92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.249000 0.000000 0.000000 }, { -0.047909 7.418845 0.000000 }, { 0.000000 0.000000 23.930000 }] Zn 3.086368 3.137800 18.712303 0.899247 Zn 0.514177 0.571622 6.747303 0.899247 Zn 4.114723 4.281045 5.217697 0.899248 Zn 6.686914 6.847223 17.182697 0.899248 H 3.071954 3.730937 15.530570 0.166431 H 3.081763 5.242898 14.999324 0.157594 H 2.726173 4.517335 23.568657 0.122809 H 2.823685 3.112205 21.742798 0.088720 H 3.234566 6.164318 19.299545 0.101182 H 3.199582 0.244080 21.056007 0.132033 H 2.426699 0.602410 23.444221 0.118021 H 2.413632 6.779341 0.521674 0.116217 H 0.528591 -0.021515 3.565570 0.166431 H 0.470874 5.885370 3.034324 0.157595 H 0.826463 6.610933 11.603657 0.122809 H 0.776861 0.597217 9.777798 0.088720 H 0.318071 4.963949 7.334545 0.101182 H 0.400963 3.465342 9.091007 0.132033 H 1.173846 3.107012 11.479221 0.118021 H 1.139005 4.348927 12.486674 0.116218 H 4.129137 3.687908 8.399430 0.166432 H 4.119328 2.175947 8.930676 0.157595 H 4.474918 2.901510 0.361343 0.122808 H 4.377406 4.306640 2.187202 0.088720 H 3.966525 1.254527 4.630455 0.101182 H 4.001509 7.174765 2.873993 0.132033 H 4.774392 6.816435 0.485779 0.118021 H 4.787459 0.639504 23.408326 0.116217 H 6.720409 0.021515 20.364430 0.166432 H 6.730217 1.533475 20.895676 0.157595 H 6.374628 0.807912 12.326343 0.122808 H 6.424230 6.821628 14.152202 0.088720 H 6.883020 2.454896 16.595455 0.101182 H 6.800128 3.953503 14.838993 0.132033 H 6.027245 4.311833 12.450779 0.118020 H 6.062086 3.069918 11.443326 0.116218 C 4.328242 4.960240 16.633982 0.690565 C 3.075251 4.679807 15.813183 -0.513342 C 1.814937 4.972110 16.622735 0.688726 C 2.834716 4.883826 22.697605 -0.232215 C 2.893748 4.049206 21.601850 0.100152 C 3.133085 5.826761 20.180887 0.114275 C 3.083756 6.730376 21.225910 -0.207147 C 2.933085 6.264473 22.530813 0.179642 C 2.889988 7.213343 23.700751 -0.227328 C 6.473395 6.168028 4.668982 0.690566 C 0.477386 6.448460 3.848183 -0.513342 C 1.737700 6.156158 4.657735 0.688726 C 0.717920 6.244442 10.732605 -0.232216 C 0.658888 7.079062 9.636850 0.100151 C 0.419552 5.301507 8.215887 0.114275 C 0.468881 4.397891 9.260910 -0.207147 C 0.619551 4.863795 10.565813 0.179642 C 0.662649 3.914925 11.735751 -0.227329 C 2.872849 2.458605 7.296018 0.690565 C 4.125840 2.739038 8.116817 -0.513342 C 5.386154 2.446735 7.307265 0.688725 C 4.366375 2.535019 1.232395 -0.232215 C 4.307343 3.369639 2.328150 0.100152 C 4.068006 1.592084 3.749113 0.114274 C 4.117335 0.688469 2.704090 -0.207147 C 4.268006 1.154372 1.399187 0.179642 C 4.311103 0.205502 0.229249 -0.227330 C 0.727696 1.250817 19.261018 0.690565 C 6.723705 0.970385 20.081817 -0.513342 C 5.463391 1.262687 19.272265 0.688726 C 6.483171 1.174403 13.197395 -0.232215 C 6.542203 0.339783 14.293150 0.100152 C 6.781539 2.117338 15.714113 0.114274 C 6.732210 3.020954 14.669090 -0.207147 C 6.581540 2.555050 13.364187 0.179642 C 6.538442 3.503920 12.194249 -0.227329 N 3.044534 4.497304 20.347679 -0.206451 N 0.508103 6.630964 