142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.727000 0.000000 0.000000 }, { -3.018954 13.107834 0.000000 }, { -2.357060 -6.883754 13.759630 }] Zn 1.505840 0.037169 8.983800 1.032990 Zn 2.464240 8.465884 4.257230 0.819153 Zn -1.992752 0.772718 9.467589 0.872463 Zn 4.845146 6.186911 4.775830 1.032990 Zn 3.886746 -2.241804 9.502400 0.819153 Zn 8.343738 5.451362 4.292041 0.872463 H 0.315956 -2.486730 5.119958 0.143184 H 7.289802 9.071063 4.110001 0.151522 H 2.256730 1.948634 13.117055 0.153190 H 5.258001 8.665636 1.802512 0.152765 H -1.478622 5.135759 8.771764 0.149112 H -0.574819 6.992315 7.329755 0.148930 H -2.205936 3.065040 5.668968 0.092146 H -0.238956 1.954377 5.905633 0.132411 H -0.633325 5.465694 3.018863 0.101576 H 1.395709 4.426962 3.234889 0.129148 H 2.075021 1.738186 5.546507 0.128065 H 2.810416 3.072228 5.177749 0.145060 H 2.708801 2.412076 2.915666 0.096673 H 3.661997 1.549868 3.805914 0.098549 H 1.173983 0.458040 3.666941 0.118030 H 1.825415 0.591010 2.248324 0.113863 H 0.542517 12.211529 1.629140 0.127722 H 2.430161 -0.963152 5.402031 0.134143 H 3.714133 -2.844932 5.736390 0.106817 H 1.774920 10.327515 2.002026 0.098584 H 6.035030 8.710810 8.639672 0.143184 H -0.938816 -2.846983 9.649629 0.151522 H 4.094256 4.275446 0.642575 0.153191 H 1.092985 -2.441556 11.957118 0.152765 H 7.829608 1.088321 4.987866 0.149112 H 6.925805 -0.768235 6.429875 0.148930 H 8.556922 3.159040 8.090662 0.092146 H 6.589942 4.269703 7.853997 0.132411 H 6.984311 0.758386 10.740767 0.101576 H 4.955277 1.797118 10.524741 0.129149 H 4.275965 4.485894 8.213123 0.128065 H 3.540570 3.151852 8.581881 0.145060 H 3.642185 3.812004 10.843964 0.096672 H 2.688989 4.674212 9.953716 0.098549 H 5.177003 5.766040 10.092689 0.118030 H 4.525571 5.633070 11.511306 0.113863 H 5.808469 -5.987449 12.130490 0.127722 H 3.920825 7.187232 8.357599 0.134143 H 5.655807 -4.038822 8.023240 0.106817 H 4.576066 -4.103435 11.757604 0.098584 C -0.789665 -0.674328 7.132992 0.583760 C -1.215494 -1.736408 6.190458 0.072302 C -0.591069 -2.508652 5.323601 -0.179858 C 7.143214 9.722749 4.756704 -0.185803 C 5.981523 10.028595 5.340112 0.091896 C 4.619303 9.450322 5.267186 0.541739 C 3.325447 -0.247397 11.496171 0.566778 C 3.413287 0.279946 12.873510 0.073653 C 2.805108 1.304913 13.505077 -0.183405 C 5.520434 8.093520 1.117282 -0.181915 C 6.322599 7.000800 1.234239 0.095530 C 7.021150 6.401564 2.363904 0.559810 C 0.173163 2.765071 8.804787 0.563636 C 0.242298 4.138754 8.286049 0.063359 C -0.671052 5.135667 8.310817 -0.188961 C -0.163963 6.177406 7.504502 -0.168852 C 1.046467 5.755506 7.032547 0.070808 C 1.998477 6.411006 6.125787 0.558567 C -1.470886 3.354668 5.179125 0.094718 C -0.285591 2.680608 5.329105 -0.204395 C 0.849131 3.077000 4.623236 0.209551 C -0.553025 4.769441 3.629790 0.092172 C 0.677455 4.135430 3.749499 -0.196021 C 2.177982 2.410136 4.855773 -0.256143 C 2.732451 1.768794 3.640798 -0.139445 C 2.018570 0.523062 3.196362 -0.247945 C 2.814247 -0.726186 3.445411 0.199157 C 0.537736 11.826191 2.475357 -0.209633 C 2.902045 -1.324195 4.687906 -0.196592 C 3.685208 -2.460905 4.890173 0.114850 C 1.294229 10.694621 2.709271 0.085911 C 7.140651 6.898408 6.626638 0.583760 C 7.566480 7.960488 7.569172 0.072302 C 6.942055 8.732732 8.436029 -0.179858 C -0.792228 -3.498669 9.002926 -0.185803 C 0.369463 -3.804515 8.419518 0.091896 C 1.731683 -3.226242 8.492444 0.541739 C 3.025539 6.471477 2.263459 0.566778 C 2.937699 5.944134 0.886120 0.073653 C 3.545877 4.919167 0.254553 -0.183406 C 0.830552 -1.869440 12.642348 -0.181916 C 0.028387 -0.776720 12.525391 0.095529 C -0.670164 -0.177484 11.395726 0.559810 C 6.177823 3.459009 4.954843 0.563636 C 6.108688 2.085326 5.473581 0.063358 C 7.022038 1.088413 5.448813 -0.188960 C 6.514949 0.046674 6.255128 -0.168853 C 5.304519 0.468574 6.727083 0.070808 C 4.352509 -0.186926 7.633843 0.558567 C 7.821872 2.869412 8.580505 0.094718 C 6.636577 3.543472 8.430525 -0.204395 C 5.501855 3.147080 9.136394 0.209551 C 6.904011 1.454639 10.129840 0.092172 C 5.673531 2.088650 10.010131 -0.196021 C 4.173004 3.813944 8.903857 -0.256143 C 3.618535 4.455286 10.118832 -0.139445 C 4.332416 5.701018 10.563268 -0.247945 C 3.536739 6.950266 10.314219 0.199157 C 5.813250 -5.602111 11.284273 -0.209633 C 3.448941 7.548275 9.071724 -0.196592 C 5.684732 -4.422849 8.869457 0.114850 C 5.056757 -4.470541 11.050359 0.085912 N -1.633163 4.424396 4.353547 -0.226017 N 1.368795 10.100157 3.913239 -0.215354 N 7.984149 1.799684 9.406083 -0.226017 N 4.982191 -3.876077 9.846391 -0.215354 O 0.458213 -0.619640 7.366906 -0.560891 O -1.661782 0.069139 7.614579 -0.549953 O 9.163316 -2.040679 6.224857 -0.113023 O 4.441530 8.537795 4.374186 -0.587848 O 3.723851 9.876772 5.986815 -0.508418 O 4.025835 -1.264229 11.236114 -0.538526 O 2.551529 0.363058 10.718752 -0.563034 O 6.527908 6.422839 0.000000 -0.109345 O 6.603507 6.649678 3.523841 -0.577595 O 8.038684 5.692295 2.178149 -0.520142 O -0.929852 2.488835 9.364804 -0.567237 O 1.169282 2.007361 8.671319 -0.533701 O 1.331853 4.504451 7.521014 -0.100182 O 3.143074 5.959368 5.964800 -0.539265 O 1.494494 7.444253 5.564394 -0.534792 O 5.892773 6.843720 6.392724 -0.560891 O 8.012768 6.154941 6.145051 -0.549953 O -2.812330 8.264759 7.534773 -0.113023 O 1.909456 -2.313715 9.385444 -0.587848 O 2.627135 -3.652692 7.772815 -0.508418 O 2.325151 7.488309 2.523516 -0.538526 O 3.799457 5.861022 3.040878 -0.563034 O 2.180138 6.684995 0.000000 -0.109345 O -0.252521 -0.425598 10.235789 -0.577595 O -1.687698 0.531785 11.581481 -0.520142 O 7.280838 3.735245 4.394826 -0.567237 O 5.181704 4.216719 5.088311 -0.533701 O 5.019133 1.719629 6.238616 -0.100182 O 3.207912 0.264712 