156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.951700 0.000000 0.000000 }, { -5.661987 15.548580 0.000000 }, { -5.661987 -6.141476 14.284279 }] Zn 0.881938 4.140423 2.938705 0.914994 Zn 3.911028 3.875778 3.979886 0.953923 Zn -5.230062 8.342765 9.319778 0.914994 Zn 5.692548 7.281714 9.151652 0.953938 Zn 1.745788 5.266681 11.345574 0.914994 Zn -1.283302 5.531326 10.304393 0.953923 Zn 7.857788 1.064339 4.964501 0.914994 Zn -3.064822 2.125390 5.132627 0.953938 H 5.608237 7.153001 1.658405 0.146650 H 1.331195 0.665829 0.519948 0.140351 H -0.795427 4.096951 7.902063 0.139714 H -2.082982 4.472069 2.219777 0.101495 H 10.390089 3.786180 0.531375 0.143973 H 7.961360 -3.462730 12.581593 0.158149 H 0.954709 3.370069 0.012856 0.086320 H 1.556288 6.010237 0.244261 0.375795 H 5.441990 1.644982 1.869812 0.395528 H 3.995339 10.708887 7.057862 0.146650 H -5.679319 9.192428 13.467218 0.140351 H -3.552697 3.765821 7.399257 0.139714 H -2.265142 9.134230 9.299066 0.101493 H -0.786513 10.414426 10.596078 0.143977 H 1.642216 -3.519172 12.495887 0.158147 H 0.359154 -4.822155 11.183162 0.086320 H -5.904412 11.556666 8.666272 0.375795 H 4.161586 8.339077 12.034505 0.395529 H -2.980511 2.254103 12.625874 0.146647 H 1.296531 8.741275 13.764331 0.140351 H 3.423153 5.310153 6.382216 0.139714 H 4.710708 4.935035 12.064502 0.101495 H -7.762363 5.620924 13.752904 0.143973 H -5.333634 12.869834 1.702686 0.158149 H 7.335004 12.178511 -0.012856 0.086320 H 1.071438 3.396867 14.040018 0.375796 H -2.814264 7.762122 12.414467 0.395528 H -1.367613 -1.301783 7.226417 0.146647 H 8.307045 0.214676 0.817061 0.140351 H 6.180423 5.641283 6.885022 0.139713 H 4.892868 0.272874 4.985213 0.101493 H 3.414239 -1.007322 3.688201 0.143976 H 0.985510 12.926276 1.788392 0.158147 H 7.930559 -1.319321 3.101117 0.086320 H 8.532138 -2.149562 5.618007 0.375796 H -1.533860 1.068027 2.249774 0.395529 C 3.376300 5.699243 1.835530 0.645340 C 3.764370 6.774397 0.889911 -0.155099 C 5.004008 7.416695 0.972759 -0.211534 C -2.739520 1.031572 14.145721 0.311124 C 2.960935 1.958795 2.105503 0.612554 C 3.289358 1.032370 0.958475 -0.157119 C 2.219510 0.512103 0.215693 -0.222410 C 4.566732 0.760505 0.545659 0.303606 C -0.645475 3.444876 5.400886 0.618048 C 0.403921 4.123134 6.260799 -0.153648 C 1.720629 4.441725 5.776562 0.307739 C 0.066369 4.363690 7.603522 -0.234090 C -1.739504 4.079642 1.425571 0.109803 C 11.328681 3.683955 0.432814 -0.201147 C 6.221630 -3.007017 13.575779 0.198350 C 7.579324 -3.120346 13.380084 -0.177663 C 0.013144 3.431947 0.125702 0.136803 C -7.724424 9.971949 8.323449 0.645343 C -8.112494 11.265349 7.709225 -0.155099 C 4.599568 11.442935 7.086431 -0.211534 C -1.608604 -3.180930 7.749221 0.311124 C -7.309059 8.246503 11.653115 0.612566 C -7.637482 8.934337 12.957269 -0.157122 C -6.567634 9.411224 13.728621 -0.222401 C -8.914856 9.206203 13.370085 0.303619 C -3.702649 5.806059 8.986240 0.618048 C -4.752045 5.283970 8.023480 -0.153648 C -6.068753 5.854672 7.922061 0.307740 C -4.414493 4.145445 7.272126 -0.234091 C -2.608620 9.708853 9.973284 0.109804 C -1.725105 10.464595 10.728922 -0.201144 C 3.381946 -4.252518 11.684540 0.198337 C 2.024252 -4.117499 11.865951 -0.177667 C -4.361268 10.647195 11.081744 0.136805 C -0.748574 3.707861 12.448749 0.645340 C -1.136644 2.632707 13.394368 -0.155107 C -2.376282 1.990409 13.311520 -0.211499 C 5.367246 8.375532 0.138558 0.311157 C -0.333209 7.448309 12.178776 0.612554 C -0.661632 8.374734 13.325804 -0.157119 C 0.408216 8.895001 14.068586 -0.222410 C -1.939006 8.646599 13.738620 0.303606 C 3.273201 5.962228 8.883393 0.618048 C 2.223805 5.283970 8.023480 -0.153650 C 0.907097 4.965379 8.507717 0.307745 C 2.561357 5.043414 6.680757 -0.234084 C 4.367230 5.327462 12.858708 0.109803 C -8.700955 5.723149 13.851465 -0.201146 C -3.593904 12.414121 0.708500 0.198350 C -4.951598 12.527450 0.904195 -0.177663 C 2.614582 5.975157 14.158577 0.136803 C 10.352150 -0.564845 5.960830 0.645344 C 10.740220 -1.858245 6.575054 -0.155107 C -1.971842 -2.035831 7.197848 -0.211499 C 4.236330 12.588034 6.535058 0.311156 C 9.936785 1.160601 2.631164 0.612566 C 10.265208 0.472767 1.327010 -0.157122 C 9.195360 -0.004120 0.555658 -0.222401 C 11.542582 0.200901 0.914194 0.303619 C 6.330375 3.601045 5.298039 0.618048 C 7.379771 4.123134 6.260799 -0.153650 C 8.696479 3.552432 6.362218 0.307746 C 7.042219 5.261659 7.012153 -0.234084 C 5.236346 -0.301749 4.310995 0.109804 C 4.352831 -1.057491 3.555357 -0.201144 C -0.754220 13.659622 2.599739 0.198337 C 0.603474 13.524603 2.418328 -0.177667 C 6.988994 -1.240091 3.202535 0.136805 N -0.394085 3.919404 1.295584 -0.231985 N 5.361520 -3.643849 12.500173 -0.091972 N -3.954039 9.764979 10.171835 -0.231984 N 4.242056 -3.515912 12.694439 -0.091805 N 3.021811 5.487700 12.988695 -0.231985 N -2.733794 13.050953 1.784106 -0.091972 N 6.581765 -0.357875 4.112444 -0.231984 N -1.614330 12.923016 1.589840 -0.091804 O 2.281153 5.150866 1.696972 -0.609518 O 4.181791 5.392451 2.715441 -0.548101 O -3.973878 0.462343 13.947170 -0.528080 O 1.814450 2.290613 2.335480 -0.525206 O 4.000439 2.388700 2.758294 -0.599000 O 5.672335 1.183615 1.207022 -0.498957 O 2.109334 4.196723 4.530973 -0.579971 O -0.473410 3.292669 4.178152 -0.558217 O -1.670374 3.049244 6.013681 -0.516664 O -6.629277 9.882639 8.881965 -0.609519 O 5.421785 9.042408 8.257742 -0.548102 O -0.374246 -3.223360 8.350590 -0.528080 O -6.162574 8.166290 11.257440 -0.525208 O -8.348563 7.816599 11.000323 -0.599026 O -10.020459 8.765741 12.720150 -0.498958 O -6.457458 6.902206 8.639132 -0.579972 O -3.874714 6.869249 9.609034 -0.558217 O -2.677750 5.086823 9.107656 -0.516662 O 0.346573 4.256238 12.587307 -0.609518 O -1.554065 4.014653 11.568838 -0.548102 O 6.601604 8.944761 0.337109 -0.528082 O 0.813276 7.116491 11.948799 -0.525206 O -1.372713 7.018404 11.525985 -0.599000 O -3.044609 8.223489 13.077257 -0.498957 O 0.518392 5.210381 9.753306 -0.579971 O 3.101136 6.114435 10.106127 -0.558217 O 4.298100 6.357860 8.270598 -0.516664 O 9.257003 -0.475535 5.402314 -0.609518 O -2.794059 0.364696 6.026537 -0.548103 O 3.001972 12.630464 5.933689 -0.528082 O 8.790300 1.240814 3.026839 -0.525208 O 10.976289 1.590505 3.283956 -0.599026 O 12.648185 0.641363 1.564129 -0.498958 O 9.085184 2.504898 5.645147 -0.579972 O 6.502440 2.537855 4.675245 -0.558217 O 5.305476 4.320281 5.176623 -0.516662 