8.382679 -0.206451 N 4.156557 2.921541 3.582321 -0.206451 N 6.692988 0.787881 15.547321 -0.206451 O 4.506366 4.317768 17.703414 -0.580137 O 5.125816 5.829728 16.194388 -0.559565 O 1.642243 4.324445 17.702217 -0.590410 O 1.019973 5.831212 16.175005 -0.559019 O 6.295270 6.810500 5.738414 -0.580137 O 5.675821 5.298539 4.229388 -0.559565 O 1.910393 6.803823 5.737217 -0.590410 O 2.532664 5.297055 4.210005 -0.559019 O 2.694725 3.101077 6.226586 -0.580137 O 2.075275 1.589117 7.735612 -0.559565 O 5.558848 3.094400 6.227782 -0.590409 O 6.181118 1.587633 7.754995 -0.559018 O 0.905821 0.608345 18.191586 -0.580137 O 1.525270 2.120306 19.700612 -0.559565 O 5.290698 0.615022 18.192782 -0.590410 O 4.668427 2.121790 19.719995 -0.559018 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 3.086368 3.137800 18.712303 0.899247 90.827120 0.18777832E+04 0.59902353E+05 16.804778 14.445235 0.317662 1.959665 0.996761 46.283651 127.171881 0.460758 0.416711 -1.130453 0.001870 -0.044005 -0.033488 0.055330 0.000764 -0.001187 0.002437 0.075117 -0.007723 -0.036456 -0.002430 0.038886 18.935939 20.565267 -0.046276 -0.084947 21.010403 -3.617562 15.232146 0.000011 2 Zn 0.514177 0.571622 6.747303 0.899247 90.827098 0.18777826E+04 0.59902329E+05 16.804775 14.445233 0.317662 1.959665 0.996761 46.283647 127.171864 0.460758 0.416711 -1.130453 -0.001870 0.044005 -0.033488 0.055330 0.000764 0.001187 -0.002437 0.075117 -0.007724 -0.036456 -0.002430 0.038886 18.935935 20.565260 -0.046280 0.084949 21.010398 3.617559 15.232148 0.000011 3 Zn 4.114723 4.281045 5.217697 0.899248 90.827108 0.18777829E+04 0.59902340E+05 16.804776 14.445234 0.317662 1.959665 0.996761 46.283649 127.171872 0.460758 0.416711 -1.130453 -0.001870 0.044005 0.033488 0.055329 0.000764 -0.001187 0.002436 0.075117 -0.007724 -0.036456 -0.002430 0.038886 18.935937 20.565267 -0.046279 -0.084946 21.010402 -3.617562 15.232142 0.000011 4 Zn 6.686914 6.847223 17.182697 0.899248 90.827061 0.18777817E+04 0.59902291E+05 16.804770 14.445229 0.317662 1.959665 0.996761 46.283637 127.171828 0.460758 0.416711 -1.130453 0.001870 -0.044005 0.033488 0.055329 0.000764 0.001187 -0.002437 0.075116 -0.007725 -0.036456 -0.002430 0.038886 18.935930 20.565256 -0.046282 0.084948 21.010393 3.617559 15.232142 0.000011 5 H 3.071954 3.730937 15.530570 0.166431 1.105770 0.88854034E+01 0.89329643E+02 1.770995 1.746386 -0.954794 2.438054 0.999029 3.369203 9.468718 0.473318 1.287166 -0.709644 0.000546 -0.022192 -0.007145 0.023320 -0.000424 -0.000669 0.003577 -0.018071 -0.011242 -0.007292 -0.004460 0.011753 1.772112 1.592213 0.005369 0.010656 2.169805 0.255187 1.554319 -0.000003 6 H 3.081763 5.242898 14.999324 0.157594 1.140483 0.90649174E+01 0.91129827E+02 1.763577 1.728118 -1.215966 2.309880 0.997280 3.401885 9.403900 0.493169 1.235418 -0.720591 0.000642 0.018434 -0.012876 0.022494 -0.000377 -0.001527 -0.003972 -0.009244 0.006513 -0.006145 -0.000778 0.006923 1.758589 1.611506 0.008891 0.018388 1.653056 -0.301756 2.011206 -0.000006 7 H 2.726173 4.517335 23.568657 