7.794830 -0.539265 O 4.856492 -1.220173 8.195236 -0.534792 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 1.505840 0.037169 8.983800 1.032990 89.921322 0.16423788E+04 0.50903127E+05 17.712349 14.384393 0.127191 1.919388 0.998873 44.313002 121.847155 0.418306 0.472434 -1.090461 0.002443 0.007072 -0.003253 0.008159 0.062083 -0.026393 0.006442 -0.075749 0.089744 -0.093257 0.033384 0.059873 21.491702 23.694174 -0.073889 2.336193 19.702464 -0.352456 21.078469 -0.000006 2 Zn 2.464240 8.465884 4.257230 0.819153 93.451488 0.19633621E+04 0.63320007E+05 16.945890 14.549518 0.258177 1.932216 0.998049 47.631537 131.496314 0.469718 0.404323 -1.139268 0.008799 -0.040499 -0.002100 0.041497 0.051911 -0.025230 0.013262 0.094152 0.127176 -0.094967 0.029962 0.065005 19.718493 19.355954 -2.208647 0.234900 23.234793 0.721113 16.564731 -0.000004 3 Zn -1.992752 0.772718 9.467589 0.872463 87.554329 0.17649843E+04 0.55395984E+05 16.328161 13.850911 0.429142 1.991425 0.998284 46.184248 125.554748 0.478764 0.407612 -1.137586 0.037813 -0.034736 -0.013990 0.053217 0.083955 0.010315 -0.011098 -0.155720 0.027016 -0.120496 0.010134 0.110362 19.245710 24.841072 -5.330464 3.900390 16.064424 -1.724085 16.831632 0.000000 4 Zn 4.845146 6.186911 4.775830 1.032990 89.921325 0.16423788E+04 0.50903129E+05 17.712348 14.384393 0.127191 1.919388 0.998873 44.313002 121.847153 0.418306 0.472434 -1.090461 -0.002443 -0.007072 0.003253 0.008159 0.062083 -0.026393 0.006442 -0.075749 0.089744 -0.093257 0.033384 0.059873 21.491702 23.694174 -0.073890 2.336193 19.702464 -0.352455 21.078469 -0.000006 5 Zn 3.886746 -2.241804 9.502400 0.819153 93.451484 0.19633620E+04 0.63320003E+05 16.945890 14.549517 0.258176 1.932216 0.998049 47.631536 131.496310 0.469718 0.404323 -1.139268 -0.008799 0.040499 0.002100 0.041497 0.051911 -0.025230 0.013262 0.094152 0.127176 -0.094967 0.029962 0.065005 19.718492 19.355954 -2.208647 0.234900 23.234792 0.721113 16.564730 -0.000004 6 Zn 8.343738 5.451362 4.292041 0.872463 87.554320 0.17649841E+04 0.55395975E+05 16.328160 13.850910 0.429142 1.991425 0.998284 46.184245 125.554738 0.478764 0.407612 -1.137586 -0.037813 0.034735 0.013990 0.053217 0.083954 0.010315 -0.011098 -0.155720 0.027016 -0.120496 0.010134 0.110362 19.245708 24.841070 -5.330463 3.900389 16.064423 -1.724085 16.831631 0.000000 7 H 0.315956 -2.486730 5.119958 0.143184 0.941259 0.64853473E+01 0.60706151E+02 1.615537 1.513574 -0.918253 2.461709 0.999086 3.311320 9.196034 0.493971 1.324663 -0.699449 0.033526 -0.005352 -0.006329 0.034535 -0.000891 -0.001980 0.011787 0.005530 -0.008307 -0.013920 0.003539 0.010382 1.662845 2.316905 0.146174 -0.213959 1.345224 -0.010800 1.326407 0.000003 8 H 7.289802 9.071063 4.110001 0.151522 0.946195 0.64949141E+01 0.60724592E+02 1.618787 1.514036 -0.869570 2.493428 0.999516 3.209799 8.864211 