120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.446900 0.000000 0.000000 }, { -1.409029 11.431087 0.000000 }, { 0.000000 0.000000 16.245600 }] Zn 2.663553 6.251547 14.950501 0.957152 Zn -0.053647 10.895083 6.827701 0.957152 Zn 5.374318 5.179540 1.295099 0.957152 Zn 8.091518 0.536004 9.417899 0.957152 H 8.602184 1.924995 4.032158 0.117726 H 0.004772 4.452408 1.044592 0.123228 H 2.964367 2.529700 2.935580 0.121608 H 4.863652 3.790548 12.154958 0.117726 H 4.014164 1.263135 9.167392 0.123228 H 1.054569 3.185844 11.058380 0.121608 H -0.564313 9.506092 12.213442 0.117726 H 8.033099 6.978679 15.201008 0.123228 H 5.073504 8.901387 13.310020 0.121608 H 3.174219 7.640539 4.090642 0.117726 H 4.023707 10.167952 7.078208 0.123228 H 6.983302 8.245243 5.187220 0.121608 H 5.912402 3.321874 4.956533 0.303582 H 6.244580 3.830557 6.264303 0.297435 H 4.568508 4.905079 5.559244 0.153562 H 4.109991 4.011168 6.763043 0.145321 H 3.804494 3.561927 5.291192 0.165290 H 6.739159 1.787822 6.218816 0.159898 H 5.288199 1.434601 5.742820 0.166253 H 5.526786 1.982150 7.191927 0.153324 H 7.553434 2.393670 13.079333 0.303582 H 7.221255 1.884986 14.387103 0.297435 H 8.897327 0.810464 13.682044 0.153562 H -0.091055 1.704375 14.885843 0.145321 H 0.214441 2.153617 13.413992 0.165290 H 6.726676 3.927721 14.341616 0.159898 H 8.177637 4.280942 13.865620 0.166253 H 7.939050 3.733393 15.314727 0.153324 H 2.125469 8.109213 11.289067 0.303582 H 1.793291 7.600530 9.981297 0.297435 H 3.469363 6.526008 10.686356 0.153562 H 3.927880 7.419919 9.482557 0.145321 H 4.233377 7.869160 10.954408 0.165290 H 1.298712 9.643265 10.026784 0.159898 H 2.749672 9.996486 10.502780 0.166253 H 2.511085 9.448937 9.053673 0.153324 H 0.484437 9.037417 3.166267 0.303582 H 0.816616 9.546101 1.858497 0.297435 H -0.859456 10.620623 2.563556 0.153562 H 8.128926 9.726712 1.359757 0.145321 H 7.823430 9.277470 2.831608 0.165290 H 1.311195 7.503366 1.903984 0.159898 H -0.139766 7.150145 2.379980 0.166253 H 0.098821 7.697694 0.930873 0.153324 C -0.221679 2.350231 3.488743 -0.141493 C 1.127768 2.086173 3.653798 -0.028865 C 8.799128 3.239570 2.521642 -0.029529 C 7.347802 3.579073 2.393789 0.602365 C 1.638352 3.607651 1.859796 -0.029824 C 0.289370 3.860278 1.703839 -0.133294 C 1.603533 1.169400 4.752325 0.576559 C 2.057733 2.711454 2.833070 -0.137470 C 2.641885 4.333525 1.020386 0.623478 C 4.240614 3.365312 11.611543 -0.141493 C 2.891168 3.629370 11.776598 -0.028865 C 4.666708 2.475973 10.644442 -0.029529 C 6.118033 2.136470 10.516589 0.602365 C 2.380584 2.107892 9.982596 -0.029824 C 3.729566 1.855265 9.826639 -0.133294 C 2.415403 4.546143 12.875125 0.576559 C 1.961202 3.004090 10.955870 -0.137470 C 1.377051 1.382018 9.143186 0.623478 C 8.259550 9.080856 12.756857 -0.141493 C 6.910103 9.344914 12.591802 -0.028865 C -0.761257 8.191517 13.723958 -0.029529 C 0.690069 7.852014 13.851811 0.602365 C 6.399519 7.823436 14.385804 -0.029824 C 7.748501 7.570809 14.541761 -0.133294 C 6.434338 10.261687 11.493275 0.576559 C 5.980138 8.719633 13.412530 -0.137470 C 5.395986 7.097562 15.225214 0.623478 C 3.797257 8.065775 4.634057 -0.141493 C 5.146703 7.801717 4.469002 -0.028865 C 3.371163 8.955114 5.601158 -0.029529 C 1.919838 9.294617 5.729011 0.602365 C 5.657287 9.323195 6.263004 -0.029824 C 4.308305 9.575822 6.418961 -0.133294 C 5.622468 6.884944 