0.122809 1.206173 0.88722741E+01 0.88767208E+02 1.822339 1.704568 -1.078976 2.366353 0.997003 3.490794 9.644949 0.498498 1.228075 -0.721246 -0.004905 -0.011165 0.030558 0.032901 0.004336 -0.002074 0.001641 -0.020397 0.028081 -0.015983 0.006007 0.009976 1.872547 1.400434 -0.001240 -0.034633 1.774045 -0.371310 2.443163 -0.000002 8 H 2.823685 3.112205 21.742798 0.088720 1.238911 0.87890592E+01 0.88592362E+02 1.919477 1.739381 -1.170953 2.313676 0.994865 3.774963 10.809854 0.470732 1.290858 -0.705359 -0.004324 -0.046025 0.006572 0.046693 -0.000233 -0.004728 -0.006399 -0.033842 0.018288 -0.020854 0.003259 0.017595 2.015678 1.476111 0.081398 0.032528 2.891085 -0.080679 1.679839 0.000002 9 H 3.234566 6.164318 19.299545 0.101182 1.018246 0.73847413E+01 0.72003057E+02 1.750753 1.647502 -1.196420 2.313760 0.994402 3.747865 10.915709 0.455767 1.378312 -0.686799 0.003908 0.022321 -0.046680 0.051890 0.000490 -0.001551 -0.006118 -0.022127 0.043979 -0.018468 0.000996 0.017472 1.797135 1.424053 0.049336 -0.112766 1.601483 -0.254763 2.365871 -0.000000 10 H 3.199582 0.244080 21.056007 0.132033 0.954080 0.68906090E+01 0.66307175E+02 1.699428 1.609548 -1.296400 2.271643 0.994238 3.730657 10.942044 0.451462 1.409878 -0.680087 0.001475 0.033536 -0.007254 0.034344 0.001164 -0.001232 0.004123 -0.022357 0.025249 -0.015537 0.003656 0.011881 1.738480 1.391881 0.059808 -0.009583 2.270044 -0.201555 1.553516 0.000004 11 H 2.426699 0.602410 23.444221 0.118021 1.128804 0.88598076E+01 0.88251339E+02 1.732073 1.692021 -0.702985 2.532764 0.999536 3.380941 9.197676 0.507447 1.211765 -0.726612 -0.009452 0.024133 -0.011054 0.028177 -0.003240 0.004606 -0.004357 -0.001446 -0.013867 -0.007695 -0.000930 0.008625 1.738685 1.632697 -0.306861 0.144847 1.991381 -0.136582 1.591976 0.000002 12 H 2.413632 6.779341 0.521674 0.116217 1.067332 0.81795842E+01 0.80298551E+02 1.696533 1.646179 -0.725781 2.522705 0.999327 3.440100 9.456631 0.502198 1.242379 -0.718193 -0.008188 -0.015843 0.022788 0.028937 0.004596 -0.002157 -0.004127 0.003814 0.005062 -0.006566 -0.000749 0.007314 1.716074 1.564246 0.167240 -0.278189 1.561114 -0.194600 2.022863 0.000003 13 H 0.528591 -0.021515 3.565570 0.166431 1.105769 0.88853950E+01 0.89329541E+02 1.770994 1.746385 -0.954794 2.438055 0.999029 3.369201 9.468713 0.473318 1.287167 -0.709644 -0.000546 0.022192 -0.007145 0.023320 -0.000424 0.000669 -0.003577 -0.018071 -0.011242 -0.007292 -0.004460 0.011753 1.772112 1.592212 0.005369 -0.010656 2.169804 -0.255187 1.554319 -0.000003 14 H 0.470874 5.885370 3.034324 0.157595 1.140480 0.90648902E+01 0.91129482E+02 1.763574 1.728115 -1.215964 2.309881 0.997280 3.401881 9.403884 0.493169 1.235418 -0.720591 -0.000642 -0.018434 -0.012876 0.022494 -0.000377 0.001527 0.003972 -0.009244 0.006513 -0.006145 -0.000778 0.006923 1.758586 1.611503 0.008891 -0.018388 1.653053 0.301755 2.011203 -0.000006 15 H 0.826463 6.610933 11.603657 0.122809 1.206173 0.88722811E+01 0.88767307E+02 1.822340 1.704569 -1.078976 2.366353 0.997003 3.490796 9.644960 