108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.886000 0.000000 0.000000 }, { 1.954029 10.742734 0.000000 }, { 0.226004 0.135366 14.088537 }] Zn 9.690166 9.088352 11.281255 0.852457 Zn 9.695401 9.095335 8.329566 0.851659 Zn 3.375867 1.789748 2.807282 0.852457 Zn 3.370632 1.782765 5.758971 0.851659 H 7.482233 2.814773 8.068505 0.114819 H 7.895045 5.178075 8.169943 0.127933 H 9.970931 4.586667 11.577960 0.103583 H 9.246990 2.399428 11.687850 0.111395 H 5.434038 9.462486 7.744469 0.116420 H 3.082955 9.490810 7.785326 0.115114 H 3.072557 8.669239 11.724480 0.110481 H 5.437479 8.822409 11.789288 0.118041 H 11.601096 8.741383 6.039756 0.101319 H 11.658693 8.705407 3.748960 0.128346 H 7.643749 9.246119 3.785590 0.128106 H 7.745435 9.323242 6.110198 0.100607 H 11.018073 7.572561 1.677945 0.130337 H 10.909455 7.549592 13.486956 0.099902 H 8.577571 10.636765 13.568670 0.080548 H 8.236598 10.461129 1.773747 0.129197 H 5.583800 8.063327 6.020032 0.114819 H 5.170988 5.700025 5.918594 0.127933 H 3.095102 6.291433 2.510577 0.103584 H 3.819043 8.478672 2.400687 0.111396 H 7.631995 1.415614 6.344068 0.116420 H 9.983078 1.387290 6.303211 0.115115 H 9.993476 2.208861 2.364057 0.110481 H 7.628554 2.055691 2.299249 0.118042 H 1.464937 2.136717 8.048781 0.101319 H 1.407340 2.172693 10.339577 0.128346 H 5.422284 1.631981 10.302947 0.128106 H 5.320598 1.554858 7.978339 0.100606 H 2.047960 3.305539 12.410592 0.130337 H 2.156578 3.328508 0.601581 0.099902 H 4.488462 0.241335 0.519867 0.080548 H 4.829435 0.416971 12.314790 0.129196 C 8.037482 0.920845 9.859158 0.602598 C 8.427595 2.346514 9.870429 -0.032670 C 7.968903 3.189132 8.792656 -0.124068 C 8.250616 4.585972 8.822242 -0.116962 C 9.111750 5.063690 9.905650 -0.008566 C 9.439945 4.248955 10.866489 -0.115073 C 9.059943 2.916228 10.912981 -0.110547 C 9.419956 6.543890 9.890153 0.617725 C 7.121349 9.196114 9.761947 0.593490 C 5.643494 9.144576 9.764765 -0.036357 C 4.962309 9.330655 8.558786 -0.110414 C 3.562047 9.314799 8.585695 -0.098284 C 2.856478 9.048830 9.750676 -0.021498 C 3.553020 8.853859 10.925660 -0.114652 C 4.965100 8.923046 10.970744 -0.117353 C 12.246958 9.002582 9.745041 0.598124 C 10.786247 8.847458 5.563563 0.111761 C 10.836186 8.821545 4.208246 -0.179738 C 9.604761 8.977998 3.496775 0.104597 C 8.480038 9.147198 4.223743 -0.174185 C 8.542461 9.177734 5.612873 0.120307 C 9.574770 8.972257 2.004799 0.127925 C 10.375853 8.127082 1.251062 -0.184915 C 10.462182 8.230021 13.977238 0.101970 C 9.068794 9.967622 14.029365 0.109782 C 8.799007 9.848677 1.314461 -0.183661 C 5.028551 9.957255 4.229379 0.602598 C 4.638438 8.531586 4.218108 -0.032670 C 5.097130 7.688968 5.295881 -0.124067 C 4.815417 6.292128 5.266295 -0.116963 C 3.954283 5.814410 4.182887 -0.008566 C 3.626088 6.629145 3.222048 -0.115073 C 4.006090 7.961872 3.175556 -0.110547 C 3.646077 4.334210 4.198384 0.617725 C 5.944684 1.681986 4.326590 0.593490 C 7.422539 1.733524 4.323772 -0.036357 C 8.103724 1.547445 