56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.757700 0.000000 0.000000 }, { -1.789419 8.572939 0.000000 }, { 0.000000 0.000000 11.958000 }] Co 0.813407 1.000719 0.000000 0.687621 Co 6.154874 7.572220 5.979000 0.687869 Co -0.680600 7.671666 2.989500 0.688193 Co 7.648881 0.901273 8.968500 0.688333 H 4.023239 1.200211 3.539568 0.134755 H 6.083845 1.020180 2.272020 0.118664 H 3.966474 1.203641 10.821990 0.100306 H 2.945042 7.372728 9.518568 0.134749 H 0.884436 7.552759 8.251020 0.118662 H 3.001807 7.369298 4.842990 0.100284 H 6.615439 4.389345 2.439432 0.134755 H 7.212707 2.408996 3.706980 0.118674 H 6.600484 4.444212 7.115010 0.100322 H 0.352842 4.183594 8.418432 0.134747 H -0.244426 6.163943 9.685980 0.118654 H 0.367797 4.128727 1.136010 0.100272 C 2.865720 1.254821 1.826704 0.256471 C 4.058545 1.201412 2.548250 -0.160359 C 5.239515 1.095707 1.842728 -0.045471 C 5.226087 1.121855 0.443044 -0.080745 C 4.002871 1.179894 11.763085 0.086998 C 6.499633 1.074018 11.619110 0.594475 C 4.102561 7.318118 7.805704 0.256470 C 2.909736 7.371527 8.527250 -0.160333 C 1.728766 7.477232 7.821728 -0.045461 C 1.742194 7.451084 6.422044 -0.080800 C 2.965410 7.393045 5.784085 0.087014 C 0.468648 7.498921 5.640110 0.594500 C 6.325472 5.511285 4.152296 0.256472 C 6.621478 4.354539 3.430750 -0.160309 C 6.966255 3.220082 4.136272 -0.045466 C 6.937915 3.227883 5.535956 -0.080761 C 6.631167 4.413435 6.173915 0.087042 C 7.244961 1.990979 6.317890 0.594483 C 0.642809 3.061654 10.131296 0.256467 C 0.346803 4.218400 9.409750 -0.160380 C 0.002026 5.352857 10.115272 -0.045470 C 0.030366 5.345056 11.514956 -0.080771 C 0.337114 4.159504 0.194915 0.086981 C -0.276680 6.581960 0.338890 0.594462 S 1.243833 1.341065 2.520986 -0.383849 S 5.724448 7.231874 8.499986 -0.384021 S 5.909655 7.081333 3.458014 -0.383936 S 1.058626 1.491606 9.437014 -0.383935 N 2.848038 1.213242 0.477961 -0.271454 N 4.120243 7.359697 6.456961 -0.271513 N 6.362560 5.537090 5.501039 -0.271480 N 0.605721 3.035849 11.480039 -0.271488 O 7.547566 0.791711 0.265946 -0.527497 O 0.579469 7.225187 4.403414 -0.510132 O -0.579285 7.781228 6.244946 -0.527521 O 6.388812 1.347752 10.382414 -0.510202 O 7.735431 1.022837 5.713054 -0.527507 O 0.013923 6.529408 1.575586 -0.510178 O -0.767150 7.550102 11.692054 -0.527498 O 6.954358 2.043531 7.554586 -0.510163 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 Co 0.813407 1.000719 0.000000 0.687621 123.210259 0.23110807E+04 0.77428143E+05 20.438090 15.941864 0.758502 2.024581 0.998440 53.650750 149.649630 0.443331 0.412377 -1.136697 -0.072535 -0.089243 -0.000017 0.115003 -0.027338 -0.088726 0.072232 0.011499 -0.147359 -0.123497 -0.003377 0.126873 25.324498 29.821760 -4.283576 6.306192 28.033858 -5.125941 18.117876 2.819824 2 Co 6.154874 7.572220 5.979000 0.687869 123.202841 0.23109027E+04 0.77419821E+05 20.436606 15.940757 0.758258 2.024577 0.998439 53.644182 149.623566 0.443372 0.412351 -1.136727 0.072547 0.089249 -0.000025 0.115015 -0.027550 0.088660 -0.072308 0.011782 -0.145012 -0.122991 -0.004004 0.126994 25.322647 29.820206 -4.283091 -6.305480 28.031616 5.125087 18.116119 2.820788 3 Co -0.680600 7.671666 2.989500 0.688193 123.056623 0.30203448E+04 0.10757483E+06 19.142362 17.089533 0.489050 1.953199 0.998967 53.674487 151.502432 0.474260 0.362606 -1.180591 0.093785 -0.076230 -0.000012 0.120858 -0.063436 0.021186 0.026093 0.026692 -0.048193 -0.075727 0.002871 0.072856 21.245207 17.137442 2.710821 -1.910079 18.269149 -2.349949 28.329031 2.656600 4 Co 7.648881 0.901273 8.968500 0.688333 123.036435 0.30197326E+04 0.10754790E+06 19.140691 17.088132 0.488877 1.953198 0.998966 53.667981 151.481974 0.474265 0.362620 -1.180576 -0.093730 0.076198 0.000022 0.120795 -0.063528 -0.021198 -0.026082 0.026348 -0.048153 -0.075770 0.002865 0.072905 21.243273 17.136044 2.710565 1.909844 18.267557 2.349605 28.326216 2.657230 5 H 4.023239 1.200211 3.539568 0.134755 1.313787 0.10052182E+02 0.10440334E+03 1.991160 1.862890 -1.051649 2.385091 0.996568 3.596631 10.331046 0.455519 1.294630 -0.707413 -0.003275 -0.000796 0.038914 0.039060 -0.004148 -0.000090 0.000936 0.021270 0.044169 -0.018801 0.004047 0.014754 2.037179 1.676164 0.058412 -0.013281 1.586672 -0.069704 2.848701 0.000689 6 H 6.083845 1.020180 2.272020 0.118664 0.928368 0.65045509E+01 0.61512728E+02 1.653938 1.552981 -1.028463 2.395448 0.996633 3.612410 10.401642 0.465813 1.390421 -0.684492 0.039650 -0.007412 0.016921 0.043743 -0.001231 0.009593 -0.003828 0.022073 0.007917 -0.013339 -0.003419 0.016758 1.700987 2.095772 -0.008650 0.339791 1.355583 0.023004 1.651608 -0.000479 7 H 3.966474 1.203641 10.821990 0.100306 1.217172 0.91561722E+01 0.92997846E+02 1.875577 1.762473 -1.301617 2.256841 0.994397 3.727540 10.623441 0.474007 1.272220 -0.709786 -0.002754 0.005759 -0.045434 0.045881 -0.000492 0.001398 -0.001894 -0.000391 0.034092 -0.006212 -0.005481 0.011693 1.904169 1.689353 -0.009783 -0.006200 1.455798 0.034583 2.567356 0.000527 8 H 2.945042 7.372728 9.518568 0.134749 1.313446 0.10048936E+02 0.10436136E+03 1.990863 1.862631 -1.051476 2.385221 0.996570 3.596074 10.329086 0.455535 1.294688 -0.707404 0.003284 0.000788 0.038925 0.039071 -0.004152 0.000095 -0.000938 0.021273 0.044176 -0.018805 0.004049 0.014756 2.036867 1.675932 0.058398 0.013285 1.586470 0.069688 2.848200 0.000646 9 H 0.884436 7.552759 8.251020 0.118662 0.928308 0.65040596E+01 0.61507136E+02 1.653899 1.552949 -1.028467 2.395464 0.996633 3.612310 10.401393 0.465805 