144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.579700 0.000000 0.000000 }, { -2.503917 16.605379 0.000000 }, { 0.000000 0.000000 25.923100 }] Zn -0.786053 9.624810 13.502565 0.864588 Zn 2.609877 15.283259 0.541015 0.864588 Zn 3.861836 6.980569 12.420535 0.864588 Zn 0.465906 1.322120 25.382085 0.864587 H 0.315982 14.478230 2.291602 0.102725 H 0.133377 13.254414 4.269535 0.150274 H 3.617042 11.406235 3.333711 0.152810 H -1.859449 12.701454 1.407624 0.103543 H -0.677814 8.820777 6.472998 0.125158 H -0.872907 7.957298 8.653131 0.126973 H -1.401743 11.642031 10.485894 0.129687 H -1.301971 12.527098 8.331684 0.121149 H 1.507842 10.429839 15.253152 0.102725 H 1.690448 11.653655 17.231085 0.150274 H -1.793218 13.501834 16.295261 0.152810 H 3.683274 12.206614 14.369174 0.103543 H 2.501638 16.087291 19.434548 0.125157 H 5.200648 0.345392 21.614681 0.126973 H 3.225568 13.266037 23.447444 0.129687 H 3.125795 12.380971 21.293234 0.121149 H 2.759801 2.127149 23.631498 0.102725 H 2.942406 3.350965 21.653565 0.150274 H -0.541259 5.199144 22.589389 0.152810 H 4.935232 3.903925 24.515476 0.103543 H 3.753597 7.784602 19.450102 0.125158 H 3.948690 8.648081 17.269969 0.126973 H 4.477526 4.963348 15.437206 0.129687 H 4.377754 4.078281 17.591416 0.121149 H 1.567941 6.175540 10.669948 0.102725 H 1.385335 4.951724 8.692015 0.150274 H 4.869001 3.103545 9.627839 0.152810 H -0.607491 4.398765 11.553926 0.103543 H 0.574145 0.518088 6.488552 0.125158 H -2.124865 16.259987 4.308419 0.126973 H -0.149785 3.339342 2.475656 0.129687 H -0.050012 4.224408 4.629866 0.121149 C 1.004039 13.867152 2.526465 0.119081 C 0.887847 13.146479 3.702078 -0.207042 C 1.901088 12.269715 4.025339 0.259062 C 2.949202 12.057166 3.152249 -0.204108 C 2.994466 12.822674 2.008263 0.112221 C 0.880087 10.670617 5.532249 0.463435 C 0.848955 10.077805 6.893989 -0.086743 C 1.751452 10.497921 7.886066 0.026434 C 2.750336 11.444427 7.581988 -0.086365 C 2.853775 12.023955 6.221026 0.455232 C -0.101943 9.131298 7.163071 -0.071614 C -0.218688 8.621513 8.469595 -0.100724 C 0.596050 9.064876 9.481374 -0.038004 C 1.651926 9.973855 9.211774 0.035521 C 2.615878 10.408252 10.170151 -0.033657 C 3.558235 11.344795 9.830299 -0.100907 C 3.624491 11.871185 8.543217 -0.067538 C 0.160681 8.699558 10.880184 0.604872 C 2.850834 9.730752 11.502857 0.608791 C 0.819786 11.040916 15.488015 0.119081 C 0.935978 11.761590 16.663628 -0.207042 C -0.077264 12.638354 16.986889 0.259062 C -1.125377 12.850903 16.113799 -0.204108 C -1.170642 12.085395 14.969813 0.112221 C 0.943737 14.237452 18.493799 0.463435 C 0.974869 14.830264 19.855539 -0.086743 C 0.072372 14.410148 20.847616 0.026434 C -0.926511 13.463641 20.543538 -0.086365 C -1.029950 12.884114 19.182576 0.455232 C 1.925767 15.776771 20.124621 -0.071614 C 2.042512 16.286556 21.431145 -0.100724 C 1.227774 15.843192 22.442924 -0.038004 C 0.171899 14.934214 22.173324 0.035521 C -0.792053 14.499817 23.131701 -0.033657 C -1.734410 13.563274 22.791849 -0.100907 C -1.800666 13.036883 21.504767 -0.067538 C 1.663144 16.208510 23.841734 0.604872 C -1.027010 15.177316 24.464407 0.608791 C 2.071744 2.738227 23.396635 0.119081 C 2.187936 3.458900 22.221022 -0.207042 C 1.174695 4.335664 21.897761 0.259062 C 0.126581 4.548213 22.770851 -0.204108 C 0.081317 3.782705 23.914837 0.112221 C 2.195696 5.934762 20.390851 0.463435 C 2.226828 6.527574 19.029111 -0.086743 C 1.324331 6.107458 18.037034 0.026434 C 0.325447 5.160952 18.341112 -0.086365 C 0.222008 4.581424 19.702074 0.455232 C 3.177726 7.474081 18.760029 -0.071614 C 3.294471 7.983866 17.453505 -0.100724 C 2.479733 7.540503 16.441726 -0.038004 C 1.423857 6.631524 16.711326 0.035521 C 0.459905 6.197127 15.752949 -0.033657 C -0.482452 5.260584 16.092801 -0.100907 C -0.548708 4.734194 17.379883 -0.067538 C 2.915102 7.905821 15.042916 0.604872 C 0.224949 6.874627 14.420243 0.608791 C 2.255997 5.564463 10.435085 0.119081 C 2.139805 4.843789 9.259472 -0.207042 C 3.153047 3.967025 8.936211 0.259062 C 4.201160 3.754476 9.809301 -0.204108 C 4.246425 4.519984 10.953287 0.112221 C 2.132046 2.367927 7.429301 0.463435 C 2.100914 1.775115 6.067561 -0.086743 C 3.003411 2.195231 5.075484 0.026434 C 4.002294 3.141738 5.379562 -0.086365 C 4.105733 3.721265 6.740524 0.455232 C 1.150016 0.828608 5.798479 -0.071614 C 1.033271 0.318823 4.491955 -0.100724 C 1.848009 0.762187 3.480176 -0.038004 C 2.903884 1.671165 3.749776 0.035521 C 3.867836 2.105562 2.791399 -0.033657 C 4.810193 3.042105 3.131251 -0.100907 C 4.876449 3.568496 4.418333 -0.067538 C 1.412639 0.396869 2.081366 0.604872 C 4.102793 1.428063 1.458693 0.608791 N 2.055774 13.730490 1.707036 -0.217227 N 1.886657 11.617953 5.303348 -0.233904 N -0.231950 11.177579 14.668586 -0.217227 N -0.062832 13.290115 18.264898 -0.233904 N 1.020009 2.874889 24.216064 -0.217227 N 1.189126 4.987426 20.619752 -0.233904 N 3.307733 5.427800 11.254514 -0.217227 N 3.138615 3.315264 7.658202 -0.233904 O 0.160995 9.629957 11.728129 -0.542962 O -0.274668 7.549636 11.049721 -0.550024 O 2.783114 8.477710 11.510116 -0.558691 O 3.234315 10.462385 12.445940 -0.552243 O 0.101204 10.392809 4.654752 -0.452680 O -1.876143 12.841770 5.919021 -0.457121 O 1.662830 15.278111 24.689679 -0.542962 O 4.602410 0.753054 24.011271 -0.550024 O -0.959289 16.430358 24.471666 -0.558691 O -1.410491 14.445683 25.407490 -0.552243 O 1.722621 14.515260 17.616302 -0.452680 O 3.699968 12.066299 18.880571 -0.457121 O 2.914788 6.975422 14.194971 -0.542962 O 3.350451 9.055743 14.873379 -0.550024 O 0.292669 8.127669 14.412984 -0.558691 O -0.158532 6.142994 13.477160 -0.552243 O 2.974579 6.212570 21.268348 -0.452680 