3.370475 0.576559 C 6.076669 8.426997 5.289730 -0.137470 C 6.660820 10.049069 7.102414 0.623478 C 4.439729 4.003167 5.861412 -0.288637 C 5.813299 2.033590 6.277300 -0.296747 C 9.026106 1.712377 13.984212 -0.288637 C 7.652537 3.681953 14.400100 -0.296747 C 3.598142 7.427920 10.384188 -0.288637 C 2.224572 9.397497 9.968300 -0.296747 C -0.988235 9.718710 2.261388 -0.288637 C 0.385334 7.749134 1.845500 -0.296747 O 2.203154 5.260243 0.328161 -0.559936 O 3.839824 3.971960 1.098527 -0.579923 O 2.793355 1.081381 4.997309 -0.581402 O 0.697314 0.581385 5.405886 -0.588979 O 6.566575 3.287581 3.299481 -0.594881 O 7.012638 4.162973 1.324991 -0.578918 O 1.815782 0.455300 8.450961 -0.559936 O 0.179111 1.743584 9.221327 -0.579923 O 1.225580 4.634163 13.120109 -0.581402 O 3.321621 5.134158 13.528686 -0.588979 O 6.899260 2.427963 11.422281 -0.594881 O 6.453197 1.552570 9.447791 -0.578918 O 5.834717 6.170844 15.917439 -0.559936 O 4.198047 7.459127 15.147073 -0.579923 O 5.244516 10.349706 11.248291 -0.581402 O 7.340557 10.849702 10.839714 -0.588979 O 1.471296 8.143506 12.946119 -0.594881 O 1.025233 7.268114 14.920609 -0.578918 O 6.222089 10.975787 7.794639 -0.559936 O 7.858760 9.687503 7.024273 -0.579923 O 6.812291 6.796924 3.125491 -0.581402 O 4.716250 6.296929 2.716914 -0.588979 O 1.138611 9.003124 4.823319 -0.594881 O 1.584674 9.878517 6.797809 -0.578918 N 5.650582 3.323017 5.817549 -0.096884 N 7.815254 2.392527 13.940349 -0.096884 N 2.387289 8.108070 10.428051 -0.096884 N 0.222617 9.038560 2.305251 -0.096884 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 2.663553 6.251547 14.950501 0.957152 90.325108 0.18185553E+04 0.57704545E+05 16.843004 14.270445 -0.086367 1.849653 0.998554 45.613732 126.097512 0.459666 0.419933 -1.125256 -0.015093 0.014338 0.015451 0.025925 0.009890 -0.045868 0.012132 -0.003860 -0.053107 -0.056519 0.014411 0.042108 19.441379 20.538570 -0.534449 1.170860 16.946755 0.027385 20.838813 0.000001 2 Zn -0.053647 10.895083 6.827701 0.957152 90.325094 0.18185551E+04 0.57704538E+05 16.843003 14.270444 -0.086367 1.849653 0.998554 45.613731 126.097508 0.459666 0.419933 -1.125256 0.015093 -0.014338 0.015451 0.025926 0.009890 0.045868 -0.012132 -0.003860 -0.053107 -0.056519 0.014411 0.042108 19.441377 20.538580 -0.534443 -1.170857 16.946747 -0.027388 20.838806 0.000001 3 Zn 5.374318 5.179540 1.295099 0.957152 90.325103 0.18185552E+04 0.57704542E+05 16.843003 14.270445 -0.086367 1.849653 0.998554 45.613731 126.097506 0.459666 0.419933 -1.125256 0.015093 -0.014338 -0.015451 0.025926 0.009890 -0.045868 0.012132 -0.003860 -0.053107 -0.056519 0.014411 0.042108 19.441378 20.538567 -0.534450 1.170859 16.946754 0.027385 20.838812 0.000001 4 Zn 8.091518 0.536004 9.417899 0.957152 90.325096 0.18185552E+04 0.57704540E+05 16.843002 14.270444 -0.086367 1.849653 0.998554 45.613732 126.097509 0.459666 0.419933 -1.125256 -0.015093 0.014338 -0.015451 0.025926 0.009890 0.045868 -0.012132 -0.003860 -0.053107 -0.056519 0.014411 0.042108 19.441377 20.538579 -0.534444 -1.170857 16.946747 -0.027388 20.838806 0.000001 5 H 8.602184 1.924995 4.032158 0.117726 1.145502 0.85052986E+01 0.84538161E+02 1.773159 1.676726 -1.341483 2.237891 0.995063 3.625836 10.116123 0.497138 1.239555 -0.716706 -0.023137 -0.018604 0.020896 0.036305 0.010799 -0.003651 -0.004068 0.002160 0.000179 -0.010916 -0.002177 