1.390468 -0.684484 -0.039655 0.007407 0.016928 0.043749 -0.001233 -0.009592 0.003831 0.022080 0.007923 -0.013344 -0.003416 0.016760 1.700946 2.095703 -0.008649 -0.339775 1.355561 -0.023004 1.651573 -0.000475 10 H 3.001807 7.369298 4.842990 0.100284 1.217032 0.91548456E+01 0.92980874E+02 1.875442 1.762355 -1.301561 2.256887 0.994398 3.727266 10.622412 0.474020 1.272234 -0.709785 0.002752 -0.005765 -0.045446 0.045893 -0.000491 -0.001395 0.001896 -0.000394 0.034114 -0.006215 -0.005485 0.011700 1.904029 1.689233 -0.009782 0.006196 1.455711 -0.034581 2.567143 0.000554 11 H 6.615439 4.389345 2.439432 0.134755 1.313362 0.10048132E+02 0.10435097E+03 1.990792 1.862568 -1.051460 2.385244 0.996571 3.595919 10.328557 0.455538 1.294703 -0.707401 0.000102 0.003377 -0.038929 0.039076 -0.008059 0.000937 0.000098 -0.016171 0.044175 -0.018803 0.004047 0.014756 2.036793 1.566794 0.035627 -0.065499 1.695498 -0.027243 2.848086 0.000648 12 H 7.212707 2.408996 3.706980 0.118674 0.928315 0.65041143E+01 0.61507776E+02 1.653903 1.552952 -1.028486 2.395455 0.996633 3.612317 10.401420 0.465806 1.390462 -0.684485 0.015354 -0.037303 -0.016928 0.043747 -0.005545 -0.005710 0.008606 -0.019247 0.007923 -0.013343 -0.003415 0.016758 1.700950 1.389922 -0.155967 -0.046907 2.061350 0.337310 1.651577 -0.000476 13 H 6.600484 4.444212 7.115010 0.100322 1.217021 0.91547659E+01 0.92980021E+02 1.875437 1.762351 -1.301618 2.256866 0.994398 3.727251 10.622426 0.474018 1.272239 -0.709783 -0.006203 0.001517 0.045446 0.045893 -0.000370 -0.002139 0.000978 0.000757 0.034112 -0.006216 -0.005483 0.011699 1.904024 1.469370 -0.055673 0.035118 1.675565 0.001000 2.567137 0.000544 14 H 0.352842 4.183594 8.418432 0.134747 1.313844 0.10052730E+02 0.10441044E+03 1.991211 1.862935 -1.051666 2.385072 0.996568 3.596742 10.331430 0.455516 1.294622 -0.707414 -0.000108 -0.003367 -0.038911 0.039057 -0.008057 -0.000934 -0.000105 -0.016178 0.044171 -0.018803 0.004048 0.014754 2.037232 1.567078 0.035637 0.065522 1.695838 0.027242 2.848779 0.000684 15 H -0.244426 6.163943 9.685980 0.118654 0.928349 0.65043917E+01 0.61510880E+02 1.653925 1.552970 -1.028452 2.395457 0.996633 3.612374 10.401528 0.465812 1.390434 -0.684490 -0.015357 0.037302 -0.016921 0.043745 -0.005545 0.005707 -0.008608 -0.019248 0.007916 -0.013340 -0.003419 0.016759 1.700973 1.389936 -0.155974 0.046908 2.061389 -0.337316 1.651593 -0.000483 16 H 0.367797 4.128727 1.136010 0.100272 1.217162 0.91560701E+01 0.92996481E+02 1.875570 1.762467 -1.301573 2.256860 0.994398 3.727521 10.623343 0.474007 1.272226 -0.709785 0.006204 -0.001518 0.045436 0.045883 -0.000373 0.002142 -0.000982 0.000749 0.034097 -0.006212 -0.005483 0.011695 1.904162 1.469458 -0.055680 -0.035120 1.675684 -0.000997 