O 4.951926 3.763609 20.004079 -0.457121 O 1.412953 1.327268 1.233421 -0.542962 O -1.526627 15.852325 1.911829 -0.550024 O 4.035072 0.175021 1.451434 -0.558691 O 4.486274 2.159696 0.515610 -0.552243 O 1.353162 2.090119 8.306798 -0.452680 O -0.624185 4.539080 7.042529 -0.457121 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 -0.786053 9.624810 13.502565 0.864588 94.766883 0.19177235E+04 0.61518911E+05 17.353078 14.617395 0.288329 1.947399 0.997486 46.946241 129.488374 0.456981 0.417816 -1.129343 0.011055 0.000147 -0.002807 0.011407 -0.044642 -0.014854 -0.062533 0.127642 0.024726 -0.115301 0.041000 0.074301 21.451777 18.454366 -0.455101 -0.458633 15.621991 1.495548 30.278974 0.000004 2 Zn 2.609877 15.283259 0.541015 0.864588 94.766913 0.19177240E+04 0.61518925E+05 17.353073 14.617390 0.288329 1.947399 0.997486 46.946248 129.488356 0.456982 0.417816 -1.129343 -0.011055 -0.000146 -0.002808 0.011407 -0.044642 0.014854 0.062533 0.127642 0.024725 -0.115301 0.041000 0.074301 21.451772 18.454357 -0.455101 0.458640 15.621985 -1.495546 30.278975 0.000004 3 Zn 3.861836 6.980569 12.420535 0.864588 94.766949 0.19177251E+04 0.61518970E+05 17.353079 14.617395 0.288330 1.947399 0.997486 46.946266 129.488422 0.456981 0.417816 -1.129343 -0.011055 -0.000147 0.002807 0.011407 -0.044642 -0.014854 -0.062533 0.127642 0.024726 -0.115301 0.041000 0.074301 21.451778 18.454366 -0.455101 -0.458633 15.621992 1.495548 30.278976 0.000004 4 Zn 0.465906 1.322120 25.382085 0.864587 94.766796 0.19177212E+04 0.61518832E+05 17.353087 14.617402 0.288324 1.947398 0.997486 46.946202 129.488347 0.456980 0.417817 -1.129342 0.011055 0.000147 0.002808 0.011407 -0.044642 0.014853 0.062533 0.127641 0.024728 -0.115300 0.041000 0.074300 21.451790 18.454372 -0.455101 0.458639 15.621997 -1.495548 30.279000 0.000002 5 H 0.315982 14.478230 2.291602 0.102725 1.027005 0.69732305E+01 0.67312119E+02 1.785032 1.615446 -1.257015 2.277440 0.993904 3.858915 11.341219 0.452131 1.403402 -0.680773 -0.034332 0.029567 -0.012471 0.046994 -0.006384 -0.004316 -0.008693 0.004655 0.021789 -0.014652 0.002976 0.011676 1.910589 2.141373 -0.612475 0.263639 2.025444 -0.352291 1.564951 0.000001 6 H 0.133377 13.254414 4.269535 0.150274 1.043885 0.76673258E+01 0.75307266E+02 1.771648 1.674381 -1.307609 2.283813 0.993998 3.577802 10.388041 0.454797 1.371184 -0.689116 -0.029110 0.004639 0.022143 0.036868 -0.008759 -0.003376 -0.003876 0.003042 0.012976 -0.012612 0.005876 0.006736 1.817982 2.199050 -0.039314 -0.454244 1.500397 -0.144895 1.754498 0.000001 7 H 3.617042 11.406235 3.333711 0.152810 1.117049 0.80967466E+01 0.79459619E+02 1.763169 1.653411 -1.131408 2.367549 0.996525 3.333100 9.227719 0.492933 1.266141 -0.713213 0.026022 -0.028111 0.005641 0.038720 -0.009229 -0.009161 -0.003760 -0.007772 0.000982 -0.016005 0.005489 