5.529751 -0.110414 C 9.503986 1.563301 5.502842 -0.098285 C 10.209555 1.829270 4.337861 -0.021498 C 9.513013 2.024241 3.162877 -0.114652 C 8.100933 1.955054 3.117793 -0.117353 C 0.819075 1.875518 4.343496 0.598124 C 2.279786 2.030642 8.524974 0.111761 C 2.229847 2.056555 9.880291 -0.179738 C 3.461272 1.900102 10.591762 0.104597 C 4.585995 1.730902 9.864794 -0.174185 C 4.523572 1.700366 8.475664 0.120307 C 3.491263 1.905843 12.083738 0.127925 C 2.690180 2.751018 12.837475 -0.184915 C 2.603851 2.648079 0.111299 0.101970 C 3.997239 0.910478 0.059172 0.109782 C 4.267026 1.029423 12.774076 -0.183661 N 9.681431 9.008841 6.259537 -0.196904 N 9.725485 9.115329 13.317471 -0.182341 N 3.384602 1.869259 7.829000 -0.196904 N 3.340548 1.762771 0.771066 -0.182341 O 7.882363 0.352647 8.750672 -0.556621 O 7.894623 0.342663 10.953978 -0.577567 O 9.531396 7.110329 8.802941 -0.555778 O 9.532789 7.088330 11.008078 -0.576768 O 7.733566 9.239013 8.636414 -0.564459 O 7.718238 9.201309 10.861698 -0.560979 O 11.696691 8.980764 8.592317 -0.553876 O 11.666969 8.964863 10.850709 -0.554307 O 5.183670 10.525453 5.337865 -0.556621 O 5.171410 10.535437 3.134559 -0.577567 O 3.534637 3.767771 5.285596 -0.555778 O 3.533244 3.789770 3.080459 -0.576768 O 5.332467 1.639087 5.452123 -0.564459 O 5.347795 1.676791 3.226839 -0.560979 O 1.369342 1.897336 5.496220 -0.553876 O 1.399064 1.913237 3.237828 -0.554307 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 9.690166 9.088352 11.281255 0.852457 104.025696 0.19657027E+04 0.63369088E+05 18.205903 14.647990 0.257731 1.940797 0.996018 46.988762 129.392479 0.464170 0.409326 -1.136582 -0.001070 0.000210 0.009292 0.009356 -0.007754 0.001057 -0.002588 0.010641 -0.313868 -0.104672 0.042929 0.061743 22.246205 22.055626 0.782060 -0.227220 21.465626 0.294432 23.217362 -0.000001 2 Zn 9.695401 9.095335 8.329566 0.851659 99.241281 0.19437598E+04 0.62470709E+05 17.748106 14.657076 0.319447 1.958194 0.996324 46.922842 128.910118 0.459821 0.414461 -1.133324 -0.005130 0.002591 -0.017084 0.018025 -0.004161 0.002314 -0.007334 0.000976 -0.349597 -0.116866 0.054165 0.062702 21.247500 22.637447 0.937623 -0.455923 20.591322 -0.707717 20.513730 0.000001 3 Zn 3.375867 1.789748 2.807282 0.852457 104.025697 0.19657027E+04 0.63369089E+05 18.205902 14.647990 0.257731 1.940797 0.996018 46.988762 129.392478 0.464170 0.409326 -1.136582 0.001070 -0.000210 -0.009292 0.009356 -0.007754 0.001057 -0.002588 0.010641 -0.313868 -0.104672 0.042929 0.061743 22.246205 22.055625 0.782060 -0.227220 21.465626 0.294432 23.217363 -0.000001 4 Zn 3.370632 1.782765 5.758971 0.851659 99.241287 0.19437599E+04 0.62470715E+05 17.748107 14.657076 0.319448 1.958194 0.996324 46.922844 128.910123 0.459821 0.414461 -1.133324 0.005130 -0.002591 0.017084 0.018025 -0.004161 0.002314 -0.007334 0.000976 -0.349597 -0.116866 0.054165 0.062702 21.247500 22.637447 0.937623 -0.455923 20.591323 -0.707717 20.513730 0.000001 5 H 7.482233 2.814773 8.068505 0.114819 1.060787 