0.498498 1.228076 -0.721245 0.004905 0.011166 0.030558 0.032901 0.004336 0.002074 -0.001641 -0.020397 0.028081 -0.015983 0.006007 0.009976 1.872549 1.400435 -0.001240 0.034633 1.774046 0.371310 2.443166 -0.000002 16 H 0.776861 0.597217 9.777798 0.088720 1.238910 0.87890483E+01 0.88592233E+02 1.919476 1.739380 -1.170953 2.313676 0.994865 3.774963 10.809856 0.470732 1.290858 -0.705359 0.004324 0.046025 0.006572 0.046693 -0.000233 0.004728 0.006399 -0.033842 0.018287 -0.020854 0.003259 0.017595 2.015678 1.476111 0.081399 -0.032528 2.891083 0.080679 1.679839 0.000002 17 H 0.318071 4.963949 7.334545 0.101182 1.018246 0.73847432E+01 0.72003080E+02 1.750753 1.647502 -1.196419 2.313760 0.994402 3.747865 10.915709 0.455767 1.378312 -0.686799 -0.003908 -0.022321 -0.046680 0.051890 0.000490 0.001551 0.006118 -0.022127 0.043979 -0.018468 0.000996 0.017472 1.797135 1.424053 0.049337 0.112766 1.601483 0.254763 2.365870 -0.000000 18 H 0.400963 3.465342 9.091007 0.132033 0.954081 0.68906136E+01 0.66307229E+02 1.699429 1.609548 -1.296401 2.271642 0.994238 3.730658 10.942047 0.451462 1.409878 -0.680087 -0.001475 -0.033536 -0.007254 0.034344 0.001164 0.001232 -0.004123 -0.022357 0.025249 -0.015537 0.003656 0.011881 1.738481 1.391881 0.059808 0.009584 2.270045 0.201555 1.553516 0.000004 19 H 1.173846 3.107012 11.479221 0.118021 1.128804 0.88598124E+01 0.88251403E+02 1.732074 1.692022 -0.702985 2.532764 0.999536 3.380942 9.197681 0.507447 1.211765 -0.726612 0.009452 -0.024133 -0.011054 0.028176 -0.003240 -0.004606 0.004357 -0.001446 -0.013867 -0.007695 -0.000930 0.008625 1.738685 1.632697 -0.306861 -0.144847 1.991383 0.136582 1.591976 0.000002 20 H 1.139005 4.348927 12.486674 0.116218 1.067331 0.81795757E+01 0.80298451E+02 1.696533 1.646178 -0.725780 2.522706 0.999327 3.440099 9.456629 0.502199 1.242380 -0.718193 0.008188 0.015843 0.022788 0.028937 0.004596 0.002157 0.004127 0.003814 0.005062 -0.006566 -0.000748 0.007314 1.716073 1.564245 0.167240 0.278189 1.561114 0.194600 2.022862 0.000003 21 H 4.129137 3.687908 8.399430 0.166432 1.105769 0.88853993E+01 0.89329596E+02 1.770995 1.746386 -0.954794 2.438054 0.999029 3.369202 9.468717 0.473318 1.287166 -0.709644 -0.000546 0.022192 0.007145 0.023320 -0.000424 -0.000669 0.003577 -0.018071 -0.011242 -0.007292 -0.004460 0.011753 1.772112 1.592213 0.005369 0.010656 2.169804 0.255187 1.554319 -0.000003 22 H 4.119328 2.175947 8.930676 0.157595 1.140481 0.90648989E+01 0.91129602E+02 1.763575 1.728116 -1.215965 2.309881 0.997280 3.401882 9.403892 0.493169 1.235419 -0.720591 -0.000642 -0.018434 0.012876 0.022494 -0.000377 -0.001527 -0.003972 -0.009244 0.006513 -0.006145 -0.000778 0.006923 1.758588 1.611505 0.008891 0.018388 1.653055 -0.301756 2.011204 -0.000006 23 H 4.474918 2.901510 0.361343 0.122808 1.206175 0.88722949E+01 0.88767469E+02 1.822341 1.704570 -1.078977 2.366352 0.997003 3.490798 9.644963 0.498498 1.228075 -0.721246 0.004905 0.011165 -0.030558 0.032901 0.004336 -0.002074 0.001641 -0.020397 0.028081 -0.015983 0.006007 0.009976 