0.013093 1.808798 1.964674 0.161017 -0.332605 1.676913 -0.352991 1.784806 0.000000 6 H 0.004772 4.452408 1.044592 0.123228 0.967157 0.69169279E+01 0.66307519E+02 1.687012 1.591750 -1.142446 2.340750 0.997083 3.628667 10.458774 0.465145 1.373624 -0.687797 -0.011783 0.027884 -0.026057 0.039942 -0.007350 0.002990 -0.011036 -0.007516 0.014058 -0.011680 -0.004792 0.016472 1.737856 1.638442 -0.121019 0.166835 1.723875 -0.373027 1.851251 0.000000 7 H 2.964367 2.529700 2.935580 0.121608 1.273366 0.98162008E+01 0.10138750E+03 1.928238 1.822287 -1.420761 2.207971 0.993569 3.752490 10.762276 0.467459 1.268591 -0.710743 0.037466 -0.007913 0.001186 0.038311 -0.005195 -0.000446 0.001873 0.014393 -0.026039 -0.009293 -0.003968 0.013261 1.962672 2.526737 -0.083131 0.139278 1.658050 -0.177602 1.703229 0.000001 8 H 4.863652 3.790548 12.154958 0.117726 1.145502 0.85053040E+01 0.84538224E+02 1.773159 1.676726 -1.341483 2.237891 0.995063 3.625836 10.116122 0.497138 1.239555 -0.716706 0.023137 0.018604 0.020896 0.036305 0.010799 0.003651 0.004068 0.002160 0.000179 -0.010916 -0.002177 0.013093 1.808798 1.964675 0.161017 0.332605 1.676913 0.352991 1.784806 0.000000 9 H 4.014164 1.263135 9.167392 0.123228 0.967157 0.69169271E+01 0.66307512E+02 1.687012 1.591751 -1.142446 2.340750 0.997083 3.628667 10.458775 0.465145 1.373625 -0.687797 0.011783 -0.027884 -0.026057 0.039942 -0.007350 -0.002990 0.011036 -0.007516 0.014058 -0.011680 -0.004792 0.016472 1.737856 1.638442 -0.121019 -0.166835 1.723875 0.373027 1.851251 0.000000 10 H 1.054569 3.185844 11.058380 0.121608 1.273365 0.98161962E+01 0.10138744E+03 1.928238 1.822287 -1.420762 2.207971 0.993569 3.752491 10.762279 0.467459 1.268591 -0.710743 -0.037466 0.007913 0.001186 0.038311 -0.005195 0.000446 -0.001873 0.014393 -0.026039 -0.009293 -0.003968 0.013261 1.962672 2.526737 -0.083131 -0.139278 1.658050 0.177602 1.703228 0.000001 11 H -0.564313 9.506092 12.213442 0.117726 1.145502 0.85052989E+01 0.84538163E+02 1.773159 1.676726 -1.341483 2.237891 0.995063 3.625836 10.116122 0.497138 1.239555 -0.716706 0.023137 0.018604 -0.020896 0.036305 0.010799 -0.003651 -0.004068 0.002160 0.000179 -0.010916 -0.002177 0.013093 1.808797 1.964674 0.161017 -0.332605 1.676913 -0.352991 1.784806 0.000000 12 H 8.033099 6.978679 15.201008 0.123228 0.967157 0.69169279E+01 0.66307519E+02 1.687012 1.591750 -1.142446 2.340750 0.997083 3.628667 10.458774 0.465145 1.373624 -0.687797 0.011783 -0.027884 0.026057 0.039942 -0.007350 0.002990 -0.011036 -0.007516 0.014058 -0.011680 -0.004792 0.016472 1.737856 1.638442 -0.121019 0.166835 1.723875 -0.373027 1.851251 0.000000 13 H 5.073504 8.901387 13.310020 0.121608 1.273366 0.98162057E+01 0.10138756E+03 1.928238 1.822287 -1.420762 2.207971 0.993569 3.752491 10.762277 0.467459 1.268590 -0.710743 -0.037466 0.007913 -0.001186 0.038311 -0.005195 -0.000446 0.001873 0.014393 -0.026039 -0.009293 -0.003968 0.013261 1.962672 2.526737 -0.083131 0.139278 1.658050 -0.177602 1.703229 0.000001 14 H 3.174219 7.640539 4.090642 0.117726 1.145502 0.85053043E+01 0.84538226E+02 1.773159 1.676726 -1.341483 2.237891 0.995063 3.625836 10.116121 0.497138 1.239555 -0.716706 -0.023137 -0.018604 -0.020896 0.036305 0.010799 0.003651 0.004068 0.002160 0.000179 -0.010916 -0.002177 0.013093 1.808798 1.964675 0.161017 0.332605 1.676912 0.352991 1.784806 0.000000 15 