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 0.881938 4.140423 2.938705 0.914994 93.203951 0.16308542E+04 0.50250111E+05 17.008638 13.356963 0.365157 1.979902 0.997943 45.347148 122.667614 0.484566 0.410234 -1.134285 0.029089 -0.003964 0.037467 0.047599 -0.012661 -0.062607 0.041112 -0.165485 -0.220535 -0.126312 -0.005425 0.131737 21.458609 22.175733 4.034214 0.648684 13.806529 -0.222667 28.393566 -0.000002 2 Zn 3.911028 3.875778 3.979886 0.953923 86.070447 0.15768885E+04 0.48145751E+05 16.107411 13.110421 0.073237 1.912872 0.997929 44.111586 118.504000 0.490779 0.408755 -1.136124 0.014354 0.020882 -0.005128 0.025854 0.012377 -0.035079 0.023241 -0.004740 -0.001963 -0.048849 0.012585 0.036264 19.661582 21.693999 -1.664912 2.575480 15.375651 2.649081 21.915098 -0.000002 3 Zn -5.230062 8.342765 9.319778 0.914994 93.203901 0.16308537E+04 0.50250092E+05 17.008630 13.356960 0.365159 1.979902 0.997943 45.347145 122.667595 0.484566 0.410234 -1.134285 -0.029089 -0.035986 -0.011158 0.047599 -0.052515 -0.036360 -0.041753 0.027249 0.357668 -0.126312 -0.005425 0.131737 21.458595 22.175706 -0.997526 3.962392 26.279376 5.139988 15.920704 -0.000002 4 Zn 5.692548 7.281714 9.151652 0.953938 86.068324 0.15768388E+04 0.48143813E+05 16.107107 13.110177 0.073306 1.912897 0.997928 44.111021 118.501627 0.490786 0.408753 -1.136126 -0.014351 0.012961 -0.017135 0.025837 -0.037106 -0.002491 0.014784 0.014953 0.057221 -0.048856 0.012587 0.036269 19.661205 21.693526 3.023592 -0.512233 18.971927 4.195395 18.318161 -0.000002 5 Zn 1.745788 5.266681 11.345574 0.914994 93.203932 0.16308538E+04 0.50250095E+05 17.008635 13.356961 0.365157 1.979902 0.997943 45.347144 122.667596 0.484566 0.410234 -1.134285 -0.029089 0.003964 -0.037467 0.047599 -0.012661 -0.062607 0.041112 -0.165485 -0.220535 -0.126312 -0.005425 0.131737 21.458606 22.175731 4.034215 0.648683 13.806527 -0.222666 28.393559 -0.000002 6 Zn -1.283302 5.531326 10.304393 0.953923 86.070415 0.15768878E+04 0.48145724E+05 16.107407 13.110418 0.073237 1.912872 0.997929 44.111578 118.503971 0.490779 0.408755 -1.136124 -0.014354 -0.020882 0.005128 0.025854 0.012377 -0.035079 0.023241 -0.004740 -0.001963 -0.048849 0.012585 0.036264 19.661578 21.693987 -1.664912 2.575478 15.375650 2.649080 21.915097 -0.000002 7 Zn 7.857788 1.064339 4.964501 0.914994 93.203895 0.16308536E+04 0.50250087E+05 17.008629 13.356959 0.365159 1.979902 0.997943 45.347145 122.667591 0.484566 0.410234 -1.134285 0.029089 0.035986 0.011158 0.047599 -0.052515 -0.036360 -0.041753 0.027249 0.357668 -0.126312 -0.005425 0.131737 21.458594 22.175707 -0.997529 3.962393 26.279371 5.139987 15.920703 -0.000002 8 Zn -3.064822 2.125390 5.132627 0.953938 86.068292 0.15768381E+04 0.48143785E+05 16.107102 13.110173 0.073306 1.912897 0.997928 44.111014 118.501597 0.490786 0.408753 -1.136126 0.014351 -0.012961 0.017135 0.025837 -0.037106 -0.002491 0.014784 0.014953 0.057221 -0.048856 0.012587 0.036269 19.661199 21.693513 3.023590 -0.512234 18.971926 4.195393 18.318158 -0.000002 9 H 5.608237 7.153001 1.658405 0.146650 1.178726 0.87605759E+01 0.86786932E+02 1.762968 1.670685 -1.102370 2.376416 0.997168 3.260615 8.769766 0.517484 1.194780 -0.731119 0.025369 -0.007384 0.025335 0.036605 0.000594 0.011387 -0.002649 0.016186 -0.000815 -0.010603 -0.005575 0.016177 1.786260 1.727224 -0.077371 0.321497 1.684997 -0.371778 1.946559 0.000004 10 H 1.331195 0.665829 0.519948 0.140351 1.011757 0.73346469E+01 0.71796227E+02 1.778829 1.668269 -1.392139 2.230858 0.992964 3.804473 11.308499 0.439744 1.422932 -0.677524 -0.033244 0.001163 0.009848 0.034691 0.003513 0.002496 0.003204 0.016292 0.000669 -0.009719 -0.000080 0.009799 1.860018 2.456991 -0.200228 -0.268573 1.565553 0.175799 1.557511 -0.000000 11 H -0.795427 4.096951 7.902063 0.139714 1.152991 0.83409712E+01 0.83003928E+02 1.828821 1.693505 -1.401104 2.221155 0.994206 3.652219 10.400062 0.477349 1.289400 -0.705381 -0.031208 -0.016564 0.012592 0.037508 0.008045 -0.004934 -0.006807 0.006444 0.012622 -0.011446 -0.002074 0.013520 1.921553 2.404417 0.200147 -0.259232 1.514465 0.123137 1.845777 -0.000000 12 H -2.082982 4.472069 2.219777 0.101495 1.278909 0.94011899E+01 0.94034733E+02 1.809189 1.691503 -0.920080 2.441332 0.998335 3.282599 8.642412 0.536546 1.141285 -0.745487 -0.026840 0.020349 0.040901 0.052985 -0.006298 -0.007406 0.015355 0.021653 0.001867 -0.021734 0.001195 0.020538 1.850165 1.627003 -0.124627 -0.253460 1.648984 0.384401 2.274507 0.000003 13 H 10.390089 3.786180 0.531375 0.143973 1.278915 0.98128364E+01 0.10025928E+03 1.871335 1.777338 -1.313283 2.266077 0.995840 3.443709 9.483942 0.496591 1.207194 -0.727399 -0.036433 0.009424 0.015373 0.040650 -0.011933 -0.021479 0.004475 0.012798 -0.005506 -0.020587 -0.008398 0.028985 1.904911 2.553403 -0.062533 0.010292 1.570784 0.056697 1.590547 0.000001 14 H 7.961360 -3.462730 12.581593 0.158149 1.121525 0.82201568E+01 0.80386568E+02 1.734123 1.645656 -0.877188 2.493926 0.999305 3.125710 8.434466 0.506960 1.235461 -0.722866 0.019932 -0.013862 -0.030550 0.039022 -0.003461 -0.011215 0.005631 0.016760 0.018147 -0.013065 -0.005262 0.018327 1.744372 1.680309 -0.101839 -0.285953 1.498770 0.254084 2.054038 0.000000 15 H 0.954709 3.370069 0.012856 0.086320 1.352998 0.99213129E+01 0.10218430E+03 1.983222 1.811261 -1.003817 2.391592 0.996682 3.655663 10.283851 0.479586 1.240008 -0.718736 0.048906 -0.005416 -0.011782 0.050596 -0.001317 -0.008709 0.008212 0.033172 0.009129 -0.020996 0.000679 0.020318 2.102576 3.036207 0.024153 0.027846 1.678082 0.042696 1.593440 -0.000000 16 H 1.556288 6.010237 0.244261 0.375795 0.534127 0.31844793E+01 0.25495640E+02 1.189662 1.117152 -1.448829 2.315713 0.996959 2.628878 7.244043 0.520548 1.469662 -0.667000 -0.009784 -0.014710 0.008834 0.019752 0.011626 0.000221 0.000217 0.013209 -0.029787 -0.009936 -0.008403 0.018339 1.239201 1.114579 0.210588 -0.075991 1.395221 -0.318662 1.207803 0.000001 17 H 5.441990 1.644982 1.869812 0.395528 0.466835 0.28009976E+01 0.21845215E+02 1.122471 1.078622 -1.257259 2.433036 0.999480 2.446241 6.781711 0.504203 1.557604 -0.653535 0.005587 0.012135 0.017505 0.022020 0.007443 0.012470 0.007279 0.007705 -0.001445 -0.011082 -0.008125 0.019208 1.150278 1.072071 -0.065184 -0.039687 1.106877 0.239138 1.271887 -0.000001 18 H 3.995339 10.708887 7.057862 0.146650 1.178727 0.87605758E+01 0.86786928E+02 1.762968 1.670685 -1.102368 