0.76765671E+01 0.75220289E+02 1.762420 1.651680 -1.196506 2.309609 0.994904 3.712722 10.673869 0.469053 1.332650 -0.695894 -0.018423 -0.013286 -0.035133 0.041836 0.001575 0.014674 -0.003321 -0.008573 0.015484 -0.017241 0.001968 0.015272 1.814360 1.687064 0.262440 0.328437 1.769161 0.354102 1.986855 -0.000003 6 H 7.895045 5.178075 8.169943 0.127933 1.046273 0.76223648E+01 0.73179018E+02 1.639192 1.567477 -0.933884 2.442045 0.998742 3.250709 8.703778 0.527795 1.208771 -0.726504 -0.017789 0.026618 -0.030552 0.044253 -0.003665 0.015243 -0.003765 -0.012966 0.013178 -0.018773 0.002165 0.016608 1.653951 1.426174 -0.147578 0.225506 1.889652 -0.337044 1.646028 -0.000000 7 H 9.970931 4.586667 11.577960 0.103583 1.215241 0.89697193E+01 0.89058937E+02 1.757379 1.655408 -1.035583 2.370556 0.997753 3.427893 9.120702 0.538449 1.145679 -0.741530 0.017594 0.013871 0.026769 0.034907 0.008537 0.012275 -0.005568 -0.003943 0.024302 -0.019181 0.003959 0.015222 1.786764 1.698693 0.195864 0.416937 1.772094 0.240410 1.889505 -0.000002 8 H 9.246990 2.399428 11.687850 0.111395 1.190797 0.88141381E+01 0.87166410E+02 1.738702 1.646084 -1.064836 2.362924 0.997689 3.378147 8.981968 0.537256 1.152803 -0.740091 0.002858 -0.018527 0.033693 0.038557 0.000847 0.010223 -0.003497 -0.015672 0.038888 -0.017915 0.000947 0.016968 1.768002 1.478655 -0.030264 0.160553 1.843061 -0.413048 1.982291 0.000000 9 H 5.434038 9.462486 7.744469 0.116420 1.029326 0.74167521E+01 0.72762412E+02 1.783379 1.664534 -1.488132 2.167429 0.992190 3.981387 11.826433 0.445667 1.400886 -0.680546 0.018236 0.004405 -0.034131 0.038948 0.000972 -0.006253 -0.002549 0.010461 0.018461 -0.008745 -0.002332 0.011077 1.852460 1.829385 0.055662 -0.396359 1.449866 -0.025214 2.278128 -0.000002 10 H 3.082955 9.490810 7.785326 0.115114 1.045558 0.77526682E+01 0.75956248E+02 1.735830 1.654468 -1.039711 2.384486 0.997326 3.599075 10.259171 0.472168 1.324028 -0.698835 -0.018082 0.009052 -0.036234 0.041495 -0.003279 0.004408 -0.007090 0.008455 0.040051 -0.013233 -0.003416 0.016649 1.767574 1.889911 -0.047915 0.349515 1.389090 -0.114318 2.023719 -0.000003 11 H 3.072557 8.669239 11.724480 0.110481 1.197251 0.88802693E+01 0.88003186E+02 1.743170 1.650559 -1.085168 2.353066 0.997523 3.410396 9.083385 0.537238 1.150449 -0.740314 -0.018423 -0.008393 0.034011 0.039580 0.002905 0.000682 -0.006232 0.011013 0.049467 -0.015673 -0.002051 0.017723 1.770688 1.872403 0.117661 -0.386663 1.398171 -0.175742 2.041491 -0.000002 12 H 5.437479 8.822409 11.789288 0.118041 1.206456 0.90684134E+01 0.90641712E+02 1.782378 1.693963 -1.054210 2.373825 0.997704 3.398690 9.190674 0.516418 1.186609 -0.732162 0.018764 -0.007487 0.037631 0.042711 -0.000954 0.002320 -0.006836 0.014776 0.054748 -0.017825 -0.002001 0.019826 1.808322 1.839714 -0.002110 0.398170 1.451283 -0.053281 2.133969 -0.000003 13 H 11.601096 8.741383 6.039756 0.101319 1.150202 0.81650414E+01 0.80254243E+02 1.794526 1.654895 -0.849882 2.472997 0.999231 3.443319 