H 4.023707 10.167952 7.078208 0.123228 0.967157 0.69169279E+01 0.66307519E+02 1.687012 1.591750 -1.142446 2.340750 0.997083 3.628667 10.458774 0.465145 1.373624 -0.687797 -0.011783 0.027884 0.026057 0.039942 -0.007350 -0.002990 0.011036 -0.007516 0.014058 -0.011680 -0.004792 0.016472 1.737856 1.638442 -0.121019 -0.166835 1.723875 0.373027 1.851251 0.000000 16 H 6.983302 8.245243 5.187220 0.121608 1.273366 0.98161974E+01 0.10138746E+03 1.928238 1.822287 -1.420762 2.207970 0.993569 3.752491 10.762280 0.467459 1.268591 -0.710743 0.037466 -0.007913 -0.001186 0.038311 -0.005195 0.000446 -0.001873 0.014393 -0.026039 -0.009293 -0.003968 0.013261 1.962672 2.526737 -0.083131 -0.139278 1.658050 0.177602 1.703229 0.000001 17 H 5.912402 3.321874 4.956533 0.303582 0.528410 0.31462593E+01 0.24905980E+02 1.161729 1.096266 -1.088804 2.468260 0.999697 2.602984 6.941278 0.540167 1.432415 -0.676894 -0.005545 -0.005950 -0.021639 0.023117 0.001177 0.007292 0.000037 -0.005892 -0.021195 -0.011493 0.004475 0.007017 1.196721 1.035398 -0.010496 -0.258771 0.956523 -0.069129 1.598243 0.000000 18 H 6.244580 3.830557 6.264303 0.297435 0.582333 0.38107000E+01 0.30792578E+02 1.145417 1.140339 -0.885375 2.610792 0.999576 2.170532 5.348425 0.592340 1.279659 -0.715541 0.026270 0.022032 0.028257 0.044430 0.007275 0.008558 0.005790 0.003544 -0.009567 -0.009172 -0.005775 0.014948 1.134796 1.156726 0.142491 0.147001 1.155232 0.108304 1.092431 0.000001 19 H 4.568508 4.905079 5.559244 0.153562 0.913503 0.62722919E+01 0.57442180E+02 1.512823 1.426127 -0.837873 2.498204 0.999440 3.087988 8.116331 0.550022 1.215965 -0.724302 0.000081 0.018038 -0.011493 0.021388 -0.004330 -0.002595 -0.006363 0.009453 -0.035255 -0.015012 0.002726 0.012286 1.555609 1.196262 0.051943 -0.038124 2.180735 -0.317586 1.289830 0.000000 20 H 4.109991 4.011168 6.763043 0.145321 0.923783 0.65614665E+01 0.59802235E+02 1.434019 1.391035 -0.713824 2.546404 0.999973 2.918678 7.261400 0.607691 1.105876 -0.753712 -0.007607 -0.003521 0.015507 0.017628 -0.009315 -0.001582 -0.001975 0.015601 0.005999 -0.013539 0.002349 0.011190 1.439347 1.254004 -0.027205 -0.273724 1.199776 -0.013475 1.864262 0.000000 21 H 3.804494 3.561927 5.291192 0.165290 0.892487 0.64042501E+01 0.59498411E+02 1.547380 1.489545 -0.812907 2.520125 0.999739 3.146793 8.583071 0.507456 1.299183 -0.705928 -0.013910 -0.011038 -0.015663 0.023678 -0.008035 0.003680 0.006599 0.014277 -0.011026 -0.014268 0.001651 0.012617 1.560514 1.712351 0.282090 0.394119 1.431190 0.205011 1.538001 -0.000000 22 H 6.739159 1.787822 6.218816 0.159898 0.919967 0.64653754E+01 0.60061605E+02 1.567561 1.487862 -0.730166 2.555984 0.999958 3.113870 8.425165 0.513499 1.283994 -0.709746 0.021751 -0.009939 0.001487 0.023960 -0.001519 -0.001314 -0.003384 0.001615 -0.037651 -0.013286 0.005267 0.008018 1.602658 2.095964 -0.311704 -0.053557 1.411759 -0.063736 1.300251 -0.000000 23 H 5.288199 1.434601 5.742820 0.166253 0.921869 0.67188529E+01 0.63150167E+02 1.583759 1.529334 -0.765780 2.545147 0.999920 3.138435 8.599471 0.499213 1.305392 -0.705355 -0.015212 -0.015832 -0.012957 0.025494 0.002991 0.007558 -0.001177 -0.020291 -0.005573 -0.014337 0.002830 0.011507 1.597390 1.583535 0.291361 0.255468 1.718593 0.229235 1.490041 -0.000000 24 H 5.526786 1.982150 7.191927 0.153324 0.871441 0.60361138E+01 0.55605425E+02 1.554878 