2.567343 0.000532 17 C 2.865720 1.254821 1.826704 0.256471 30.307703 0.40710575E+03 0.94563031E+04 8.783597 6.996363 -0.294647 1.916954 0.999497 26.456826 76.687478 0.584821 0.450888 -1.038709 -0.024251 0.015394 -0.023100 0.036861 -0.019247 -0.032102 -0.000180 -0.090388 -0.064999 -0.062665 0.002169 0.060495 9.880970 14.057036 0.289934 0.988778 4.885303 -0.167591 10.700570 -0.007721 18 C 4.058545 1.201412 2.548250 -0.160359 33.458426 0.44714597E+03 0.10585536E+05 8.953211 7.005470 0.230503 2.054053 0.999339 29.429558 84.873246 0.628617 0.411582 -1.067414 0.021449 -0.007095 -0.007523 0.023811 -0.008776 -0.008045 -0.001874 -0.048818 0.012386 -0.029997 0.006110 0.023886 9.961458 13.684545 0.368458 -0.131581 4.728905 -0.047320 11.470923 0.010271 19 C 5.239515 1.095707 1.842728 -0.045471 32.014325 0.43082606E+03 0.10132660E+05 8.905699 7.039222 0.028957 1.995075 0.999610 28.601670 82.958365 0.603818 0.431299 -1.052101 -0.024003 -0.010487 -0.009414 0.027834 0.005263 0.016445 -0.005723 -0.031037 -0.074641 -0.034617 0.005595 0.029023 9.905064 13.160634 0.027399 -1.591036 4.682836 0.149284 11.871723 -0.008871 20 C 5.226087 1.121855 0.443044 -0.080745 38.826167 0.44585162E+03 0.10439815E+05 9.829317 6.935465 0.162034 2.051864 0.999353 27.372125 75.926125 0.646564 0.404569 -1.083042 -0.019680 -0.001135 0.035215 0.040357 -0.006767 0.008207 -0.011836 -0.012612 -0.002382 -0.012237 -0.007341 0.019578 12.097755 18.660112 -0.044923 -3.306312 4.778562 0.106852 12.854591 0.018273 21 C 4.002871 1.179894 11.763085 0.086998 27.994627 0.33381791E+03 0.73763846E+04 8.094168 6.160603 0.158642 2.063617 0.999741 26.252090 74.145218 0.650136 0.426352 -1.053658 -0.047531 0.008626 0.040951 0.063329 0.004715 -0.007281 -0.008665 -0.124175 -0.024573 -0.059130 -0.008293 0.067423 9.271451 14.344668 -0.025409 -1.159855 4.195173 0.049007 9.274512 -0.007481 22 C 6.499633 1.074018 11.619110 0.594475 24.495002 0.24971802E+03 0.51742068E+04 7.780064 5.616572 -0.011155 2.054541 0.999543 22.349973 62.791905 0.624005 0.473723 -1.017855 0.049169 -0.001319 -0.032745 0.059089 0.019639 0.014540 0.019795 -0.155294 -0.102786 -0.067653 -0.032999 0.100653 9.298514 13.053619 -0.532679 -1.515342 4.317959 -0.671060 10.523965 0.002725 23 C 4.102561 7.318118 7.805704 0.256470 30.305904 0.40708005E+03 0.94555245E+04 8.783172 6.996090 -0.294629 1.916970 0.999497 26.455752 76.682771 0.584841 0.450881 -1.038716 0.024227 -0.015400 -0.023103 0.036849 -0.019231 0.032086 0.000164 -0.090404 -0.064817 -0.062644 0.002176 0.060468 9.880460 14.056335 0.289923 -0.988615 4.885119 0.167553 10.699927 -0.007697 24 C 2.909736 7.371527 8.527250 -0.160333 33.456121 0.44711320E+03 0.10584552E+05 8.952881 7.005279 0.230473 2.054072 0.999338 29.427832 