0.494977 1.323519 -0.700677 0.008037 -0.026658 -0.025924 0.038043 0.000374 -0.006377 0.011769 0.016803 -0.001383 -0.017354 0.003760 0.013594 1.671328 1.340460 -0.008937 -0.023599 1.869819 0.541527 1.803706 0.000001 9 H 2.256730 1.948634 13.117055 0.153190 0.952854 0.67398005E+01 0.62617264E+02 1.538736 1.477178 -0.779452 2.538159 0.999824 2.977376 7.789941 0.543012 1.214086 -0.727195 -0.027431 0.026962 -0.014364 0.041057 -0.015588 0.006537 -0.000040 -0.008435 0.008066 -0.018765 0.002688 0.016077 1.542002 1.447372 -0.249678 0.165950 1.634026 -0.263674 1.544609 -0.000003 10 H 5.258001 8.665636 1.802512 0.152765 1.024916 0.71151382E+01 0.67958188E+02 1.701331 1.580016 -0.909200 2.474836 0.999158 3.246467 9.018451 0.487390 1.315742 -0.702737 -0.014433 0.024185 0.027678 0.039488 -0.012039 0.003917 0.003377 -0.013617 0.007172 -0.016404 0.003674 0.012730 1.774046 1.417141 -0.131637 -0.196925 1.696928 0.500855 2.208068 0.000000 11 H -1.478622 5.135759 8.771764 0.149112 1.072986 0.77012542E+01 0.74576613E+02 1.722596 1.622994 -0.839166 2.508148 0.999576 3.178206 8.716920 0.493130 1.282636 -0.711495 -0.034488 0.004651 0.018900 0.039601 -0.005902 -0.012208 -0.003146 0.007420 -0.014215 -0.015218 0.000491 0.014728 1.757045 2.254511 0.006992 -0.389633 1.488804 -0.023060 1.527821 0.000002 12 H -0.574819 6.992315 7.329755 0.148930 1.022812 0.70440336E+01 0.68018266E+02 1.762104 1.616431 -1.432990 2.217024 0.994188 3.678392 10.735331 0.456014 1.390991 -0.683783 -0.016354 0.030720 -0.007485 0.035597 -0.001039 -0.005034 -0.007452 -0.004249 0.007727 -0.009089 -0.000885 0.009974 1.854565 1.780724 -0.518624 0.031885 2.427852 -0.096745 1.355118 -0.000001 13 H -2.205936 3.065040 5.668968 0.092146 0.993907 0.69066108E+01 0.66076103E+02 1.708143 1.581104 -1.002723 2.397655 0.997082 3.669267 10.509092 0.471671 1.357335 -0.690977 -0.034257 -0.018491 0.025852 0.046731 -0.001142 -0.010613 -0.012039 -0.000729 -0.008029 -0.017335 0.002420 0.014914 1.789547 2.335866 0.230389 -0.417750 1.468267 -0.173722 1.564510 0.000001 14 H -0.238956 1.954377 5.905633 0.132411 0.890704 0.64116407E+01 0.60579400E+02 1.624394 1.555714 -1.141610 2.352364 0.995765 3.598632 10.448853 0.457961 1.415538 -0.679602 0.003663 -0.027222 0.024116 0.036552 -0.002922 -0.003074 -0.009930 0.002513 -0.016167 -0.013488 0.004872 0.008616 1.652490 1.451225 -0.054789 -0.008870 1.908106 -0.416654 1.598138 0.000000 15 H -0.633325 5.465694 3.018863 0.101576 1.159025 0.84458755E+01 0.83135667E+02 1.762475 1.655982 -0.779946 2.513308 0.999566 3.305497 8.941961 0.511052 1.217581 -0.725675 -0.000123 0.036150 -0.036449 0.051336 -0.001729 -0.005120 -0.015503 -0.001492 0.001987 -0.016498 0.000106 0.016392 1.791751 1.583850 -0.098592 0.053153 1.942274 -0.534886 1.849130 -0.000003 16 H 1.395709 4.426962 3.234889 0.129148 0.987675 0.70895863E+01 0.68448063E+02 