2.459712 25.480438 0.507299 17.627133 0.000002 2 Zn 3.944488 2.856067 14.931502 0.950099 77.981080 0.16987213E+04 0.53199167E+05 15.503932 13.944202 -0.033397 1.853557 0.999583 46.304302 128.805917 0.455645 0.429236 -1.114736 0.063582 0.019043 0.007022 0.066743 0.092323 -0.038766 -0.003579 0.021265 -0.475235 -0.164861 -0.010244 0.175105 16.832103 18.077029 -0.988540 -0.615616 12.137135 1.045914 20.282145 0.000005 3 Zn 7.212857 7.813477 6.707748 0.972994 86.697971 0.18222374E+04 0.57857647E+05 16.510813 14.316702 -0.012368 1.872697 0.998222 45.453912 125.744911 0.457339 0.421806 -1.123869 0.018046 -0.014796 -0.032848 0.040293 0.013422 -0.065352 -0.032352 0.128600 0.087820 -0.088065 -0.022738 0.110803 19.529385 15.480582 -3.280204 2.459713 25.480438 -0.507298 17.627133 0.000002 4 Zn 4.007689 7.391385 7.017502 0.950099 77.981079 0.16987212E+04 0.53199165E+05 15.503931 13.944202 -0.033397 1.853557 0.999583 46.304301 128.805914 0.455645 0.429236 -1.114736 -0.063582 -0.019043 0.007022 0.066743 0.092323 0.038766 0.003579 0.021265 -0.475235 -0.164861 -0.010244 0.175105 16.832103 18.077029 -0.988540 0.615615 12.137135 -1.045913 20.282145 0.000005 5 Zn 5.777978 8.926965 9.120252 0.972994 86.697971 0.18222370E+04 0.57857633E+05 16.510813 14.316700 -0.012368 1.872697 0.998222 45.453913 125.744914 0.457339 0.421806 -1.123869 -0.018814 0.013807 0.032848 0.040293 -0.019162 0.015113 0.071338 -0.125657 0.087819 -0.088065 -0.022738 0.110803 19.529386 26.441845 -0.470720 1.102124 14.519178 -2.256735 17.627135 0.000002 6 Zn 6.164895 5.717361 8.810498 0.950098 77.981090 0.16987217E+04 0.53199184E+05 15.503932 13.944203 -0.033397 1.853557 0.999583 46.304306 128.805928 0.455645 0.429236 -1.114736 -0.002660 -0.066320 -0.007022 0.066743 0.075826 0.006158 -0.038441 -0.107461 -0.475236 -0.164861 -0.010245 0.175105 16.832103 12.978809 -2.295267 1.166012 17.235353 -0.336657 20.282147 0.000005 7 Zn 2.174199 1.320487 1.206252 0.972994 86.697964 0.18222369E+04 0.57857627E+05 16.510812 14.316700 -0.012367 1.872697 0.998222 45.453911 125.744908 0.457339 0.421806 -1.123869 0.018814 -0.013807 0.032848 0.040293 -0.019162 -0.015113 -0.071338 -0.125657 0.087819 -0.088065 -0.022738 0.110803 19.529385 26.441842 -0.470719 -1.102124 14.519178 2.256735 17.627134 0.000002 8 Zn 1.787282 4.530091 0.896498 0.950098 77.981107 0.16987222E+04 0.53199203E+05 15.503935 13.944206 -0.033397 1.853557 0.999583 46.304310 128.805947 0.455645 0.429236 -1.114736 0.002660 0.066320 -0.007022 0.066743 0.075826 -0.006158 0.038441 -0.107462 -0.475236 -0.164861 -0.010245 0.175105 16.832106 12.978811 -2.295267 -1.166013 17.235356 0.336658 20.282151 0.000005 9 H 5.138213 0.824920 11.269536 0.148669 1.078832 0.78605474E+01 0.76023264E+02 1.671840 1.591920 -1.173446 2.351362 0.996647 3.220925 8.646468 0.523831 1.208985 -0.726712 0.038400 0.012276 0.022962 0.046395 0.008142 0.009327 0.001862 0.013195 -0.018791 -0.011136 -0.006124 0.017260 1.697331 2.097488 0.173278 0.110993 1.460381 0.162702 1.534124 0.000002 10 H 0.506180 8.504360 8.695903 0.134887 1.045392 0.77368886E+01 0.74638792E+02 1.639663 1.579041 -1.152795 2.344600 0.997063 3.307772 8.910278 0.525359 1.208515 -0.725736 0.001292 -0.031720 -0.027577 0.042051 -0.000225 -0.000062 0.007813 -0.019269 0.011011 -0.011472 -0.002346 0.013818 1.651167 1.625180 0.015683 -0.018425 1.662452 0.380543 1.665869 0.000002 11 H 1.090974 0.473432 11.337596 0.120743 1.120426 0.86803697E+01 0.87532212E+02 1.819522 1.751786 -1.328889 2.257483 0.993605 3.711969 10.754413 0.458164 1.325730 -0.698215 -0.038081 0.008645 0.018942 0.043402 -0.004126 -0.008675 0.003794 0.019214 -0.014270 -0.010253 -0.006582 0.016835 1.845328 2.048191 -0.029756 -0.313212 1.594307 0.154784 1.893485 0.000001 12 H 2.813964 9.422532 3.355536 0.148669 1.078833 0.78605496E+01 0.76023285E+02 1.671839 1.591920 -1.173446 2.351361 0.996647 3.220926 8.646469 0.523831 1.208985 -0.726712 -0.038400 -0.012276 0.022962 0.046395 0.008142 -0.009327 -0.001862 0.013195 -0.018791 -0.011136 -0.006124 0.017260 1.697331 2.097488 0.173277 -0.110993 1.460381 -0.162702 1.534123 0.000002 13 H 7.445997 1.743092 0.781903 0.134887 1.045391 0.77368806E+01 0.74638696E+02 1.639662 1.579041 -1.152794 2.344601 0.997063 3.307770 8.910272 0.525359 1.208515 -0.725736 -0.001292 0.031720 -0.027577 0.042051 -0.000225 0.000062 -0.007813 -0.019269 0.011011 -0.011472 -0.002346 0.013818 1.651166 1.625179 0.015683 0.018425 1.662452 -0.380542 1.665869 0.000002 14 H 6.861203 9.774020 3.423596 0.120743 1.120426 0.86803727E+01 0.87532249E+02 1.819522 1.751786 -1.328889 2.257483 0.993605 3.711970 10.754416 0.458164 1.325730 -0.698215 0.038081 -0.008645 0.018942 0.043402 -0.004126 0.008675 -0.003794 0.019214 -0.014270 -0.010253 -0.006582 0.016835 1.845328 2.048191 -0.029756 0.313212 1.594307 -0.154785 1.893485 0.000001 15 H 8.428824 5.065316 12.472464 0.148669 1.078831 0.78605363E+01 0.76023102E+02 1.671836 1.591917 -1.173446 2.351362 0.996647 3.220923 8.646449 0.523833 1.208982 -0.726713 -0.002357 -0.040245 -0.022962 0.046395 0.003965 -0.000512 0.009498 -0.019401 -0.018791 -0.011136 -0.006124 0.017260 1.697327 1.416303 -0.001316 0.130049 2.141558 0.147914 1.534120 0.000002 16 H -0.160212 7.645624 15.046097 0.134887 1.045391 0.77368814E+01 0.74638700E+02 1.639662 1.579040 -1.152795 2.344600 0.997063 3.307771 8.910272 0.525359 1.208514 -0.725736 0.031048 0.006624 0.027577 0.042051 0.004437 0.007584 0.001880 0.017110 0.011011 -0.011472 -0.002346 0.013818 1.651166 1.652610 0.022713 0.373202 1.635020 0.076634 1.665868 0.000002 17 H 7.764441 9.073094 12.404404 0.120743 1.120427 0.86803735E+01 0.87532256E+02 1.819522 1.751786 -1.328889 2.257483 0.993605 3.711970 10.754415 0.458164 1.325730 -0.698215 -0.017829 0.034742 -0.018942 0.043402 -0.008238 0.005829 -0.007462 -0.012876 -0.014270 -0.010253 -0.006582 0.016835 1.845328 1.636600 -0.135251 0.227704 2.005898 -0.264974 1.893485 0.000001 18 H -0.476647 5.182136 4.558464 0.148669 1.078831 0.78605366E+01 0.76023107E+02 1.671836 1.591917 -1.173446 2.351362 0.996647 3.220923 8.646450 0.523833 1.208982 -0.726713 0.002357 0.040245 -0.022962 0.046395 0.003965 0.000512 -0.009498 -0.019401 -0.018791 -0.011136 -0.006124 0.017260 1.697327 