1.872550 1.400436 -0.001240 -0.034633 1.774047 -0.371311 2.443167 -0.000002 24 H 4.377406 4.306640 2.187202 0.088720 1.238913 0.87890684E+01 0.88592476E+02 1.919478 1.739382 -1.170954 2.313675 0.994865 3.774965 10.809860 0.470732 1.290857 -0.705359 0.004324 0.046025 -0.006572 0.046693 -0.000233 -0.004728 -0.006399 -0.033842 0.018288 -0.020854 0.003259 0.017595 2.015679 1.476112 0.081398 0.032528 2.891086 -0.080679 1.679840 0.000002 25 H 3.966525 1.254527 4.630455 0.101182 1.018246 0.73847461E+01 0.72003111E+02 1.750753 1.647502 -1.196420 2.313760 0.994402 3.747866 10.915710 0.455767 1.378312 -0.686799 -0.003908 -0.022321 0.046680 0.051890 0.000490 -0.001551 -0.006118 -0.022127 0.043979 -0.018468 0.000996 0.017472 1.797135 1.424053 0.049337 -0.112766 1.601483 -0.254763 2.365871 -0.000000 26 H 4.001509 7.174765 2.873993 0.132033 0.954080 0.68906078E+01 0.66307161E+02 1.699428 1.609548 -1.296400 2.271643 0.994238 3.730657 10.942044 0.451462 1.409878 -0.680087 -0.001475 -0.033536 0.007254 0.034344 0.001164 -0.001232 0.004123 -0.022357 0.025249 -0.015537 0.003656 0.011881 1.738480 1.391881 0.059808 -0.009583 2.270044 -0.201555 1.553515 0.000004 27 H 4.774392 6.816435 0.485779 0.118021 1.128803 0.88598002E+01 0.88251246E+02 1.732072 1.692020 -0.702985 2.532764 0.999536 3.380940 9.197672 0.507447 1.211765 -0.726612 0.009452 -0.024133 0.011054 0.028177 -0.003240 0.004606 -0.004357 -0.001446 -0.013867 -0.007695 -0.000930 0.008625 1.738684 1.632696 -0.306861 0.144847 1.991380 -0.136582 1.591975 0.000002 28 H 4.787459 0.639504 23.408326 0.116217 1.067332 0.81795861E+01 0.80298572E+02 1.696533 1.646179 -0.725781 2.522705 0.999327 3.440101 9.456633 0.502199 1.242379 -0.718193 0.008188 0.015843 -0.022788 0.028937 0.004596 -0.002157 -0.004127 0.003814 0.005062 -0.006566 -0.000748 0.007314 1.716074 1.564245 0.167240 -0.278189 1.561114 -0.194600 2.022863 0.000003 29 H 6.720409 0.021515 20.364430 0.166432 1.105769 0.88853936E+01 0.89329526E+02 1.770994 1.746385 -0.954794 2.438055 0.999029 3.369201 9.468714 0.473318 1.287166 -0.709644 0.000546 -0.022192 0.007145 0.023320 -0.000424 0.000669 -0.003577 -0.018071 -0.011242 -0.007292 -0.004460 0.011753 1.772111 1.592212 0.005369 -0.010656 2.169804 -0.255186 1.554319 -0.000003 30 H 6.730217 1.533475 20.895676 0.157595 1.140481 0.90648960E+01 0.91129553E+02 1.763574 1.728115 -1.215965 2.309881 0.997280 3.401882 9.403887 0.493169 1.235417 -0.720591 0.000642 0.018434 0.012876 0.022494 -0.000377 0.001527 0.003972 -0.009244 0.006513 -0.006145 -0.000778 0.006923 1.758587 1.611503 0.008891 -0.018388 1.653053 0.301755 2.011203 -0.000005 31 H 6.374628 0.807912 12.326343 0.122808 1.206175 0.88722990E+01 0.88767534E+02 1.822343 1.704571 -1.078978 2.366352 0.997003 3.490799 9.644972 0.498497 1.228077 -0.721245 -0.004905 -0.011165 -0.030558 0.032901 0.004336 0.002074 -0.001641 -0.020397 0.028081 -0.015983 0.006007 0.009976 1.872552 1.400437 -0.001240 0.034633 1.774049 0.371311 2.443170 -0.000002 32 H 6.424230 6.821628 14.152202 0.088720 