9.523175 0.495431 1.257806 -0.714784 0.043712 -0.006564 0.022089 0.049414 -0.003844 -0.000569 -0.001665 0.029766 -0.006807 -0.014480 -0.002033 0.016513 1.865720 2.297941 -0.126884 0.530937 1.396245 -0.059007 1.902972 0.000000 14 H 11.658693 8.705407 3.748960 0.128346 1.038653 0.75741689E+01 0.73543712E+02 1.705828 1.618839 -1.061140 2.380774 0.997206 3.499555 9.828777 0.486174 1.297489 -0.704605 0.032615 -0.001344 -0.015048 0.035944 -0.001262 -0.001078 -0.000369 0.023215 0.022124 -0.015371 0.006587 0.008784 1.732273 2.141991 -0.158295 -0.323978 1.366007 0.101028 1.688822 -0.000002 15 H 7.643749 9.246119 3.785590 0.128106 1.041497 0.77565372E+01 0.76562305E+02 1.777283 1.690976 -1.249058 2.295025 0.993756 3.717438 10.893614 0.448870 1.382415 -0.686291 -0.031757 0.005781 -0.017806 0.036864 -0.003252 0.004039 0.004173 0.018150 0.018184 -0.013860 0.003745 0.010115 1.812006 2.305925 -0.069387 0.268657 1.405930 -0.063474 1.724165 -0.000001 16 H 7.745435 9.323242 6.110198 0.100607 1.060482 0.74221708E+01 0.72595015E+02 1.808879 1.657491 -1.261967 2.277312 0.994139 3.833563 11.251250 0.451157 1.388043 -0.684312 -0.040237 0.010910 0.023729 0.047970 -0.004506 -0.004149 0.002307 0.021479 -0.000151 -0.011813 -0.001410 0.013223 1.906204 2.351191 -0.077235 -0.519193 1.426315 0.066159 1.941106 -0.000002 17 H 11.018073 7.572561 1.677945 0.130337 1.083819 0.77398534E+01 0.74351025E+02 1.658092 1.562319 -0.902544 2.457078 0.998871 3.231637 8.564399 0.539155 1.182600 -0.732854 0.027125 -0.019754 0.015394 0.036919 -0.014751 0.001435 0.000912 0.001009 0.010110 -0.016582 0.003491 0.013091 1.687964 1.734222 -0.386449 0.305165 1.625642 -0.191310 1.704028 -0.000001 18 H 10.909455 7.549592 13.486956 0.099902 1.275694 0.90070948E+01 0.89565216E+02 1.831657 1.669792 -0.955226 2.422825 0.997877 3.369744 8.986570 0.530616 1.160837 -0.738749 0.022425 -0.038481 -0.024905 0.051028 -0.020121 0.000723 0.003075 -0.009103 0.006541 -0.021976 0.002218 0.019757 1.914339 1.660110 -0.388974 -0.285719 2.027482 0.492403 2.055426 -0.000003 19 H 8.577571 10.636765 13.568670 0.080548 1.280361 0.90501815E+01 0.91700753E+02 1.944268 1.750501 -1.187799 2.299699 0.994134 3.811947 10.868997 0.476093 1.269692 -0.709778 -0.020586 0.032899 -0.023773 0.045511 -0.009048 0.003071 -0.001087 -0.008650 0.010180 -0.011996 0.002548 0.009447 2.047616 2.029127 -0.589648 0.393373 2.006822 -0.453262 2.106900 -0.000005 20 H 8.236598 10.461129 1.773747 0.129197 0.996538 0.71186937E+01 0.69098517E+02 1.746102 1.632938 -1.378496 2.228469 0.992918 3.844408 11.344257 0.449229 1.404657 -0.680358 -0.020392 0.021583 0.019885 0.035736 -0.009059 -0.003014 -0.002132 0.000403 0.013046 -0.012041 0.004938 0.007103 1.798169 1.734236 -0.386032 -0.225952 1.746532 0.304402 1.913740 -0.000004 21 H 5.583800 8.063327 6.020032 0.114819 1.060787 0.76765701E+01 0.75220328E+02 1.762421 1.651681 -1.196507 2.309608 0.994904 3.712723 10.673874 0.469053 1.332650 -0.695894 0.018423 0.013286 0.035133 