1.467748 -0.818542 2.503219 0.999429 3.293749 9.132936 0.496786 1.338373 -0.696280 -0.006282 -0.005353 0.018132 0.019922 -0.000332 -0.006411 -0.003940 -0.018720 -0.005648 -0.012594 0.001000 0.011593 1.605533 1.298249 0.004192 -0.231511 1.294337 -0.190182 2.224012 -0.000000 25 H 7.553434 2.393670 13.079333 0.303582 0.528410 0.31462593E+01 0.24905980E+02 1.161729 1.096266 -1.088805 2.468260 0.999697 2.602984 6.941278 0.540167 1.432415 -0.676894 0.005545 0.005950 -0.021639 0.023117 0.001177 -0.007292 -0.000037 -0.005892 -0.021195 -0.011493 0.004475 0.007017 1.196721 1.035398 -0.010496 0.258771 0.956523 0.069129 1.598243 0.000000 26 H 7.221255 1.884986 14.387103 0.297435 0.582333 0.38107023E+01 0.30792599E+02 1.145417 1.140339 -0.885375 2.610792 0.999576 2.170532 5.348424 0.592340 1.279658 -0.715541 -0.026270 -0.022032 0.028257 0.044430 0.007275 -0.008558 -0.005790 0.003544 -0.009567 -0.009172 -0.005775 0.014948 1.134796 1.156726 0.142491 -0.147001 1.155233 -0.108304 1.092430 0.000001 27 H 8.897327 0.810464 13.682044 0.153562 0.913503 0.62722968E+01 0.57442238E+02 1.512824 1.426128 -0.837873 2.498204 0.999440 3.087988 8.116333 0.550022 1.215966 -0.724302 -0.000081 -0.018038 -0.011493 0.021388 -0.004330 0.002595 0.006363 0.009453 -0.035255 -0.015012 0.002726 0.012286 1.555610 1.196263 0.051943 0.038124 2.180737 0.317586 1.289830 0.000000 28 H -0.091055 1.704375 14.885843 0.145321 0.923784 0.65614703E+01 0.59802282E+02 1.434020 1.391036 -0.713824 2.546404 0.999973 2.918678 7.261402 0.607691 1.105877 -0.753712 0.007607 0.003521 0.015507 0.017628 -0.009315 0.001582 0.001975 0.015601 0.005999 -0.013539 0.002349 0.011190 1.439348 1.254005 -0.027205 0.273725 1.199777 0.013474 1.864262 0.000000 29 H 0.214441 2.153617 13.413992 0.165290 0.892487 0.64042536E+01 0.59498447E+02 1.547380 1.489545 -0.812906 2.520125 0.999739 3.146794 8.583072 0.507457 1.299182 -0.705929 0.013910 0.011038 -0.015663 0.023678 -0.008035 -0.003680 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2.350231 3.488743 -0.141493 36.673951 0.46013543E+03 0.11033385E+05 9.724412 7.270413 -0.202077 1.891892 0.999360 30.772855 90.978550 0.592952 0.430788 -1.049375 0.016105 0.017949 -0.001648 0.024171 0.035313 -0.008177 0.025671 -0.047765 0.030430 -0.053872 0.005869 0.048003 11.333057 13.828711 -2.960246 2.095708 10.049073 -5.136282 10.121386 0.000001 50 C 1.127768 2.086173 3.653798 -0.028865 39.753364 0.44405307E+03 0.10411574E+05 10.018444 6.945534 0.000691 1.997716 0.999394 27.458499 76.802257 0.641235 0.407387 -1.078633 -0.016605 0.042317 -0.021276 0.050191 0.005089 -0.008651 0.000774 0.011872 -0.004070 -0.009847 -0.003154 0.013000 12.554361 12.536936 -1.374420 1.251313 11.855217 -7.501174 13.270931 -0.000001 51 C 8.799128 3.239570 2.521642 -0.029529 39.774784 0.43745294E+03 0.10226774E+05 10.021985 6.906658 -0.038074 1.987517 0.999317 27.398268 76.724150 0.640712 0.408918 -1.076750 0.049514 0.004601 0.012981 0.051394 0.007845 0.004120 -0.000202 -0.019957 0.020889 -0.016835 0.007027 0.009808 12.468356 18.301560 -2.745591 0.572300 9.362061 -4.373750 9.741446 -0.000001 52 C 7.347802 3.579073 2.393789 0.602365 25.209396 0.25421669E+03 0.52811137E+04 7.889490 5.639089 -0.244263 1.966785 0.999158 22.570079 63.106547 0.628549 0.469078 -1.022272 -0.059285 0.021638 -0.017055 0.065374 0.040202 0.018020 0.045285 -0.130701 -0.074078 -0.065366 -0.041581 0.106947 9.455424 13.063890 -2.242070 -0.141327 6.117155 -2.484966 9.185228 0.000002 53 C 1.638352 3.607651 1.859796 -0.029824 39.475910 0.43129033E+03 0.10042352E+05 9.976040 6.850808 0.055726 2.020235 0.999294 27.173202 75.826624 0.644607 0.408080 -1.077801 -0.030880 -0.014243 0.036757 0.050075 -0.014822 0.001833 0.004148 -0.002784 -0.006079 -0.015192 -0.000900 0.016092 12.495940 15.195729 2.081730 -2.473480 10.524765 -6.106064 11.767327 -0.000001 54 C 0.289370 3.860278 1.703839 -0.133294 36.646785 0.46917708E+03 0.11297752E+05 9.736103 7.353621 -0.098969 1.931534 0.999543 30.419106 89.932599 0.588510 0.432212 -1.049187 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7.698823 5.549228 -0.057714 2.043295 0.999424 22.022202 61.639217 0.623965 0.477543 -1.015741 0.043549 0.030804 -0.034928 0.063760 -0.007010 0.028990 0.082187 -0.065351 0.119344 -0.079749 -0.031742 0.111491 9.205304 11.497107 1.103729 -1.312357 7.808602 -3.733951 8.310204 0.000002 58 C 4.240614 3.365312 11.611543 -0.141493 36.673978 0.46013552E+03 0.11033387E+05 9.724416 7.270413 -0.202077 1.891892 0.999360 30.772856 90.978551 0.592952 0.430788 -1.049375 -0.016105 -0.017949 -0.001648 0.024171 0.035313 0.008177 -0.025671 -0.047765 0.030430 -0.053872 0.005869 0.048003 11.333064 13.828730 -2.960255 -2.095716 10.049075 5.136282 10.121387 0.000001 59 C 2.891168 3.629370 11.776598 -0.028865 39.753349 0.44405279E+03 0.10411565E+05 10.018442 6.945532 0.000690 1.997716 0.999394 27.458497 76.802252 0.641235 0.407387 -1.078633 0.016605 -0.042317 -0.021276 0.050191 0.005089 0.008651 -0.000774 0.011872 -0.004070 -0.009847 -0.003154 0.013000 12.554358 12.536944 -1.374424 -1.251314 11.855208 7.501166 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9.534442 16.255074 1.034959 -0.407485 6.431145 0.319723 5.917107 0.000001 101 O 1.225580 4.634163 13.120109 -0.581402 30.929607 0.48327542E+03 0.11287869E+05 7.664115 6.721891 0.906735 2.329907 0.998796 27.544608 70.867448 0.747945 0.350606 -1.148219 0.027426 0.009871 -0.000387 0.029151 -0.024360 -0.021294 -0.066474 0.021017 -0.097178 -0.091039 0.033393 0.057646 8.188350 11.761695 -0.391544 -2.156904 6.395847 1.208483 6.407508 -0.000001 102 O 3.321621 5.134158 13.528686 -0.588979 36.867358 0.54805328E+03 0.13232157E+05 8.738353 7.176749 0.500943 2.202101 0.998323 27.957099 73.534958 0.719837 0.352423 -1.144801 -0.025310 -0.028248 -0.012604 0.039968 0.031961 0.037081 0.015346 -0.041109 0.005000 -0.053228 -0.003909 0.057137 10.015954 8.431238 2.172136 2.131652 10.004061 5.385205 11.612564 -0.000001 103 O 6.899260 2.427963 11.422281 -0.594881 33.308862 0.46485750E+03 0.10741369E+05 8.087879 6.563894 1.005507 2.373048 0.999157 27.190442 69.340867 0.762661 0.347564 -1.151940 -0.013202 0.000727 -0.038084 0.040313 0.042506 0.065098 -0.029446 -0.060771 0.092363 -0.105132 0.036557 0.068575 9.038115 10.177012 0.627379 4.690794 5.716782 1.899431 11.220550 -0.000001 104 O 6.453197 1.552570 9.447791 -0.578918 39.409527 0.54404453E+03 0.13107603E+05 9.160320 7.159739 0.274564 2.137659 0.996828 27.672958 72.643955 0.719492 0.353339 -1.144380 -0.002490 0.006762 0.029282 0.030155 0.000749 -0.044924 0.025924 -0.052073 0.035838 -0.062680 0.008339 0.054342 10.743817 11.191655 -3.998844 -3.210516 8.779648 3.588039 12.260149 0.000000 105 O 