84.867057 0.628617 0.411590 -1.067411 -0.021425 0.007063 -0.007497 0.023772 -0.008782 0.008070 0.001854 -0.048788 0.012346 -0.029989 0.006110 0.023879 9.961071 13.684122 0.368450 0.131651 4.728787 0.047308 11.470303 0.010242 25 C 1.728766 7.477232 7.821728 -0.045461 32.014877 0.43083805E+03 0.10133045E+05 8.905934 7.039423 0.028856 1.995044 0.999610 28.601963 82.960522 0.603794 0.431312 -1.052090 0.023988 0.010459 -0.009414 0.027811 0.005271 -0.016452 0.005721 -0.031016 -0.074588 -0.034610 0.005604 0.029006 9.905330 13.160947 0.027406 1.591094 4.682985 -0.149310 11.872059 -0.008788 26 C 1.742194 7.451084 6.422044 -0.080800 38.829342 0.44589086E+03 0.10440975E+05 9.829809 6.935743 0.162010 2.051838 0.999353 27.373538 75.931190 0.646554 0.404565 -1.083043 0.019684 0.001112 0.035222 0.040365 -0.006770 -0.008213 0.011838 -0.012519 -0.002320 -0.012217 -0.007349 0.019566 12.098446 18.661349 -0.044938 3.306636 4.778784 -0.106881 12.855206 0.018307 27 C 2.965410 7.393045 5.784085 0.087014 27.994289 0.33381334E+03 0.73762432E+04 8.094052 6.160525 0.158651 2.063616 0.999741 26.251842 74.143818 0.650147 0.426347 -1.053663 0.047529 -0.008650 0.040960 0.063337 0.004716 0.007282 0.008673 -0.124187 -0.024488 -0.059150 -0.008267 0.067417 9.271337 14.344615 -0.025399 1.159815 4.195138 -0.049016 9.274258 -0.007358 28 C 0.468648 7.498921 5.640110 0.594500 24.495907 0.24972692E+03 0.51744522E+04 7.780283 5.616687 -0.011227 2.054507 0.999543 22.350625 62.794690 0.623994 0.473725 -1.017851 -0.049189 0.001330 -0.032725 0.059096 0.019623 -0.014550 -0.019794 -0.155289 -0.102714 -0.067663 -0.032972 0.100635 9.298820 13.054032 -0.532706 1.515450 4.318072 0.671064 10.524355 0.002841 29 C 6.325472 5.511285 4.152296 0.256472 30.305640 0.40707686E+03 0.94554108E+04 8.783065 6.996027 -0.294550 1.916997 0.999497 26.455506 76.681342 0.584850 0.450877 -1.038721 -0.020021 0.020569 0.023102 0.036846 0.000455 0.006399 -0.031450 0.098261 -0.064812 -0.062658 0.002181 0.060477 9.880318 5.151970 -1.568620 -0.366019 13.789174 0.933498 10.699809 -0.007690 30 C 6.621478 4.354539 3.430750 -0.160309 33.454664 0.44709099E+03 0.10583878E+05 8.952611 7.005101 0.230497 2.054095 0.999338 29.426891 84.863308 0.628627 0.411589 -1.067413 0.011300 -0.019531 0.007496 0.023777 0.001712 -0.000168 -0.008280 0.051767 0.012308 -0.029997 0.006098 0.023899 9.960746 4.955141 -1.453459 -0.019412 13.457184 -0.138529 11.469915 0.010250 31 C 6.966255 3.220082 4.136272 -0.045466 32.014438 0.43083206E+03 0.10132847E+05 8.905791 7.039330 0.028928 1.995070 0.999610 28.601664 82.958847 0.603805 0.431306 -1.052096 0.005344 0.025623 0.009409 0.027814 0.011040 -0.008963 0.014930 0.024222 -0.074583 -0.034607 0.005593 0.029014 9.905150 5.025889 -1.670560 