1.719129 1.618067 -1.215824 2.314400 0.994822 3.626972 10.523858 0.458102 1.384852 -0.685745 0.028368 0.011701 -0.012785 0.033243 -0.004965 -0.000935 -0.010338 0.009466 -0.016151 -0.014892 0.004249 0.010643 1.775839 2.042802 0.242415 -0.454061 1.591260 -0.261357 1.693454 0.000002 17 H 2.075021 1.738186 5.546507 0.128065 0.864489 0.64907390E+01 0.61427976E+02 1.590222 1.560301 -1.013810 2.404785 0.995333 3.615119 10.456904 0.460130 1.406546 -0.681650 -0.000893 -0.021194 0.017028 0.027202 -0.001431 -0.005871 -0.003254 -0.007918 0.002507 -0.008920 0.002555 0.006365 1.609064 1.431609 -0.025084 -0.021736 1.754785 -0.289287 1.640798 0.000002 18 H 2.810416 3.072228 5.177749 0.145060 0.900004 0.66720941E+01 0.63835383E+02 1.656170 1.597726 -1.244097 2.299128 0.993519 3.714186 10.943996 0.446204 1.434741 -0.675571 0.021084 0.019240 0.006939 0.029374 0.006057 0.001390 0.003095 -0.008151 0.006658 -0.008415 0.000285 0.008130 1.696185 1.833758 0.336848 0.207869 1.804794 0.220965 1.450004 0.000001 19 H 2.708801 2.412076 2.915666 0.096673 1.042997 0.79350858E+01 0.77182915E+02 1.656951 1.610436 -0.646821 2.551925 0.999738 3.442789 9.370149 0.513771 1.225650 -0.721813 -0.005926 0.021349 -0.016707 0.027749 0.002494 0.000484 -0.000331 -0.014331 0.013749 -0.009898 0.004525 0.005374 1.676916 1.347650 -0.057416 0.000517 1.899244 -0.426871 1.783854 0.000002 20 H 3.661997 1.549868 3.805914 0.098549 1.175639 0.94542019E+01 0.96836236E+02 1.847344 1.800411 -0.952176 2.408401 0.996535 3.740276 10.718887 0.465097 1.285729 -0.707626 0.024859 -0.007918 0.011413 0.028477 -0.000926 0.001050 0.002659 0.007763 -0.010848 -0.005783 -0.000078 0.005861 1.861612 2.379343 -0.234079 0.204085 1.693170 -0.000363 1.512325 -0.000000 21 H 1.173983 0.458040 3.666941 0.118030 1.134265 0.90316966E+01 0.90855037E+02 1.765320 1.730658 -0.780448 2.497773 0.998990 3.496601 9.718570 0.489601 1.243610 -0.718274 -0.017130 0.003030 0.019512 0.026141 0.002871 -0.004887 -0.001321 0.005035 0.005829 -0.004968 -0.002468 0.007437 1.767745 2.093802 -0.023353 -0.350544 1.605435 0.036901 1.603998 0.000004 22 H 1.825415 0.591010 2.248324 0.113863 1.080134 0.81747599E+01 0.78658560E+02 1.585778 1.549260 -0.636751 2.559602 0.999947 3.166822 8.076241 0.578136 1.101045 -0.755083 0.000208 0.007578 -0.023700 0.024883 -0.002570 0.001894 -0.001842 -0.003959 0.015243 -0.005863 -0.000398 0.006261 1.580080 1.324386 -0.044235 0.149753 1.397322 -0.025397 2.018532 0.000008 23 H 0.542517 12.211529 1.629140 0.127722 1.043175 0.74173132E+01 0.69669317E+02 1.545391 1.476256 -0.831796 2.490292 0.999667 3.044983 7.677100 0.591838 1.101814 -0.754811 0.000324 0.015364 -0.028088 0.032017 -0.010062 -0.006307 -0.004144 -0.012657 0.026342 -0.018363 0.007407 0.010956 1.551932 1.246529 -0.079176 -0.038821 1.444438 -0.253340 1.964830 0.000003 24 H 2.430161 -0.963152 5.402031 0.134143 0.850475 0.60379294E+01 0.56323759E+02 1.586603 1.518415 -1.141390 2.351079 0.996181 3.603700 10.472876 0.458541 1.431937 -0.676139 -0.016248 0.016149 0.026770 0.035234 -0.009955 -0.003077 -0.004377 -0.010892 0.011182 -0.014529 0.004185 0.010345 1.618247 1.589009 -0.173062 -0.303721 1.535971 0.192149 1.729762 0.000002 25 H 3.714133 -2.844932 5.736390 0.106817 0.969572 0.67918997E+01 0.65000681E+02 1.706360 1.589510 -1.227224 2.303095 0.994912 3.707235 10.777804 0.458789 1.394975 -0.683168 0.001894 -0.019183 0.044471 0.048470 -0.008880 0.000541 -0.003753 -0.008788 0.021628 -0.013627 0.003313 0.010314 1.754323 1.442649 -0.069642 -0.026631 1.671464 -0.396228 2.148856 0.000002 26 H 1.774920 10.327515 2.002026 0.098584 1.156983 0.80207965E+01 0.77316611E+02 1.702012 1.566443 -0.815047 2.490965 0.999393 3.219685 8.396463 0.553870 1.147210 -0.742483 0.022037 -0.018814 -0.040864 0.050094 -0.011714 -0.009698 -0.002238 -0.000470 0.045683 -0.021360 0.002431 0.018930 1.765011 1.636625 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-0.021736 1.754785 -0.289287 1.640798 0.000002 38 H 3.540570 3.151852 8.581881 0.145060 0.900004 0.66720932E+01 0.63835374E+02 1.656170 1.597726 -1.244097 2.299128 0.993519 3.714186 10.943997 0.446204 1.434742 -0.675571 -0.021084 -0.019240 -0.006939 0.029374 0.006057 0.001390 0.003095 -0.008151 0.006658 -0.008415 0.000285 0.008130 1.696185 1.833758 0.336848 0.207869 1.804794 0.220965 1.450004 0.000001 39 H 3.642185 3.812004 10.843964 0.096672 1.042997 0.79350853E+01 0.77182909E+02 1.656951 1.610436 -0.646821 2.551925 0.999738 3.442789 9.370149 0.513771 1.225651 -0.721813 0.005926 -0.021349 0.016707 0.027749 0.002494 0.000484 -0.000331 -0.014331 0.013749 -0.009898 0.004525 0.005374 1.676916 1.347650 -0.057416 0.000517 1.899244 -0.426871 1.783854 0.000002 40 H 2.688989 4.674212 9.953716 0.098549 1.175638 0.94541968E+01 0.96836175E+02 1.847344 1.800411 -0.952175 2.408401 0.996535 3.740275 10.718885 0.465097 1.285730 -0.707626 -0.024859 0.007918 -0.011413 0.028477 -0.000926 0.001049 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0.80208056E+01 0.77316719E+02 1.702013 1.566444 -0.815048 2.490964 0.999393 3.219687 8.396469 0.553870 1.147210 -0.742483 -0.022037 0.018814 0.040864 0.050094 -0.011714 -0.009698 -0.002238 -0.000470 0.045683 -0.021360 0.002431 0.018930 1.765012 1.636625 -0.353601 -0.437059 1.676952 0.369981 1.981459 -0.000000 47 C -0.789665 -0.674328 7.132992 0.583760 24.667016 0.25597098E+03 0.53438451E+04 7.826188 5.695553 -0.098500 2.019598 0.999289 22.805354 64.596019 0.617349 0.475239 -1.015675 0.022313 0.059989 0.047847 0.079912 0.004983 -0.022227 -0.080857 -0.028191 0.067385 -0.071552 -0.025820 0.097372 9.502867 10.510877 0.921681 1.704863 10.394812 4.157596 7.602911 0.000003 48 C -1.215494 -1.736408 6.190458 