1.416303 -0.001316 -0.130049 2.141558 -0.147914 1.534121 0.000002 19 H 8.112389 2.601828 7.132097 0.134887 1.045391 0.77368774E+01 0.74638658E+02 1.639662 1.579041 -1.152795 2.344600 0.997063 3.307770 8.910272 0.525359 1.208515 -0.725736 -0.031048 -0.006624 0.027577 0.042051 0.004437 -0.007584 -0.001880 0.017110 0.011010 -0.011472 -0.002346 0.013818 1.651166 1.652610 0.022713 -0.373202 1.635020 -0.076634 1.665869 0.000002 20 H 0.187736 1.174358 4.490404 0.120743 1.120426 0.86803699E+01 0.87532215E+02 1.819522 1.751786 -1.328889 2.257483 0.993605 3.711969 10.754413 0.458164 1.325730 -0.698215 0.017829 -0.034742 -0.018942 0.043402 -0.008238 -0.005829 0.007462 -0.012876 -0.014270 -0.010253 -0.006582 0.016835 1.845328 1.636600 -0.135251 -0.227704 2.005898 0.264974 1.893485 0.000001 21 C 3.103557 0.913048 11.391412 -0.021067 38.693860 0.43057392E+03 0.10032424E+05 9.888012 6.880978 -0.016799 2.005195 0.999176 27.114981 75.959368 0.637476 0.412367 -1.073819 -0.020988 -0.026714 -0.034512 0.048427 -0.013604 0.023090 -0.006111 0.015674 -0.038127 -0.026088 -0.007637 0.033725 12.325210 12.346357 0.033618 -1.479240 10.199418 6.856595 14.429855 -0.000001 22 C 4.334220 0.519546 10.918154 -0.111366 35.870513 0.47963792E+03 0.11551234E+05 9.540720 7.396657 -0.055824 1.947254 0.999291 30.036789 87.262622 0.594569 0.427749 -1.057583 0.006244 -0.030446 -0.000848 0.031091 0.012401 0.026637 -0.028481 -0.029786 0.028110 -0.047400 0.007054 0.040346 10.996468 13.471359 -1.426837 -3.235276 8.283764 4.467481 11.234283 0.000003 23 C 1.616525 9.760698 9.737386 -0.053969 42.726708 0.49227577E+03 0.11787336E+05 10.464132 7.278577 0.068133 2.008670 0.999071 28.188893 78.448398 0.633845 0.403567 -1.086336 -0.045588 0.024359 0.015350 0.053919 -0.005266 -0.006765 0.031548 -0.009748 0.093256 -0.027935 -0.021132 0.049067 13.533773 21.734699 -1.189543 -3.372138 8.447491 3.942949 10.419128 0.000001 24 C 0.474599 9.188890 9.325858 -0.102159 34.834165 0.44429940E+03 0.10531499E+05 9.412499 7.147814 -0.154490 1.921015 0.999233 29.682272 86.461796 0.599225 0.431223 -1.052028 -0.023363 0.008335 0.010066 0.026770 -0.010552 -0.003909 -0.028107 -0.078562 0.118643 -0.061071 0.001632 0.059438 11.153997 18.987823 0.674488 -0.689797 6.933631 2.295815 7.540537 0.000004 25 C -0.836376 9.631580 9.859261 -0.016158 40.272469 0.44080129E+03 0.10308191E+05 10.145380 6.948427 0.105113 2.044321 0.999328 26.925955 75.019484 0.637683 0.410735 -1.077281 0.027533 0.000558 0.012043 0.030057 -0.018614 -0.032370 -0.004037 -0.004955 -0.061349 -0.044992 0.007933 0.037060 12.991359 18.349439 2.951386 4.015294 8.351159 4.704166 12.273480 -0.000000 26 C 1.884269 0.263360 10.895995 -0.097089 36.219427 0.46989529E+03 0.11339396E+05 9.763123 7.431296 -0.321863 1.870565 0.998521 30.285276 90.152149 0.575914 0.440717 -1.042245 0.041017 0.008239 0.001000 0.041848 -0.034559 -0.001281 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0.045833 0.022364 0.060094 -0.017591 -0.075612 0.005763 0.069849 8.262471 12.513235 -0.433193 -1.075870 5.642306 -0.144936 6.631872 0.000001 68 O 9.939831 2.033197 0.460595 -0.534686 