0.471239 12.817714 -1.526956 11.871849 -0.008803 32 C 6.937915 3.227883 5.535956 -0.080761 38.827392 0.44586860E+03 0.10440301E+05 9.829430 6.935536 0.162118 2.051882 0.999353 27.372771 75.927968 0.646570 0.404561 -1.083048 -0.002928 0.019495 -0.035216 0.040358 -0.003692 -0.013265 0.005623 0.016910 -0.002335 -0.012227 -0.007342 0.019569 12.097905 5.376144 -2.817735 0.780199 18.062870 -3.214798 12.854700 0.018290 33 C 6.631167 4.413435 6.173915 0.087042 27.993826 0.33380742E+03 0.73760777E+04 8.093985 6.160491 0.158608 2.063614 0.999741 26.251459 74.142494 0.650146 0.426350 -1.053662 -0.018176 0.044765 -0.040965 0.063343 0.029158 -0.006998 -0.008904 0.110053 -0.024532 -0.059146 -0.008279 0.067425 9.271243 4.628992 -2.053295 0.284961 13.910550 -1.125319 9.274188 -0.007379 34 C 7.244961 1.990979 6.317890 0.594483 24.496098 0.24973054E+03 0.51745417E+04 7.780292 5.616713 -0.011215 2.054510 0.999543 22.350782 62.795053 0.623996 0.473723 -1.017853 0.011343 -0.047887 0.032722 0.059097 0.049049 0.016403 0.018285 0.126611 -0.102732 -0.067657 -0.032978 0.100635 9.298800 4.895887 -2.235532 -0.347277 12.476174 -1.620545 10.524339 0.002788 35 C 0.642809 3.061654 10.131296 0.256467 30.308190 0.40711221E+03 0.94565040E+04 8.783711 6.996431 -0.294678 1.916938 0.999497 26.457198 76.689114 0.584816 0.450890 -1.038706 0.020021 -0.020585 0.023105 0.036857 0.000447 -0.006384 0.031461 0.098228 -0.064995 -0.062660 0.002172 0.060489 9.881120 5.152287 -1.568795 0.366088 13.790368 -0.933707 10.700706 -0.007732 36 C 0.346803 4.218400 9.409750 -0.160380 33.459656 0.44716454E+03 0.10586104E+05 8.953455 7.005633 0.230467 2.054030 0.999339 29.430346 84.876514 0.628606 0.411584 -1.067411 -0.011318 0.019547 0.007524 0.023807 0.001721 0.000189 0.008253 0.051743 0.012422 -0.029989 0.006120 0.023870 9.961750 4.955516 -1.453614 0.019432 13.458476 0.138468 11.471257 0.010259 37 C 0.002026 5.352857 10.115272 -0.045470 32.014669 0.43083102E+03 0.10132821E+05 8.905812 7.039298 0.028896 1.995054 0.999610 28.601866 82.959534 0.603809 0.431303 -1.052097 -0.005354 -0.025634 0.009419 0.027830 0.011025 0.008960 -0.014933 0.024217 -0.074642 -0.034617 0.005605 0.029012 9.905208 5.025876 -1.670603 -0.471245 12.817861 1.527033 11.871886 -0.008871 38 C 0.030366 5.345056 11.514956 -0.080771 38.827434 0.44586591E+03 0.10440248E+05 9.829561 6.935598 0.161972 2.051838 0.999353 27.372613 75.928185 0.646554 0.404571 -1.083039 0.002916 -0.019493 -0.035221 0.040361 -0.003687 0.013266 -0.005614 0.016948 -0.002367 -0.012229 -0.007347 0.019576 12.098106 5.376197 -2.817790 -0.780209 18.063192 3.214927 12.854930 0.018270 39 C 0.337114 4.159504 0.194915 0.086981 27.994980 0.33382269E+03 0.73765190E+04 8.094230 6.160642 0.158637 2.063608 