0.041836 0.001575 0.014674 -0.003321 -0.008573 0.015484 -0.017241 0.001968 0.015272 1.814361 1.687064 0.262440 0.328437 1.769162 0.354102 1.986856 -0.000003 22 H 5.170988 5.700025 5.918594 0.127933 1.046272 0.76223583E+01 0.73178934E+02 1.639191 1.567476 -0.933883 2.442045 0.998742 3.250708 8.703772 0.527795 1.208771 -0.726504 0.017789 -0.026618 0.030552 0.044253 -0.003665 0.015243 -0.003765 -0.012966 0.013178 -0.018773 0.002165 0.016608 1.653950 1.426173 -0.147578 0.225506 1.889650 -0.337043 1.646026 -0.000000 23 H 3.095102 6.291433 2.510577 0.103584 1.215241 0.89697195E+01 0.89058942E+02 1.757379 1.655408 -1.035583 2.370556 0.997753 3.427893 9.120703 0.538449 1.145678 -0.741530 -0.017594 -0.013871 -0.026769 0.034907 0.008537 0.012275 -0.005568 -0.003943 0.024302 -0.019181 0.003959 0.015222 1.786764 1.698693 0.195864 0.416937 1.772094 0.240410 1.889505 -0.000001 24 H 3.819043 8.478672 2.400687 0.111396 1.190797 0.88141355E+01 0.87166371E+02 1.738701 1.646083 -1.064836 2.362924 0.997689 3.378147 8.981965 0.537257 1.152802 -0.740091 -0.002858 0.018527 -0.033693 0.038557 0.000847 0.010223 -0.003497 -0.015672 0.038888 -0.017915 0.000947 0.016968 1.768001 1.478654 -0.030264 0.160553 1.843060 -0.413048 1.982289 0.000000 25 H 7.631995 1.415614 6.344068 0.116420 1.029326 0.74167556E+01 0.72762453E+02 1.783379 1.664534 -1.488132 2.167429 0.992190 3.981388 11.826436 0.445667 1.400885 -0.680546 -0.018236 -0.004405 0.034131 0.038948 0.000972 -0.006253 -0.002549 0.010461 0.018461 -0.008745 -0.002332 0.011077 1.852460 1.829385 0.055662 -0.396359 1.449867 -0.025214 2.278128 -0.000002 26 H 9.983078 1.387290 6.303211 0.115115 1.045558 0.77526646E+01 0.75956201E+02 1.735829 1.654468 -1.039711 2.384486 0.997326 3.599074 10.259166 0.472169 1.324027 -0.698835 0.018082 -0.009052 0.036234 0.041495 -0.003279 0.004408 -0.007090 0.008455 0.040051 -0.013233 -0.003416 0.016649 1.767573 1.889910 -0.047915 0.349515 1.389090 -0.114318 2.023718 -0.000003 27 H 9.993476 2.208861 2.364057 0.110481 1.197250 0.88802593E+01 0.88003061E+02 1.743169 1.650558 -1.085167 2.353066 0.997523 3.410394 9.083378 0.537238 1.150449 -0.740314 0.018423 0.008393 -0.034011 0.039580 0.002905 0.000682 -0.006232 0.011013 0.049467 -0.015673 -0.002051 0.017723 1.770687 1.872402 0.117661 -0.386663 1.398170 -0.175742 2.041490 -0.000002 28 H 7.628554 2.055691 2.299249 0.118042 1.206454 0.90683975E+01 0.90641501E+02 1.782375 1.693960 -1.054209 2.373825 0.997704 3.398688 9.190662 0.516419 1.186608 -0.732163 -0.018764 0.007487 -0.037631 0.042711 -0.000954 0.002320 -0.006836 0.014776 0.054748 -0.017825 -0.002001 0.019826 1.808319 1.839711 -0.002110 0.398169 1.451281 -0.053281 2.133965 -0.000003 29 H 1.464937 2.136717 8.048781 0.101319 1.150202 0.81650403E+01 0.80254227E+02 1.794526 1.654894 -0.849882 2.472997 0.999231 3.443319 9.523174 0.495431 1.257805 -0.714784 -0.043712 0.006564 -0.022089 0.049414 -0.003844 -0.000569 -0.001665 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-0.146542 