33.523955 0.51262091E+03 0.12179780E+05 8.265702 7.017404 0.420832 2.192857 0.997213 27.196637 71.119374 0.715608 0.360237 -1.137777 -0.023117 -0.004544 0.020807 0.031432 0.013665 0.014627 0.011432 -0.121327 0.113290 -0.082546 0.028212 0.054334 9.312296 7.989530 1.690470 -2.910660 9.255871 -4.110470 10.691487 0.000001 69 O 6.007886 7.676264 11.006791 -0.551948 31.640178 0.49051642E+03 0.11533504E+05 7.899087 6.817266 0.477386 2.192375 0.998375 27.760383 72.351591 0.733162 0.355302 -1.141049 0.003886 0.008555 0.038421 0.039553 -0.028533 -0.035377 -0.060977 0.027772 -0.156592 -0.103142 0.045140 0.058001 8.726800 10.196295 -3.117640 2.853166 7.580759 -2.234716 8.403345 0.000001 70 O 7.228302 5.827828 10.409601 -0.549192 30.973092 0.48222819E+03 0.11233374E+05 7.662990 6.626651 0.536847 2.221142 0.998502 27.117027 69.191683 0.769984 0.341481 -1.158276 0.038816 0.021601 0.021087 0.049173 -0.003150 -0.014939 0.056212 -0.074981 0.118110 -0.060030 -0.027065 0.087095 8.372098 5.393371 0.012745 1.542085 7.904715 2.985392 11.818208 -0.000002 71 O -0.338576 3.924057 13.965044 -0.468410 29.509384 0.38638904E+03 0.85313756E+04 7.494540 5.969516 0.630881 2.301995 0.997701 25.000331 62.476704 0.802098 0.345848 -1.152495 -0.011566 0.001292 -0.004943 0.012644 0.015997 -0.052285 0.017593 -0.046132 -0.031735 -0.072175 0.033227 0.038948 8.919107 5.865489 -2.894905 0.406895 15.068104 0.412903 5.823729 0.000002 72 O 0.428316 5.381244 15.533599 -0.561279 32.844544 0.48940257E+03 0.11450548E+05 7.997166 6.721118 0.585578 2.244874 0.998226 26.969791 69.122144 0.756307 0.346137 -1.153567 -0.052251 0.004149 0.001480 0.052437 0.029934 0.008838 0.008183 0.040998 0.148866 -0.061181 0.008212 0.052969 8.813149 7.700206 -1.769698 4.106675 8.093272 -1.731321 10.645967 0.000001 73 O 0.347740 0.577341 14.127756 -0.542552 29.564000 0.47742620E+03 0.11124844E+05 7.511012 6.679717 0.521159 2.233347 0.997394 26.788574 68.992282 0.750028 0.350462 -1.147564 -0.007988 -0.021710 -0.013866 0.026970 -0.051495 -0.010284 -0.049951 -0.012037 -0.017591 -0.075612 0.005763 0.069849 8.262468 6.274239 -2.032309 -0.126722 11.881293 1.078166 6.631871 0.000001 74 O -0.498370 10.133398 15.367405 -0.534686 33.523954 0.51262094E+03 0.12179780E+05 8.265701 7.017405 0.420831 2.192857 0.997213 27.196638 71.119378 0.715608 0.360237 -1.137777 0.001338 -0.023521 -0.020807 0.031432 0.041161 -0.007443 -0.017007 0.093222 0.113290 -0.082546 0.028212 0.054334 9.312294 8.364659 1.786616 3.259089 8.880738 3.840081 10.691486 0.000001 75 O 1.944291 2.571188 3.092791 -0.551948 31.640177 0.49051641E+03 0.11533504E+05 7.899087 6.817266 0.477386 2.192375 0.998375 27.760382 72.351589 0.733162 0.355303 -1.141049 -0.003886 -0.008555 0.038421 0.039553 -0.028533 0.035377 0.060977 0.027772 -0.156592 -0.103142 0.045140 0.058001 8.726800 10.196295 -3.117640 -2.853166 7.580760 2.234716 8.403345 0.000001 76 O 0.723875 4.419624 2.495601 -0.549192 30.973090 0.48222816E+03 0.11233373E+05 7.662989 6.626651 0.536847 2.221142 0.998502 27.117026 69.191680 0.769984 0.341481 -1.158276 -0.038816 -0.021601 0.021087 0.049173 -0.003150 