1.238912 0.87890603E+01 0.88592381E+02 1.919478 1.739381 -1.170954 2.313675 0.994865 3.774965 10.809862 0.470732 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10.085458 4.874624 0.276713 0.307628 11.150879 -0.838637 14.230871 0.000012 71 C 6.581540 2.555050 13.364187 0.179642 31.476427 0.37916958E+03 0.85551636E+04 8.738670 6.526643 -0.038677 2.010305 0.999106 25.069612 69.026539 0.644368 0.421286 -1.068483 0.004641 0.020212 -0.027005 0.034049 0.003118 -0.007551 -0.024511 0.007802 0.014231 -0.026085 -0.000717 0.026802 10.312639 4.475541 0.702273 -0.196312 12.095758 -3.016288 14.366619 0.000013 72 C 6.538442 3.503920 12.194249 -0.227329 29.185951 0.42763457E+03 0.10021643E+05 8.252432 6.820941 -0.020108 1.980388 0.998943 29.472159 84.851511 0.640609 0.407988 -1.068658 0.089171 -0.001089 0.005114 0.089324 0.020236 -0.019982 0.008819 0.009928 -0.014371 -0.032708 0.005128 0.027580 9.376395 7.373966 1.164867 -1.631880 8.911736 -3.537779 11.843483 0.000008 73 N 3.044534 4.497304 20.347679 -0.206451 35.786037 0.49760430E+03 0.11884489E+05 9.089326 7.253623 -0.168227 1.989130 0.996806 27.174603 74.245001 0.646774 0.396513 -1.096879 -0.009603 0.091518 0.113937 0.146456 0.005988 0.001160 -0.069250 0.028161 -0.109645 -0.088530 0.031829 0.056701 10.163881 5.060772 0.506630 -0.466478 13.206681 0.061131 12.224188 -0.000003 74 N 0.508103 6.630964 8.382679 -0.206451 35.786039 0.49760420E+03 0.11884486E+05 9.089325 7.253622 -0.168227 1.989130 0.996806 27.174603 74.244999 0.646774 0.396513 -1.096879 0.009603 -0.091518 0.113937 0.146456 0.005988 -0.001160 0.069250 0.028161 -0.109645 -0.088530 0.031829 0.056701 10.163881 5.060771 0.506629 0.466476 13.206678 -0.061130 12.224192 -0.000003 75 N 4.156557 2.921541 3.582321 -0.206451 35.786045 0.49760443E+03 0.11884493E+05 9.089327 7.253624 -0.168227 1.989130 0.996806 27.174607 74.245013 0.646774 0.396513 -1.096879 0.009603 -0.091518 -0.113937 0.146456 0.005988 0.001160 -0.069250 0.028161 -0.109645 -0.088530 0.031829 0.056701 10.163882 5.060772 0.506630 -0.466478 13.206683 0.061131 12.224190 -0.000003 76 N 6.692988 0.787881 15.547321 -0.206451 35.786042 0.49760425E+03 0.11884488E+05 9.089326 7.253622 -0.168227 1.989130 0.996806 27.174604 74.245000 0.646774 0.396513 -1.096879 -0.009603 0.091518 -0.113937 0.146456 0.005988 -0.001160 0.069250 0.028161 -0.109645 -0.088530 0.031829 0.056701 10.163881 5.060771 0.506629 0.466476 13.206679 -0.061130 12.224193 -0.000003 77 O 4.506366 4.317768 17.703414 -0.580137 35.195092 0.58114816E+03 0.14254355E+05 8.490576 7.484651 0.311851 2.141387 0.997072 28.246781 75.160084 0.690809 0.361483 -1.136285 0.002598 0.006575 0.000477 0.007086 -0.054057 -0.035694 -0.034334 -0.069135 0.101038 -0.098447 0.036904 0.061544 8.984759 7.484704 0.635106 -1.036064 8.941487 -3.797014 10.528088 -0.000007 78 O 5.125816 5.829728 16.194388 -0.559565 40.959170 0.55357873E+03 0.13381538E+05 9.448982 7.260044 0.445672 2.200460 0.996798 27.423586 71.865795 0.709658 0.357051 -1.142573 -0.008278 0.003603 0.024999 0.026579 