8.205963 -0.000000 38 C 8.427595 2.346514 9.870429 -0.032670 37.635187 0.44350448E+03 0.10403072E+05 9.713237 6.974652 0.025058 2.009148 0.999216 27.370853 76.755554 0.634840 0.411319 -1.075263 0.013940 0.048176 -0.014094 0.052095 -0.008291 -0.019204 -0.002971 -0.009229 0.029795 -0.024456 0.002582 0.021874 12.042264 7.590813 4.017928 2.273603 19.848151 0.340220 8.687828 -0.000002 39 C 7.968903 3.189132 8.792656 -0.124068 36.413255 0.49836712E+03 0.12128257E+05 9.620769 7.509908 0.048152 1.978764 0.999518 30.339614 88.854068 0.593070 0.424376 -1.058763 0.025770 0.005590 0.013514 0.029631 -0.000302 0.023200 0.008458 0.014560 0.080746 -0.024354 -0.015416 0.039770 11.131741 7.057849 2.502265 2.124772 17.369933 -0.146733 8.967441 -0.000014 40 C 8.250616 4.585972 8.822242 -0.116962 34.400812 0.46663745E+03 0.11123334E+05 9.136193 7.167357 0.127730 2.003560 0.999653 29.606079 84.626160 0.622416 0.412829 -1.070645 0.013120 -0.009207 0.013927 0.021234 -0.011415 0.017826 -0.014511 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37.028917 0.45658357E+03 0.10814412E+05 9.676224 7.115859 -0.079419 1.973646 0.999158 27.856544 79.128329 0.621810 0.415878 -1.069681 -0.054111 -0.012808 -0.000013 0.055606 -0.007032 0.003674 0.005833 -0.007655 -0.008619 -0.011305 0.000966 0.010339 11.897335 20.007463 0.352872 0.208222 5.275388 -0.702587 10.409153 0.000000 47 C 4.962309 9.330655 8.558786 -0.110414 35.600921 0.48287173E+03 0.11737975E+05 9.670903 7.526300 -0.311143 1.873524 0.998197 30.512686 91.308930 0.572773 0.439909 -1.042207 -0.015348 -0.010895 0.016627 0.025114 -0.003705 -0.009112 -0.001618 -0.043202 0.000526 -0.025335 0.003471 0.021864 11.288807 17.301561 0.299976 0.520908 5.451431 -0.516117 11.113428 -0.000010 48 C 3.562047 9.314799 8.585695 -0.098284 34.341668 0.45284098E+03 0.10802661E+05 9.334516 7.204779 -0.063173 1.953669 0.999471 29.751228 87.400480 0.597302 0.429860 -1.051158 0.018176 -0.011396 0.016690 0.027180 -0.006557 0.018625 -0.003090 -0.031695 0.031379 -0.030249 0.008317 0.021933 10.957114 17.874835 0.807090 -1.525786 5.196528 -0.929416 9.799981 -0.000005 49 C 2.856478 9.048830 9.750676 -0.021498 37.762931 0.43032061E+03 0.10012893E+05 9.748841 6.853874 -0.005473 2.002554 0.999266 27.131111 75.652501 0.643024 0.409366 -1.077088 0.043057 -0.008647 -0.001925 0.043959 -0.002798 -0.002096 0.008743 -0.024304 0.000258 -0.012638 -0.004476 0.017115 12.472190 22.423308 0.900614 -0.449313 5.151865 -0.951705 9.841398 -0.000009 50 C 3.553020 8.853859 10.925660 -0.114652 33.632619 0.44261521E+03 0.10458575E+05 9.063105 7.035409 0.023912 1.970922 0.999639 29.724792 85.830012 0.618125 0.419357 -1.061727 0.018867 -0.001597 -0.021535 0.028675 0.002628 -0.020611 0.000772 -0.012952 0.064724 -0.026495 -0.003981 0.030477 10.368799 16.808705 0.682952 0.896385 4.981065 -0.911241 9.316628 -0.000010 51 C 4.965100 8.923046 10.970744 -0.117353 33.518059 0.45418251E+03 0.10811017E+05 9.075901 7.154223 0.003626 1.966150 