0.014939 -0.056212 -0.074981 0.118110 -0.060030 -0.027065 0.087095 8.372098 5.393371 0.012745 -1.542085 7.904714 -2.985392 11.818208 -0.000001 77 O 8.290753 6.323395 6.051044 -0.468410 29.509391 0.38638916E+03 0.85313789E+04 7.494541 5.969517 0.630881 2.301995 0.997701 25.000333 62.476713 0.802097 0.345848 -1.152495 0.011566 -0.001292 -0.004943 0.012644 0.015997 0.052285 -0.017593 -0.046132 -0.031735 -0.072175 0.033227 0.038948 8.919109 5.865490 -2.894906 -0.406895 15.068108 -0.412903 5.823730 0.000002 78 O 7.523861 4.866208 7.619599 -0.561279 32.844544 0.48940258E+03 0.11450548E+05 7.997166 6.721118 0.585578 2.244874 0.998226 26.969791 69.122144 0.756307 0.346137 -1.153567 0.052251 -0.004149 0.001480 0.052436 0.029934 -0.008838 -0.008183 0.040998 0.148866 -0.061181 0.008212 0.052969 8.813149 7.700206 -1.769698 -4.106675 8.093272 1.731321 10.645967 0.000001 79 O 7.604437 9.670111 6.213756 -0.542552 29.563999 0.47742619E+03 0.11124843E+05 7.511011 6.679717 0.521159 2.233347 0.997394 26.788575 68.992282 0.750028 0.350462 -1.147564 0.007988 0.021710 -0.013866 0.026970 -0.051495 0.010284 0.049951 -0.012037 -0.017591 -0.075612 0.005763 0.069849 8.262467 6.274238 -2.032309 0.126722 11.881292 -1.078165 6.631870 0.000002 80 O 8.450547 0.114054 7.453405 -0.534686 33.523957 0.51262101E+03 0.12179783E+05 8.265702 7.017405 0.420831 2.192857 0.997213 27.196638 71.119382 0.715608 0.360237 -1.137777 -0.001338 0.023521 -0.020807 0.031432 0.041161 0.007443 0.017007 0.093222 0.113290 -0.082546 0.028212 0.054334 9.312296 8.364660 1.786617 -3.259090 8.880740 -3.840081 10.691487 0.000001 81 O 2.252057 2.902078 0.000000 -0.989648 58.771270 0.13317503E+04 0.40026958E+05 11.505793 10.786951 -0.185698 1.854730 0.998760 38.114364 110.783861 0.621972 0.327647 -1.169291 -0.020656 -0.026618 0.000000 0.033693 -0.015572 -0.021349 0.016567 0.007982 -0.012185 -0.022185 -0.014044 0.036229 12.410667 12.975436 -1.462914 -2.207371 12.225511 1.712949 12.031053 0.000000 82 O 5.700120 7.345374 7.914000 -0.989648 58.771266 0.13317502E+04 0.40026952E+05 11.505792 10.786950 -0.185697 1.854730 0.998760 38.114362 110.783849 0.621972 0.327647 -1.169291 0.020656 0.026618 0.000000 0.033693 -0.015572 0.021349 -0.016567 0.007982 -0.012185 -0.022185 -0.014044 0.036229 12.410665 12.975435 -1.462914 2.207371 12.225509 -1.712949 12.031052 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000192 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= 100794 The rms potential error without charges in kcal/mol is= 10.73743 The rms potential error with partial charges in kcal/mol is= 1.37196 The RRMSE value at monopole order= 0.12777 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37814 The RRMSE value at monopole order with cloud penetration is= 0.12835 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38533 The RRMSE value at dipole order= 0.03589 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37930 The RRMSE value at dipole order with cloud penetration= 0.03532 ****************************************************** 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.