2.376416 0.997168 3.260616 8.769768 0.517484 1.194779 -0.731119 -0.025369 -0.026191 -0.003224 0.036605 0.010227 0.005044 0.000967 0.007777 -0.026042 -0.010603 -0.005574 0.016177 1.786260 1.727225 0.325916 0.055908 2.175564 -0.160860 1.455991 0.000004 19 H -5.679319 9.192428 13.467218 0.140351 1.011760 0.73346726E+01 0.71796579E+02 1.778835 1.668275 -1.392144 2.230856 0.992964 3.804484 11.308559 0.439741 1.422937 -0.677523 0.033244 -0.008588 -0.004958 0.034692 0.000905 0.004214 0.005282 0.011461 -0.013826 -0.009719 -0.000080 0.009799 1.860025 2.457001 -0.167648 -0.290031 1.431186 0.118028 1.691888 -0.000000 20 H -3.552697 3.765821 7.399257 0.139714 1.152995 0.83410042E+01 0.83004330E+02 1.828824 1.693508 -1.401107 2.221153 0.994206 3.652225 10.400080 0.477350 1.289399 -0.705381 0.031208 -0.018111 0.010244 0.037508 -0.007711 0.005442 -0.001224 -0.006541 -0.026335 -0.011446 -0.002074 0.013520 1.921556 2.404421 -0.317209 0.081480 1.704725 0.204938 1.655522 -0.000000 21 H -2.265142 9.134230 9.299066 0.101493 1.278928 0.94013534E+01 0.94036772E+02 1.809205 1.691517 -0.920079 2.441330 0.998335 3.282624 8.642495 0.536544 1.141284 -0.745487 0.026839 -0.029539 -0.034851 0.052985 -0.004318 -0.008711 0.014831 0.022870 0.005526 -0.021733 0.001194 0.020539 1.850182 1.627017 -0.183628 -0.214611 1.897960 0.491448 2.025569 0.000003 22 H -0.786513 10.414426 10.596078 0.143977 1.278845 0.98121384E+01 0.10025029E+03 1.871263 1.777272 -1.313216 2.266111 0.995842 3.443613 9.483568 0.496602 1.207189 -0.727400 0.036434 -0.010399 -0.014728 0.040651 -0.015017 -0.019445 0.004402 0.012970 -0.004999 -0.020584 -0.008399 0.028982 1.904838 2.553292 0.034155 -0.053377 1.546264 0.046176 1.614958 0.000001 23 H 1.642216 -3.519172 12.495887 0.158147 1.121568 0.82205656E+01 0.80391680E+02 1.734178 1.645705 -0.877219 2.493911 0.999305 3.125772 8.434731 0.506948 1.235474 -0.722863 -0.019933 0.022590 0.024801 0.039022 -0.008938 -0.007611 0.010207 0.006115 -0.013784 -0.013065 -0.005264 0.018329 1.744428 1.680361 -0.222488 -0.206516 1.783069 0.376311 1.769854 0.000000 24 H 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0.48105256E+03 0.11480244E+05 10.770127 7.169164 0.051662 1.998758 0.999382 28.734402 80.469482 0.640578 0.400660 -1.085660 0.058298 0.023855 0.013060 0.064329 0.013102 -0.003298 0.012997 0.012791 -0.041485 -0.024111 0.002068 0.022044 14.906442 11.794604 5.892137 -2.029322 18.464293 -9.915191 14.460429 0.000003 47 C 5.004008 7.416695 0.972759 -0.211534 39.314995 0.44389658E+03 0.10522137E+05 10.064817 7.061591 -0.165389 1.910591 0.999274 30.501866 88.920951 0.613380 0.421264 -1.057932 -0.031673 -0.029929 0.018160 0.047209 -0.008671 0.018317 0.035506 0.043583 -0.022056 -0.053062 0.017863 0.035199 12.853315 11.332761 5.693457 -1.915259 15.805443 -7.349094 11.421741 0.000008 48 C -2.739520 1.031572 14.145721 0.311124 30.636218 0.32534048E+03 0.71162605E+04 8.699740 6.158410 -0.044506 2.008690 0.999502 24.389754 67.701928 0.640563 0.437150 -1.051021 -0.089232 -0.033206 -0.026087 0.098720 0.026143 0.016075 0.005574 0.057751 -0.068950 -0.027770 -0.026421 0.054191 10.969033 10.012103 4.409866 -0.841428 12.907991 -5.960809 9.987005 0.000004 49 C 