0.999663 29.927489 86.987369 0.608897 0.422596 -1.058737 -0.012134 -0.005956 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2.131776 0.998283 27.571759 72.456143 0.719843 0.358485 -1.137270 -0.004514 -0.003554 -0.025036 0.025686 -0.010685 -0.010955 -0.066183 0.109663 -0.046498 -0.100742 0.036609 0.064133 9.554036 5.649702 1.352762 -0.758732 13.680311 -4.398753 9.332096 0.000001 104 O 3.533244 3.789770 3.080459 -0.576768 35.809097 0.53286080E+03 0.12797275E+05 8.648284 7.127893 0.261236 2.125231 0.997770 27.937060 73.701113 0.713284 0.357553 -1.138710 -0.000571 -0.008716 0.037207 0.038218 -0.017670 0.009616 0.071176 0.069424 -0.034833 -0.094801 0.041371 0.053429 9.988424 5.637344 1.166794 0.874042 14.220152 4.595814 10.107775 -0.000008 105 O 5.332467 1.639087 5.452123 -0.564459 39.621655 0.60648019E+03 0.15029170E+05 9.282840 7.655166 0.187663 2.110565 0.996150 27.999477 74.787010 0.682125 0.362346 -1.136065 -0.003696 0.001840 -0.022293 0.022672 0.003451 -0.066717 -0.008209 -0.060489 0.019975 -0.083183 0.024593 0.058589 10.737894 14.538689 -0.436915 -4.710111 6.279375 0.078012 11.395618 -0.000008 106 O 5.347795 1.676791 3.226839 -0.560979 37.839712 0.57758394E+03 0.14173315E+05 9.042044 7.505533 0.140299 2.094662 0.995715 28.018226 75.054655 0.682450 0.365746 -1.130709 -0.002626 0.012432 0.031900 0.034337 0.004109 0.061138 0.006194 -0.083079 -0.034445 -0.085980 0.034439 0.051541 10.307586 13.923881 -0.589856 4.470349 6.244725 0.280571 10.754151 -0.000006 107 O 1.369342 1.897336 5.496220 -0.553876 35.731408 0.53831799E+03 0.12938012E+05 8.618009 7.165490 0.356499 2.167208 0.997763 27.476574 72.088526 0.712514 0.357671 -1.140665 0.001153 0.007763 -0.020451 0.021905 0.001962 0.067402 0.001091 -0.067764 0.020968 -0.086160 0.030233 0.055927 9.809319 13.708450 0.209141 4.143266 5.481571 0.055048 10.237936 -0.000004 108 O 1.399064 1.913237 3.237828 -0.554307 37.355766 0.54651595E+03 0.13207397E+05 8.927948 7.249701 0.208451 2.113288 0.997519 27.758689 73.439232 0.702786 0.360636 -1.136364 -0.001683 0.005332 0.028881 0.029418 -0.005756 -0.066153 0.001073 -0.085809 -0.047861 -0.092363 0.039553 0.052810 10.396431 14.889597 0.249747 -5.173490 5.723692 -0.305814 10.576005 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000471 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= 45697 The rms potential error without charges in kcal/mol is= 6.02201 The rms potential error with partial charges in kcal/mol is= 0.54203 The RRMSE value at monopole order= 0.09001 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52886 The RRMSE value at monopole order with cloud penetration is= 0.08782 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49729 The RRMSE value at dipole order= 0.08258 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47799 The RRMSE value at dipole order with cloud penetration= 0.07937 ****************************************************** 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.