0.010515 1.811952 2.010857 -0.486212 0.180563 1.850534 -0.249799 1.574465 -0.000003 8 H -1.859449 12.701454 1.407624 0.103543 1.295973 0.93626188E+01 0.94279353E+02 1.876530 1.724119 -0.944471 2.432005 0.997936 3.393863 9.194840 0.510879 1.190608 -0.731958 0.040079 -0.010077 -0.031232 0.051801 -0.013805 -0.010327 -0.001822 0.005720 -0.008555 -0.017450 -0.000573 0.018023 1.955186 2.178446 -0.043855 -0.583672 1.539976 -0.083013 2.147137 -0.000003 9 H -0.677814 8.820777 6.472998 0.125158 1.188597 0.89729586E+01 0.89448663E+02 1.774996 1.694054 -0.934439 2.441989 0.998692 3.307331 8.931050 0.512292 1.199361 -0.730225 -0.025614 -0.019111 -0.027963 0.042465 0.013932 0.007044 0.005323 0.004898 -0.005002 -0.013335 -0.005447 0.018783 1.789186 1.831038 0.216666 0.376099 1.625353 0.132344 1.911168 -0.000001 10 H -0.872907 7.957298 8.653131 0.126973 1.017499 0.74356024E+01 0.71795044E+02 1.686428 1.606838 -0.863251 2.477361 0.999103 3.398596 9.487974 0.487157 1.302144 -0.704668 -0.028196 -0.031491 0.005450 0.042619 0.013535 0.002608 0.000431 0.002954 0.000767 -0.013888 0.000033 0.013855 1.735640 1.828440 0.438312 -0.122683 1.876825 -0.156732 1.501657 0.000001 11 H -1.401743 11.642031 10.485894 0.129687 1.164124 0.87464193E+01 0.86847381E+02 1.764249 1.682098 -1.042095 2.393299 0.997760 3.326292 9.036636 0.508482 1.213120 -0.726363 0.029587 0.017344 0.027937 0.044235 0.015929 0.009271 0.002633 0.001102 -0.003104 -0.016928 -0.003061 0.019989 1.791251 1.840612 0.138834 0.416830 1.497681 0.052282 2.035459 -0.000002 12 H -1.301971 12.527098 8.331684 0.121149 1.183034 0.87698833E+01 0.86586686E+02 1.738878 1.650051 -0.920650 2.444038 0.998705 3.276511 8.693767 0.532865 1.164212 -0.738553 0.029911 0.030094 -0.003549 0.042578 0.014458 0.006835 0.003020 0.003078 -0.015851 -0.012821 -0.006431 0.019252 1.769942 1.871897 0.436464 -0.155741 1.857765 -0.261604 1.580165 -0.000002 13 H 1.507842 10.429839 15.253152 0.102725 1.027005 0.69732268E+01 0.67312075E+02 1.785032 1.615445 -1.257016 2.277440 0.993904 3.858916 11.341222 0.452132 1.403402 -0.680773 0.034332 -0.029567 -0.012471 0.046994 -0.006384 0.004316 0.008693 0.004655 0.021789 -0.014652 0.002976 0.011676 1.910589 2.141372 -0.612475 -0.263639 2.025443 0.352291 1.564951 0.000001 14 H 1.690448 11.653655 17.231085 0.150274 1.043885 0.76673304E+01 0.75307319E+02 1.771648 1.674381 -1.307609 2.283813 0.993998 3.577803 10.388043 0.454797 1.371183 -0.689116 0.029110 -0.004639 0.022142 0.036868 -0.008759 0.003376 0.003876 0.003042 0.012976 -0.012612 0.005876 0.006736 1.817982 2.199050 -0.039314 0.454244 1.500397 0.144896 1.754498 0.000001 15 H -1.793218 13.501834 16.295261 0.152810 1.117049 0.80967475E+01 0.79459627E+02 1.763169 1.653411 -1.131408 2.367549 0.996525 3.333099 9.227715 0.492933 1.266141 -0.713213 -0.026022 0.028111 