5.834717 6.170844 15.917439 -0.559936 40.827785 0.55977187E+03 0.13582362E+05 9.384650 7.302700 0.282613 2.152507 0.995477 27.312509 71.941894 0.706569 0.357262 -1.141274 -0.003370 0.018746 -0.020221 0.027779 -0.023248 0.031152 0.005245 -0.095615 0.078105 -0.075933 0.035143 0.040790 10.953109 7.428447 -0.756714 0.494055 11.186002 -6.423052 14.244879 -0.000001 106 O 4.198047 7.459127 15.147073 -0.579923 34.414432 0.49176986E+03 0.11584072E+05 8.369099 6.811039 0.254017 2.125443 0.997285 27.751479 72.675036 0.735039 0.353750 -1.140947 0.029400 0.004934 0.003719 0.030042 -0.014489 0.014113 0.056068 0.067373 -0.050648 -0.080619 0.035138 0.045481 9.534444 16.255079 1.034960 0.407485 6.431144 -0.319725 5.917108 0.000001 107 O 5.244516 10.349706 11.248291 -0.581402 30.929592 0.48327493E+03 0.11287855E+05 7.664112 6.721887 0.906735 2.329907 0.998796 27.544608 70.867446 0.747945 0.350606 -1.148219 0.027426 0.009871 0.000387 0.029151 -0.024360 0.021294 0.066474 0.021017 -0.097178 -0.091039 0.033393 0.057646 8.188347 11.761690 -0.391542 2.156905 6.395843 -1.208483 6.407507 -0.000001 108 O 7.340557 10.849702 10.839714 -0.588979 36.867373 0.54805363E+03 0.13232167E+05 8.738356 7.176752 0.500943 2.202101 0.998323 27.957099 73.534959 0.719837 0.352423 -1.144801 -0.025310 -0.028248 0.012604 0.039968 0.031961 -0.037081 -0.015346 -0.041109 0.005000 -0.053228 -0.003909 0.057137 10.015957 8.431244 2.172138 -2.131654 10.004063 -5.385205 11.612565 -0.000000 109 O 1.471296 8.143506 12.946119 -0.594881 33.308845 0.46485725E+03 0.10741362E+05 8.087876 6.563892 1.005507 2.373048 0.999157 27.190439 69.340855 0.762662 0.347564 -1.151940 -0.013202 0.000727 0.038084 0.040313 0.042506 -0.065098 0.029446 -0.060771 0.092363 -0.105132 0.036557 0.068575 9.038111 10.177004 0.627377 -4.690791 5.716779 -1.899428 11.220549 -0.000001 110 O 1.025233 7.268114 14.920609 -0.578918 39.409519 0.54404453E+03 0.13107603E+05 9.160318 7.159739 0.274564 2.137659 0.996828 27.672959 72.643958 0.719492 0.353339 -1.144380 -0.002490 0.006762 -0.029282 0.030155 0.000749 0.044924 -0.025924 -0.052073 0.035839 -0.062680 0.008339 0.054342 10.743814 11.191648 -3.998842 3.210511 8.779647 -3.588036 12.260146 -0.000000 111 O 6.222089 10.975787 7.794639 -0.559936 40.827781 0.55977191E+03 0.13582363E+05 9.384649 7.302700 0.282613 2.152507 0.995477 27.312510 71.941897 0.706569 0.357262 -1.141274 0.003370 -0.018746 -0.020221 0.027779 -0.023248 -0.031152 -0.005245 -0.095615 0.078105 -0.075933 0.035143 0.040790 10.953108 7.428447 -0.756713 -0.494052 11.186001 6.423050 14.244875 -0.000001 112 O 7.858760 9.687503 7.024273 -0.579923 34.414428 0.49177000E+03 0.11584076E+05 8.369098 6.811040 0.254018 2.125444 0.997285 27.751473 72.675012 0.735039 0.353750 -1.140947 -0.029400 -0.004934 0.003719 0.030042 -0.014490 -0.014113 -0.056068 0.067373 -0.050649 -0.080619 0.035138 0.045481 9.534443 16.255075 1.034959 -0.407485 6.431146 0.319724 5.917108 0.000001 113 O 6.812291 6.796924 3.125491 -0.581402 30.929605 0.48327538E+03 0.11287868E+05 7.664115 6.721890 0.906735 2.329907 0.998796 27.544607 70.867445 0.747945 0.350606 -1.148219 -0.027426 -0.009871 0.000387 0.029151 -0.024360 -0.021294 -0.066474 0.021017 -0.097178 -0.091039 0.033393 0.057646 8.188350 11.761694 -0.391544 -2.156904 6.395847 1.208483 6.407508 -0.000001 114 O 4.716250 6.296929 2.716914 -0.588979 36.867355 0.54805323E+03 0.13232156E+05 8.738353 7.176749 0.500944 2.202101 0.998323 27.957098 73.534954 0.719837 0.352423 -1.144801 0.025310 0.028248 0.012604 0.039968 0.031961 0.037081 0.015346 -0.041109 0.005000 -0.053228 -0.003909 0.057137 10.015954 8.431237 2.172136 2.131652 10.004060 5.385205 11.612563 -0.000000 115 O 1.138611 9.003124 4.823319 -0.594881 33.308858 0.46485743E+03 0.10741367E+05 8.087878 6.563893 1.005507 2.373048 0.999157 27.190441 69.340862 0.762661 0.347564 -1.151940 0.013202 -0.000727 0.038084 0.040313 0.042506 0.065098 -0.029446 -0.060771 0.092363 -0.105132 0.036557 0.068575 9.038114 10.177011 0.627379 4.690793 5.716781 1.899430 11.220549 -0.000001 116 O 1.584674 9.878517 6.797809 -0.578918 39.409528 0.54404456E+03 0.13107604E+05 9.160320 7.159739 0.274564 2.137659 0.996828 27.672959 72.643957 0.719492 0.353339 -1.144380 0.002490 -0.006762 -0.029282 0.030155 0.000749 -0.044924 0.025924 -0.052073 0.035839 -0.062680 0.008339 0.054342 10.743817 11.191655 -3.998843 -3.210516 8.779648 3.588038 12.260148 -0.000000 117 N 5.650582 3.323017 5.817549 -0.096884 18.686015 0.25961604E+03 0.53035830E+04 5.890182 5.148988 0.079466 2.142592 0.998648 22.396049 57.786392 0.782933 0.382951 -1.099404 -0.132142 -0.079550 0.065888 0.167722 -0.015740 0.032331 -0.003051 -0.014977 -0.140988 -0.060757 0.014684 0.046073 6.265814 5.879529 -1.515670 -0.043406 7.430188 -1.280780 5.487725 0.000001 118 N 7.815254 2.392527 13.940349 -0.096884 18.686024 0.25961603E+03 0.53035826E+04 5.890184 5.148988 0.079466 2.142592 0.998648 22.396049 57.786392 0.782933 0.382951 -1.099404 0.132142 0.079550 0.065888 0.167722 -0.015740 -0.032331 0.003051 -0.014977 -0.140988 -0.060757 0.014684 0.046073 6.265817 5.879531 -1.515673 0.043406 7.430194 1.280783 5.487724 0.000001 119 N 2.387289 8.108070 10.428051 -0.096884 18.686015 0.25961605E+03 0.53035830E+04 5.890182 5.148988 0.079466 2.142592 0.998648 22.396049 57.786391 0.782933 0.382951 -1.099404 0.132142 0.079550 -0.065888 0.167722 -0.015740 0.032331 -0.003051 -0.014977 -0.140988 -0.060757 0.014684 0.046073 6.265814 5.879529 -1.515671 -0.043406 7.430188 -1.280780 5.487725 0.000001 120 N 0.222617 9.038560 2.305251 -0.096884 18.686025 0.25961604E+03 0.53035831E+04 5.890184 5.148988 0.079466 2.142592 0.998648 22.396051 57.786400 0.782933 0.382951 -1.099404 -0.132142 -0.079550 -0.065888 0.167722 -0.015740 -0.032331 0.003051 -0.014977 -0.140988 -0.060757 0.014684 0.046073 6.265817 5.879532 -1.515673 0.043405 7.430194 1.280783 5.487725 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000024 The total net atomic charge of the unit cell is -0.000004 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= 43938 The rms potential error without charges in kcal/mol is= 5.23960 The rms potential error with partial charges in kcal/mol is= 0.54981 The RRMSE value at monopole order= 0.10493 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53655 The RRMSE value at monopole order with cloud penetration is= 0.10240 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36319 The RRMSE value at dipole order= 0.06932 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35389 The RRMSE value at dipole order with cloud penetration= 0.06754 ****************************************************** 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.