0.072302 36.331316 0.41322367E+03 0.95616728E+04 9.666113 6.832426 0.011559 2.004128 0.999531 26.924738 75.993301 0.624829 0.423639 -1.063033 -0.075273 -0.041313 -0.012116 0.086715 0.001259 0.014337 -0.005206 0.085954 -0.133706 -0.047468 -0.019638 0.067106 12.363055 11.281654 4.514170 2.959785 14.990127 7.493818 10.817385 0.000001 49 C -0.591069 -2.508652 5.323601 -0.179858 32.489564 0.44935450E+03 0.10692361E+05 8.933560 7.127438 -0.018686 1.960365 0.999202 30.327131 88.804770 0.607173 0.423945 -1.055441 -0.002672 -0.062019 -0.027381 0.067847 -0.002358 0.008309 0.011025 0.006830 -0.003793 -0.015926 0.003628 0.012298 10.148476 13.503682 2.768493 0.025978 9.433339 3.119828 7.508407 0.000008 50 C 7.143214 9.722749 4.756704 -0.185803 32.824537 0.45367951E+03 0.10818206E+05 9.005818 7.167361 0.025198 1.974981 0.999192 30.354347 88.899583 0.604922 0.424620 -1.055308 0.064025 -0.002133 0.004225 0.064199 0.011734 0.001469 0.013362 0.009661 -0.046014 -0.022963 0.000405 0.022558 10.309713 11.054350 2.470972 0.684352 10.989134 4.729947 8.885656 0.000008 51 C 5.981523 10.028595 5.340112 0.091896 35.819072 0.40789634E+03 0.94126324E+04 9.604778 6.815415 -0.008000 2.003432 0.999546 26.696565 75.371793 0.621554 0.427038 -1.060371 0.031622 0.053244 0.052734 0.081337 -0.000456 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0.999591 27.197201 77.085508 0.615967 0.424983 -1.062634 0.030210 -0.030735 0.074820 0.086344 -0.031740 0.027991 -0.029013 0.036758 0.000035 -0.042084 -0.019482 0.061566 14.897888 6.857937 -0.778046 1.626928 8.346464 4.530558 29.489262 -0.000002 55 C 2.805108 1.304913 13.505077 -0.183405 32.108712 0.45092631E+03 0.10709479E+05 8.803739 7.091631 0.025874 1.970264 0.999441 30.255269 87.714711 0.616631 0.418233 -1.061958 -0.029179 0.018977 0.052296 0.062820 -0.014010 0.012452 0.006989 0.007764 0.021206 -0.023804 0.006633 0.017170 10.135952 6.402526 -1.840230 1.333667 8.109917 0.060107 15.895414 -0.000001 56 C 5.520434 8.093520 1.117282 -0.181915 33.532666 0.46061659E+03 0.11026230E+05 9.163803 7.224750 -0.009462 1.963089 0.998912 30.503290 89.531652 0.602118 0.424949 -1.055022 -0.046289 0.023170 -0.029753 0.059706 -0.015829 0.001058 -0.006895 0.003447 0.046409 -0.024163 0.005465 0.018698 10.807044 6.546135 -1.795076 0.653354 8.223378 1.919981 17.651619 0.000001 57 C 6.322599 7.000800 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0.67901269E+03 0.17337283E+05 10.073720 8.172184 -0.147366 1.992442 0.994423 28.868843 78.695185 0.650389 0.368833 -1.129164 0.000665 -0.011300 0.040305 0.041864 0.029826 -0.015345 0.027271 -0.053656 0.071230 -0.059903 0.012062 0.047841 11.981655 9.154770 -1.100281 -1.547070 7.475693 0.270925 19.314501 0.000002 137 O -1.687698 0.531785 11.581481 -0.520142 28.412718 0.42476276E+03 0.96194090E+04 7.252531 6.265566 0.514442 2.215802 