0.021883 -0.050953 0.022906 -0.015922 -0.152995 -0.085963 0.034523 0.051439 11.125429 13.930715 6.951584 -1.920259 12.406582 -1.619822 7.038990 -0.000004 79 O 1.642243 4.324445 17.702217 -0.590410 35.375945 0.59255651E+03 0.14596212E+05 8.500440 7.545446 0.349909 2.148982 0.997348 28.442757 75.694121 0.690120 0.360306 -1.137896 -0.002325 0.007219 0.001466 0.007724 0.054557 0.035073 -0.037507 -0.069788 0.102778 -0.099863 0.034710 0.065154 8.961039 7.506441 -0.638978 1.069994 8.833882 -3.679899 10.542794 -0.000007 80 O 1.019973 5.831212 16.175005 -0.559019 39.418558 0.54053120E+03 0.12997600E+05 9.209920 7.178093 0.470135 2.206681 0.996907 27.450012 71.911129 0.712582 0.357461 -1.141442 0.008726 0.002270 0.028961 0.030332 -0.017148 0.052696 0.027733 -0.013219 -0.163313 -0.090133 0.041410 0.048722 10.736883 13.486616 -6.562369 1.698563 11.835025 -1.317425 6.889008 -0.000003 81 O 6.295270 6.810500 5.738414 -0.580137 35.195093 0.58114833E+03 0.14254360E+05 8.490577 7.484652 0.311851 2.141387 0.997072 28.246784 75.160095 0.690809 0.361483 -1.136285 -0.002598 -0.006575 0.000477 0.007086 -0.054057 0.035694 0.034334 -0.069135 0.101037 -0.098447 0.036904 0.061544 8.984759 7.484705 0.635103 1.036061 8.941487 3.797013 10.528084 -0.000007 82 O 5.675821 5.298539 4.229388 -0.559565 40.959173 0.55357903E+03 0.13381547E+05 9.448983 7.260046 0.445671 2.200460 0.996798 27.423587 71.865798 0.709658 0.357051 -1.142573 0.008278 -0.003603 0.024999 0.026579 0.021883 0.050953 -0.022906 -0.015922 -0.152995 -0.085963 0.034523 0.051439 11.125429 13.930713 6.951584 1.920256 12.406584 1.619820 7.038989 -0.000004 83 O 1.910393 6.803823 5.737217 -0.590410 35.375958 0.59255668E+03 0.14596217E+05 8.500443 7.545448 0.349908 2.148982 0.997348 28.442761 75.694141 0.690119 0.360306 -1.137896 0.002324 -0.007219 0.001466 0.007724 0.054557 -0.035073 0.037507 -0.069788 0.102778 -0.099863 0.034710 0.065154 8.961042 7.506444 -0.638980 -1.069998 8.833885 3.679901 10.542798 -0.000007 84 O 2.532664 5.297055 4.210005 -0.559019 39.418570 0.54053143E+03 0.12997607E+05 9.209923 7.178095 0.470135 2.206681 0.996907 27.450010 71.911126 0.712582 0.357461 -1.141442 -0.008726 -0.002270 0.028961 0.030332 -0.017148 -0.052696 -0.027733 -0.013219 -0.163313 -0.090133 0.041410 0.048722 10.736887 13.486620 -6.562373 -1.698562 11.835033 1.317425 6.889009 -0.000003 85 O 2.694725 3.101077 6.226586 -0.580137 35.195090 0.58114810E+03 0.14254353E+05 8.490576 7.484650 0.311851 2.141388 0.997072 28.246781 75.160081 0.690809 0.361483 -1.136285 -0.002598 -0.006575 -0.000477 0.007086 -0.054057 -0.035694 -0.034334 -0.069135 0.101038 -0.098447 0.036904 0.061544 8.984759 7.484703 0.635106 -1.036064 8.941486 -3.797014 10.528087 -0.000006 86 O 2.075275 1.589117 7.735612 -0.559565 40.959166 0.55357864E+03 0.13381535E+05 9.448982 7.260043 0.445672 2.200460 0.996798 27.423584 71.865788 0.709658 0.357051 -1.142573 0.008278 -0.003603 -0.024999 0.026579 0.021883 -0.050953 0.022906 -0.015922 -0.152994 -0.085963 0.034523 0.051439 11.125428 