2.960935 1.958795 2.105503 0.612554 23.905428 0.24866278E+03 0.51447441E+04 7.660752 5.607130 0.016090 2.064300 0.999637 22.223815 62.306467 0.624384 0.474135 -1.018058 -0.001230 0.033896 0.044811 0.056201 0.032700 -0.003850 -0.080432 -0.057261 0.030921 -0.074127 -0.028753 0.102879 9.387505 10.280344 -1.696957 -0.466026 8.610188 4.592751 9.271984 -0.000002 50 C 3.289358 1.032370 0.958475 -0.157119 42.793323 0.51341048E+03 0.12518183E+05 10.554088 7.519977 -0.047532 1.964619 0.999232 29.567603 85.124284 0.608177 0.413047 -1.071860 -0.046598 -0.016906 -0.025858 0.055909 0.020937 0.021461 -0.003784 -0.013464 0.013149 -0.034487 0.008246 0.026241 13.390044 14.043986 -1.483863 -0.900329 11.735478 7.582652 14.390668 -0.000004 51 C 2.219510 0.512103 0.215693 -0.222410 38.943814 0.50491344E+03 0.12405507E+05 10.121822 7.624235 -0.285401 1.869281 0.998495 31.696706 95.209149 0.577433 0.431725 -1.047619 0.020287 0.022889 0.034344 0.045989 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9.520904 1.581597 1.473033 6.019305 2.164221 7.349963 -0.000003 136 O -6.457458 6.902206 8.639132 -0.579972 50.321552 0.61332513E+03 0.15223572E+05 10.810927 7.556110 -0.039165 2.018754 0.998315 28.461023 75.789849 0.706876 0.349090 -1.148050 0.033599 -0.083829 -0.056644 0.106606 -0.016671 -0.015113 0.034607 -0.043558 -0.021468 -0.031274 -0.022874 0.054148 14.804275 12.015594 -4.197602 -2.800347 19.501382 9.408679 12.895848 -0.000002 137 O -3.874714 6.869249 9.609034 -0.558217 40.437769 0.52780542E+03 0.12618424E+05 9.345200 7.088186 0.403645 2.183644 0.997548 27.347693 71.476891 0.717707 0.356967 -1.141638 -0.022499 -0.038365 0.025047 0.051043 -0.005219 -0.051264 -0.002973 -0.090562 0.040610 -0.080415 0.038812 0.041603 11.510810 9.521875 -3.450566 0.122007 15.943784 5.424778 9.066770 -0.000003 138 O -2.677750 5.086823 9.107656 -0.516662 37.392959 0.45959654E+03 0.10584249E+05 8.822578 6.524923 0.450435 2.227795 0.996574 25.908908 65.852584 0.765627 0.347380 -1.152678 -0.033557 -0.010729 -0.001558 0.035265 -0.030195 -0.004165 -0.024300 0.048032 0.002932 -0.050163 0.010598 0.039565 10.908552 16.599978 -3.388277 4.164137 7.534452 0.417190 8.591227 -0.000001 139 O 0.346573 4.256238 12.587307 -0.609518 41.702666 0.58003223E+03 0.14212300E+05 9.622568 7.467659 0.129714 2.081846 0.996949 28.283760 75.084116 0.693339 0.360536 -1.137659 -0.050023 0.004029 -0.001193 0.050199 0.010424 -0.018859 0.047097 0.001484 -0.039479 -0.058543 0.013701 0.044842 11.899649 14.306017 6.655544 -1.573511 12.593273 -3.475106 8.799657 0.000000 140 O -1.554065 4.014653 11.568838 -0.548102 31.537831 0.43712603E+03 0.99494757E+04 7.793246 6.334568 0.494654 2.221274 0.998805 26.354547 66.770812 0.781725 0.344238 -1.154361 0.019368 -0.008350 0.014176 0.025413 -0.050984 0.014914 0.010993 -0.025403 0.099521 -0.072379 0.035625 0.036754 9.095335 6.893004 -1.048499 2.565282 8.832981 -4.876734 11.560018 -0.000001 141 O 6.601604 8.944761 0.337109 -0.528082 24.302814 0.33766923E+03 0.72678518E+04 6.590202 5.539799 0.274715 2.157047 0.998839 25.735349 65.218447 0.834956 0.340822 -1.147294 -0.105352 -0.047409 -0.013718 0.116340 0.116791 -0.026244 -0.056456 0.030497 -0.180390 -0.106487 -0.056099 0.162586 7.281993 8.498831 3.520281 -0.436739 8.050786 -1.797406 5.296363 0.000015 142 O 0.813276 7.116491 11.948799 -0.525206 36.503358 0.50387356E+03 0.11951340E+05 8.826424 7.029684 0.110536 2.102167 0.995938 27.007854 71.162174 0.702150 0.367774 -1.128985 -0.010332 0.015454 -0.012665 0.022494 -0.020995 -0.036363 -0.057077 -0.004118 -0.051369 -0.081645 0.025153 0.056492 10.500022 14.537589 -4.123992 -2.492937 9.104533 2.857559 7.857944 -0.000003 143 O -1.372713 7.018404 11.525985 -0.599000 39.696102 0.60454128E+03 0.14914845E+05 9.154028 7.527121 0.217998 2.113490 0.997251 28.046418 73.864657 0.706399 0.351450 -1.148937 0.022044 0.002118 0.023956 0.032623 0.041188 0.026125 -0.005353 0.021332 -0.023963 -0.049278 -0.002712 0.051989 10.734338 10.209832 0.885823 2.813001 10.658751 5.128973 11.334432 -0.000005 144 O -3.044609 8.223489 13.077257 -0.498957 25.508167 0.37444484E+03 0.82763267E+04 6.897678 5.961421 0.211487 2.165779 0.995745 25.262534 65.028107 0.778598 0.355912 -1.134122 0.071083 0.036712 0.049773 0.094222 0.034926 0.082174 0.091294 0.034481 0.113713 -0.102259 -0.048062 0.150321 7.630087 9.520941 0.728554 2.034842 5.571722 1.971787 7.797597 -0.000003 145 O 0.518392 5.210381 9.753306 -0.579971 50.321386 0.61332298E+03 0.15223503E+05 10.810895 7.556090 -0.039163 2.018755 0.998315 28.460983 75.789672 0.706878 0.349089 -1.148051 0.033601 -0.018927 -0.099387 0.106607 -0.007298 -0.021284 0.012010 0.008994 0.136202 -0.031273 -0.022875 0.054148 14.804226 12.015562 -0.914637 -4.962359 7.098152 4.075941 25.298964 -0.000002 146 O 3.101136 6.114435 10.106127 -0.558217 40.437740 0.52780500E+03 0.12618412E+05 9.345194 7.088182 0.403648 2.183645 0.997548 27.347684 71.476857 0.717707 0.356967 -1.141638 -0.022499 0.038164 -0.025352 0.051043 -0.045034 -0.025043 -0.011108 -0.071641 0.097376 -0.080415 0.038812 0.041603 11.510801 9.521868 1.475012 -3.121794 6.202713 1.236639 18.807821 -0.000003 147 O 4.298100 6.357860 8.270598 -0.516664 37.393221 0.45960026E+03 0.10584358E+05 8.822626 6.524955 0.450385 2.227776 0.996574 25.909001 65.852936 0.765624 0.347381 -1.152677 -0.033556 0.002807 -0.010471 0.035264 0.008101 -0.029384 -0.007470 0.008892 -0.114494 -0.050162 0.010597 0.039566 10.908615 16.600077 5.163897 -1.467987 8.123629 0.670496 8.002139 -0.000001 148 O 9.257003 -0.475535 5.402314 -0.609518 41.702635 0.58003208E+03 0.14212296E+05 9.622562 7.467658 0.129718 2.081847 0.996949 28.283754 75.084090 0.693339 0.360536 -1.137659 0.050023 0.002687 -0.003230 0.050199 -0.021443 0.002128 0.025508 0.051698 0.111161 -0.058543 0.013701 0.044842 11.899636 14.306000 -4.074412 5.492838 11.913517 -3.767356 9.479392 0.000000 149 O -2.794059 0.364696 6.026537 -0.548103 31.537731 0.43712463E+03 0.99494345E+04 7.793225 6.334554 0.494666 2.221278 0.998805 26.354534 66.770717 0.781727 0.344237 -1.154362 -0.019362 -0.016314 0.002067 0.025403 0.033843 -0.040952 0.021004 -0.048705 0.029626 -0.072383 0.035626 0.036757 9.095305 6.892988 2.770826 0.050009 14.673730 -2.365491 5.719197 -0.000001 150 O 3.001972 12.630464 5.933689 -0.528082 24.302772 0.33766871E+03 0.72678373E+04 6.590192 5.539793 0.274717 2.157048 0.998839 25.735341 