0.998475 26.750880 68.075360 0.780367 0.346582 -1.149957 0.032801 0.016206 0.006306 0.037125 -0.012172 0.013358 -0.000428 0.000261 -0.240618 -0.081676 0.028662 0.053015 7.752119 9.425328 -3.089329 0.985909 6.336403 -0.940619 7.494626 -0.000004 138 O 7.280838 3.735245 4.394826 -0.567237 36.405031 0.53698438E+03 0.12939388E+05 8.766860 7.208647 0.107270 2.079712 0.996665 27.988754 74.301606 0.700450 0.362892 -1.132902 -0.035871 0.000508 -0.010453 0.037367 0.047492 -0.004548 0.010477 0.081288 0.076970 -0.076613 0.026929 0.049684 10.011822 13.448404 3.983086 -3.041095 9.609210 -2.474636 6.977852 -0.000000 139 O 5.181704 4.216719 5.088311 -0.533701 40.583409 0.57304597E+03 0.13983979E+05 9.397216 7.435565 0.208190 2.133458 0.994332 27.224051 71.877167 0.693737 0.361801 -1.137855 0.009385 -0.021204 -0.011069 0.025694 -0.050953 0.027350 0.039249 0.049290 0.064824 -0.088203 0.041380 0.046823 11.036923 11.789873 -5.040221 0.648301 15.018350 -1.663576 6.302546 -0.000002 140 O 5.019133 1.719629 6.238616 -0.100182 25.269301 0.37022856E+03 0.81343290E+04 6.959464 6.046491 -0.006902 2.132751 0.996644 22.394182 56.884027 0.752811 0.370312 -1.126476 0.127095 -0.086620 -0.028876 0.156492 0.037007 -0.043620 -0.079859 -0.059136 -0.051823 -0.078993 -0.038399 0.117392 7.767783 7.438705 0.987601 -1.229114 9.624092 -2.673329 6.240553 0.000003 141 O 3.207912 0.264712 7.794830 -0.539265 42.685805 0.60816278E+03 0.15072783E+05 9.731826 7.687725 0.155879 2.109472 0.994076 27.620793 73.644082 0.678149 0.364424 -1.135084 0.020427 0.004028 -0.007806 0.022236 -0.015867 0.023825 0.075791 0.051936 -0.057608 -0.099452 0.039903 0.059549 11.475400 18.581168 -1.419778 -3.673485 7.743728 -0.008499 8.101306 -0.000001 142 O 4.856492 -1.220173 8.195236 -0.534792 35.810561 0.54321860E+03 0.13116850E+05 8.661058 7.245692 0.147482 2.110242 0.994672 27.368160 72.538237 0.699898 0.362424 -1.134182 -0.012481 0.009560 -0.019635 0.025154 -0.019354 0.016670 -0.025501 -0.086751 0.052906 -0.058108 -0.000696 0.058804 9.821371 7.218536 -0.176949 -0.730024 13.434276 -4.685182 8.811302 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000134 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= 83305 The rms potential error without charges in kcal/mol is= 6.30415 The rms potential error with partial charges in kcal/mol is= 1.26009 The RRMSE value at monopole order= 0.19988 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26117 The RRMSE value at monopole order with cloud penetration is= 0.20005 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50744 The RRMSE value at dipole order= 0.08049 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50002 The RRMSE value at dipole order with cloud penetration= 0.07932 ****************************************************** 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.