0.005641 0.038720 -0.009229 0.009161 0.003760 -0.007772 0.000982 -0.016005 0.005489 0.010515 1.811952 2.010857 -0.486212 -0.180563 1.850534 0.249799 1.574465 -0.000003 16 H 3.683274 12.206614 14.369174 0.103543 1.295971 0.93626046E+01 0.94279170E+02 1.876528 1.724118 -0.944471 2.432005 0.997936 3.393862 9.194834 0.510880 1.190607 -0.731958 -0.040079 0.010077 -0.031232 0.051801 -0.013805 0.010327 0.001822 0.005720 -0.008555 -0.017450 -0.000573 0.018023 1.955184 2.178443 -0.043854 0.583671 1.539974 0.083014 2.147135 -0.000003 17 H 2.501638 16.087291 19.434548 0.125157 1.188597 0.89729554E+01 0.89448619E+02 1.774995 1.694053 -0.934439 2.441989 0.998692 3.307331 8.931048 0.512293 1.199361 -0.730225 0.025614 0.019111 -0.027963 0.042465 0.013932 -0.007044 -0.005323 0.004898 -0.005002 -0.013335 -0.005447 0.018783 1.789186 1.831038 0.216666 -0.376099 1.625352 -0.132343 1.911167 -0.000001 18 H 5.200648 0.345392 21.614681 0.126973 1.017499 0.74356023E+01 0.71795043E+02 1.686428 1.606837 -0.863252 2.477361 0.999103 3.398596 9.487974 0.487157 1.302144 -0.704668 0.028196 0.031491 0.005450 0.042619 0.013535 -0.002608 -0.000431 0.002954 0.000767 -0.013888 0.000033 0.013855 1.735641 1.828440 0.438312 0.122683 1.876825 0.156732 1.501657 0.000001 19 H 3.225568 13.266037 23.447444 0.129687 1.164124 0.87464275E+01 0.86847486E+02 1.764250 1.682099 -1.042095 2.393299 0.997760 3.326293 9.036641 0.508482 1.213120 -0.726363 -0.029587 -0.017344 0.027937 0.044235 0.015929 -0.009271 -0.002633 0.001102 -0.003104 -0.016928 -0.003061 0.019989 1.791252 1.840612 0.138835 -0.416830 1.497683 -0.052282 2.035460 -0.000002 20 H 3.125795 12.380971 21.293234 0.121149 1.183033 0.87698779E+01 0.86586615E+02 1.738877 1.650050 -0.920650 2.444038 0.998705 3.276510 8.693762 0.532865 1.164211 -0.738553 -0.029911 -0.030094 -0.003549 0.042578 0.014458 -0.006835 -0.003020 0.003077 -0.015851 -0.012821 -0.006431 0.019252 1.769941 1.871898 0.436463 0.155740 1.857763 0.261604 1.580164 -0.000002 21 H 2.759801 2.127149 23.631498 0.102725 1.027006 0.69732393E+01 0.67312221E+02 1.785033 1.615446 -1.257016 2.277439 0.993904 3.858917 11.341224 0.452132 1.403401 -0.680773 0.034332 -0.029567 0.012471 0.046994 -0.006384 -0.004316 -0.008693 0.004655 0.021789 -0.014652 0.002976 0.011676 1.910590 2.141374 -0.612475 0.263639 2.025445 -0.352291 1.564951 0.000001 22 H 2.942406 3.350965 21.653565 0.150274 1.043885 0.76673258E+01 0.75307266E+02 1.771648 1.674381 -1.307609 2.283813 0.993998 3.577802 10.388041 0.454797 1.371184 -0.689116 0.029110 -0.004639 -0.022143 0.036868 -0.008759 -0.003376 -0.003876 0.003042 0.012976 -0.012612 0.005876 0.006736 1.817982 2.199050 -0.039314 -0.454244 1.500397 -0.144896 1.754498 0.000001 23 H -0.541259 5.199144 22.589389 0.152810 1.117048 0.80967385E+01 0.79459519E+02 1.763169 1.653410 -1.131408 2.367549 0.996525 3.333098 9.227712 0.492933 1.266141 -0.713213 -0.026022 0.028111 -0.005641 0.038720 -0.009229 -0.009161 -0.003760 -0.007772 0.000982 -0.016005 0.005489 0.010515 1.811951 2.010856 -0.486212 0.180563 1.850533 -0.249799 1.574464 -0.000003 24 H 4.935232 3.903925 24.515476 0.103543 1.295972 0.93626123E+01 0.94279268E+02 1.876529 1.724119 -0.944470 2.432005 0.997936 3.393862 9.194835 0.510879 1.190607 -0.731958 -0.040079 0.010077 0.031232 0.051801 -0.013805 -0.010327 -0.001822 0.005720 -0.008555 -0.017450 -0.000573 0.018023 1.955185 2.178444 -0.043855 -0.583671 1.539975 -0.083013 2.147136 -0.000003 25 H 3.753597 7.784602 19.450102 0.125158 1.188597 0.89729557E+01 0.89448620E+02 1.774995 1.694053 -0.934439 2.441989 0.998692 3.307331 8.931047 0.512293 1.199360 -0.730225 0.025614 0.019111 0.027963 0.042465 0.013932 0.007044 0.005323 0.004898 -0.005002 -0.013335 -0.005447 0.018783 1.789185 1.831037 0.216666 0.376099 1.625352 0.132344 1.911167 -0.000001 26 H 3.948690 8.648081 17.269969 0.126973 1.017499 0.74356024E+01 0.71795044E+02 1.686428 1.606838 -0.863251 2.477361 0.999103 3.398596 9.487974 0.487157 1.302144 -0.704668 0.028196 0.031491 -0.005450 0.042619 0.013535 0.002608 0.000431 0.002954 0.000767 -0.013888 0.000033 0.013855 1.735640 1.828440 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0.51867948E+04 7.190010 5.794975 -0.309209 1.953042 0.999003 23.173537 67.289511 0.578701 0.506925 -0.991863 -0.008240 -0.014075 0.056753 0.059050 -0.033680 0.061939 -0.008092 0.101006 -0.106857 -0.066298 -0.039251 0.105549 8.355792 6.414551 1.391232 -2.463543 7.582820 -1.052381 11.070004 0.000001 55 C 2.850834 9.730752 11.502857 0.608791 21.550883 0.26015181E+03 0.54794460E+04 7.332121 5.834478 -0.301147 1.952330 0.999040 23.167249 66.955452 0.592636 0.490691 -1.002751 -0.005983 -0.025081 0.056194 0.061828 0.011943 -0.060911 0.004326 0.121770 -0.103042 -0.064753 -0.040551 0.105305 8.634611 5.959076 -0.028085 2.217024 7.786589 -1.519792 12.158170 0.000001 56 C 0.819786 11.040916 15.488015 0.119081 28.613638 0.33969685E+03 0.75341386E+04 8.333198 6.269269 0.154539 2.079792 0.999241 25.616801 72.328558 0.636488 0.433884 -1.049749 -0.046311 0.019907 -0.010607 0.051512 0.013497 -0.013986 -0.028288 -0.004007 -0.032385 -0.031799 -0.006706 0.038505 10.064796 9.878752 -1.927263 1.193756 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63.847320 0.790437 0.349304 -1.149971 0.027999 0.030872 -0.009056 0.042650 -0.017926 -0.065132 0.021193 -0.012141 -0.242276 -0.111057 0.029246 0.081811 7.886570 8.885333 3.284406 -1.866734 7.988496 -2.721098 6.785881 0.000000 139 O 1.412953 1.327268 1.233421 -0.542962 35.174406 0.58910466E+03 0.14555117E+05 8.693366 7.639287 -0.144225 2.008806 0.994271 28.049153 75.862498 0.667327 0.371488 -1.124183 0.015948 -0.017981 -0.006730 0.024959 -0.040783 -0.033441 -0.050522 0.033548 0.001067 -0.086525 0.042548 0.043977 9.922902 9.052853 -0.609785 2.828380 6.712266 -2.183910 14.003588 0.000003 140 O -1.526627 15.852325 1.911829 -0.550024 37.839553 0.61986240E+03 0.15471573E+05 9.044851 7.798647 0.022219 2.061116 0.995182 27.992564 75.462811 0.666949 0.367938 -1.129768 0.019433 0.010876 -0.012970 0.025771 -0.002162 -0.032628 0.042830 0.022416 -0.187734 -0.087413 0.028362 0.059051 10.177183 9.698216 2.719395 2.830057 11.720978 2.360510 9.112356 0.000002 141 O 4.035072 0.175021 1.451434 -0.558691 36.391551 0.64595985E+03 0.16297584E+05 8.810468 7.985566 -0.110120 2.016063 0.993926 28.313638 76.856691 0.655770 0.370201 -1.127516 -0.025172 0.012810 -0.021207 0.035320 0.001757 0.058551 0.011517 -0.014277 -0.208299 -0.097633 0.039790 0.057843 9.549732 8.919647 -1.455282 -1.125060 12.179380 1.901018 7.550170 0.000002 142 O 4.486274 2.159696 0.515610 -0.552243 34.982644 0.53299850E+03 0.12816334E+05 8.568213 7.179798 0.180252 2.113422 0.996078 27.628472 73.209974 0.702326 0.362685 -1.133338 -0.021017 -0.017646 -0.006708 0.028250 0.025473 0.005944 -0.041694 0.113544 0.055736 -0.088075 0.034727 0.053347 9.997816 7.961517 0.290709 -3.300701 6.631692 -1.858596 15.400240 0.000001 143 O 1.353162 2.090119 8.306798 -0.452680 23.902884 0.35279030E+03 0.76323472E+04 6.431407 5.718800 0.770634 2.322597 0.998832 25.425153 63.380438 0.814405 0.347636 -1.148299 0.025351 0.013550 -0.029506 0.041194 -0.070041 -0.031980 -0.059735 0.020259 -0.090036 -0.110685 0.022378 0.088306 6.650393 7.394103 0.573124 -2.477222 5.090112 0.362347 7.466963 -0.000009 144 O -0.624185 4.539080 7.042529 -0.457121 27.202345 0.39418377E+03 0.87444790E+04 7.051019 6.059483 0.909886 2.368366 0.999053 25.513289 63.847321 0.790437 0.349304 -1.149971 -0.027999 -0.030872 -0.009056 0.042650 -0.017926 0.065132 -0.021193 -0.012141 -0.242276 -0.111057 0.029246 0.081811 7.886569 8.885332 3.284405 1.866734 7.988494 2.721098 6.785881 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000009 The total net atomic charge of the unit cell is 0.000006 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= 135548 The rms potential error without charges in kcal/mol is= 1.75736 The rms potential error with partial charges in kcal/mol is= 0.37380 The RRMSE value at monopole order= 0.21271 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37586 The RRMSE value at monopole order with cloud penetration is= 0.21388 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23465 The RRMSE value at dipole order= 0.13352 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22451 The RRMSE value at dipole order with cloud penetration= 0.12776 ****************************************************** 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.