13.930714 6.951584 -1.920259 12.406581 -1.619822 7.038989 -0.000004 87 O 5.558848 3.094400 6.227782 -0.590409 35.375947 0.59255670E+03 0.14596217E+05 8.500440 7.545447 0.349909 2.148982 0.997348 28.442754 75.694108 0.690120 0.360306 -1.137896 0.002324 -0.007219 -0.001466 0.007724 0.054557 0.035073 -0.037507 -0.069788 0.102778 -0.099863 0.034709 0.065154 8.961039 7.506441 -0.638979 1.069996 8.833881 -3.679897 10.542795 -0.000007 88 O 6.181118 1.587633 7.754995 -0.559018 39.418547 0.54053107E+03 0.12997596E+05 9.209918 7.178092 0.470136 2.206682 0.996907 27.450009 71.911120 0.712582 0.357461 -1.141442 -0.008726 -0.002270 -0.028961 0.030332 -0.017148 0.052696 0.027733 -0.013219 -0.163312 -0.090133 0.041410 0.048722 10.736881 13.486614 -6.562367 1.698563 11.835022 -1.317424 6.889007 -0.000003 89 O 0.905821 0.608345 18.191586 -0.580137 35.195087 0.58114820E+03 0.14254356E+05 8.490575 7.484651 0.311851 2.141388 0.997072 28.246782 75.160086 0.690809 0.361483 -1.136285 0.002598 0.006575 -0.000477 0.007086 -0.054057 0.035694 0.034334 -0.069135 0.101038 -0.098447 0.036904 0.061544 8.984758 7.484704 0.635103 1.036061 8.941486 3.797013 10.528083 -0.000006 90 O 1.525270 2.120306 19.700612 -0.559565 40.959175 0.55357906E+03 0.13381548E+05 9.448983 7.260046 0.445672 2.200460 0.996798 27.423588 71.865801 0.709658 0.357051 -1.142573 -0.008278 0.003603 -0.024999 0.026579 0.021883 0.050953 -0.022906 -0.015922 -0.152995 -0.085963 0.034523 0.051439 11.125429 13.930714 6.951585 1.920256 12.406584 1.619821 7.038989 -0.000004 91 O 5.290698 0.615022 18.192782 -0.590410 35.375957 0.59255679E+03 0.14596220E+05 8.500442 7.545448 0.349909 2.148982 0.997348 28.442757 75.694122 0.690119 0.360306 -1.137896 -0.002324 0.007219 -0.001466 0.007724 0.054557 -0.035073 0.037507 -0.069788 0.102778 -0.099863 0.034710 0.065154 8.961041 7.506444 -0.638980 -1.069999 8.833882 3.679899 10.542799 -0.000007 92 O 4.668427 2.121790 19.719995 -0.559018 39.418544 0.54053108E+03 0.12997596E+05 9.209918 7.178092 0.470136 2.206682 0.996907 27.450004 71.911099 0.712582 0.357461 -1.141442 0.008726 0.002270 -0.028961 0.030332 -0.017148 -0.052696 -0.027733 -0.013219 -0.163313 -0.090133 0.041410 0.048722 10.736881 13.486613 -6.562368 -1.698561 11.835024 1.317423 6.889005 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000138 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 12086 The rms potential error without charges in kcal/mol is= 8.27330 The rms potential error with partial charges in kcal/mol is= 0.79810 The RRMSE value at monopole order= 0.09647 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77725 The RRMSE value at monopole order with cloud penetration is= 0.09395 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51114 The RRMSE value at dipole order= 0.06178 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48372 The RRMSE value at dipole order with cloud penetration= 0.05847 ****************************************************** 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.