65.218399 0.834957 0.340822 -1.147294 0.105352 -0.006123 0.048973 0.116339 -0.070241 0.096929 -0.066036 0.052778 -0.113546 -0.106487 -0.056099 0.162586 7.281979 8.498814 -1.791679 3.061522 7.030524 -2.236050 6.316600 0.000015 151 O 8.790300 1.240814 3.026839 -0.525208 36.503350 0.50387346E+03 0.11951336E+05 8.826419 7.029680 0.110550 2.102172 0.995938 27.007845 71.162117 0.702151 0.367774 -1.128986 0.010330 0.017740 -0.009194 0.022493 -0.025113 -0.033650 -0.049334 -0.022125 -0.105392 -0.081644 0.025152 0.056492 10.500015 14.537594 -0.661300 -4.773327 5.978586 1.513565 10.983865 -0.000003 152 O 10.976289 1.590505 3.283956 -0.599026 39.697559 0.60456789E+03 0.14915679E+05 9.154278 7.527308 0.217913 2.113455 0.997251 28.046952 73.866723 0.706387 0.351452 -1.148934 -0.022038 -0.021174 -0.011423 0.032627 0.007729 0.048157 -0.004171 0.018556 -0.032343 -0.049287 -0.002698 0.051985 10.734656 10.210092 2.234445 1.924936 7.506934 3.773916 14.486942 -0.000005 153 O 12.648185 0.641363 1.564129 -0.498958 25.508086 0.37444367E+03 0.82762921E+04 6.897656 5.961406 0.211497 2.165783 0.995745 25.262502 65.027933 0.778600 0.355912 -1.134123 -0.071083 -0.031224 -0.053386 0.094222 0.061697 0.064543 0.089695 0.038201 0.124868 -0.102260 -0.048061 0.150322 7.630057 9.520904 1.581597 1.473033 6.019305 2.164221 7.349963 -0.000003 154 O 9.085184 2.504898 5.645147 -0.579972 50.321569 0.61332535E+03 0.15223579E+05 10.810929 7.556111 -0.039163 2.018754 0.998315 28.461027 75.789857 0.706876 0.349090 -1.148050 -0.033599 0.083829 0.056644 0.106606 -0.016671 -0.015113 0.034607 -0.043558 -0.021468 -0.031274 -0.022874 0.054148 14.804279 12.015595 -4.197603 -2.800347 19.501388 9.408683 12.895853 -0.000002 155 O 6.502440 2.537855 4.675245 -0.558217 40.437769 0.52780541E+03 0.12618424E+05 9.345200 7.088186 0.403645 2.183644 0.997548 27.347692 71.476890 0.717707 0.356967 -1.141638 0.022499 0.038365 -0.025047 0.051043 -0.005219 -0.051264 -0.002973 -0.090562 0.040610 -0.080415 0.038812 0.041603 11.510810 9.521876 -3.450566 0.122007 15.943784 5.424778 9.066770 -0.000003 156 O 5.305476 4.320281 5.176623 -0.516662 37.392986 0.45959690E+03 0.10584260E+05 8.822582 6.524926 0.450433 2.227794 0.996574 25.908918 65.852622 0.765627 0.347380 -1.152678 0.033557 0.010728 0.001558 0.035265 -0.030195 -0.004165 -0.024300 0.048032 0.002932 -0.050163 0.010598 0.039565 10.908558 16.599989 -3.388279 4.164139 7.534456 0.417191 8.591230 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000095 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= 273786 The rms potential error without charges in kcal/mol is= 5.34712 The rms potential error with partial charges in kcal/mol is= 1.59985 The RRMSE value at monopole order= 0.29920 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58959 The RRMSE value at monopole order with cloud penetration is= 0.29728 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48773 The RRMSE value at dipole order= 0.09121 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47646 The RRMSE value at dipole order with cloud penetration= 0.08911 ****************************************************** 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.