0.999741 26.252361 74.146205 0.650134 0.426351 -1.053658 0.018164 -0.044764 -0.040951 0.063331 0.029158 0.007000 0.008899 0.110024 -0.024524 -0.059133 -0.008278 0.067412 9.271533 4.629099 -2.053358 -0.284967 13.910929 1.125396 9.274571 -0.007478 40 C -0.276680 6.581960 0.338890 0.594462 24.495289 0.24972020E+03 0.51742662E+04 7.780139 5.616604 -0.011219 2.054518 0.999543 22.350104 62.792467 0.624002 0.473724 -1.017854 -0.011336 0.047859 0.032742 0.059085 0.049059 -0.016406 -0.018283 0.126621 -0.102757 -0.067661 -0.032989 0.100650 9.298632 4.895794 -2.235503 0.347271 12.476006 1.620554 10.524096 0.002753 41 S 1.243833 1.341065 2.520986 -0.383849 157.240023 0.43902106E+04 0.17380738E+06 19.916463 18.010016 1.165992 1.986896 0.999444 78.927536 244.470887 0.558405 0.277060 -1.247364 -0.095212 0.163193 0.081712 0.205850 0.002491 -0.161727 -0.058423 0.498435 -0.531026 -0.256042 -0.128914 0.384956 21.488360 25.947990 -0.373047 -5.697595 18.065147 -2.391827 20.451943 0.116634 42 S 5.724448 7.231874 8.499986 -0.384021 157.230791 0.43898870E+04 0.17379218E+06 19.916594 18.010168 1.165606 1.986829 0.999442 78.920542 244.451305 0.558362 0.277085 -1.247330 0.095213 -0.163197 0.082039 0.205983 0.002601 0.161589 0.058209 0.498584 -0.529883 -0.255594 -0.129213 0.384807 21.488494 25.948187 -0.373057 5.697627 18.065341 2.391695 20.451955 0.116655 43 S 5.909655 7.081333 3.458014 -0.383936 157.225504 0.43897082E+04 0.17378327E+06 19.916089 18.009755 1.165558 1.986822 0.999442 78.919575 244.446728 0.558371 0.277084 -1.247332 -0.179234 0.059810 -0.082011 0.205980 -0.097359 -0.023989 -0.170047 -0.458824 -0.529974 -0.255609 -0.129107 0.384717 21.487902 18.543304 -1.918454 -1.177144 25.468970 -6.065854 20.451432 0.116673 44 S 1.058626 1.491606 9.437014 -0.383935 157.244052 0.43903440E+04 0.17381406E+06 19.916893 18.010369 1.166030 1.986905 0.999444 78.927978 244.473640 0.558395 0.277063 -1.247361 0.179164 -0.059934 -0.081719 0.205839 -0.097381 0.024108 0.170250 -0.458990 -0.531071 -0.256020 -0.129012 0.385033 21.488864 18.543759 -1.918708 1.177131 25.470443 6.066336 20.452390 0.116577 45 N 2.848038 1.213242 0.477961 -0.271454 40.164552 0.54723781E+03 0.13420328E+05 9.799768 7.568650 -0.070824 1.984671 0.999304 28.928616 80.796217 0.636249 0.392547 -1.096686 0.124296 0.001398 0.041052 0.130907 0.002422 -0.057697 0.007872 -0.124893 0.002863 -0.097165 0.033876 0.063288 11.389831 17.179624 0.051572 -2.051097 5.491182 -0.135638 11.498687 0.045383 46 N 4.120243 7.359697 6.456961 -0.271513 40.165919 0.54726115E+03 0.13420988E+05 9.799823 7.568692 -0.070664 1.984711 0.999305 28.929254 80.797172 0.636265 0.392535 -1.096699 -0.124302 -0.001425 0.041078 0.130922 0.002420 0.057719 -0.007857 -0.124810 0.002952 -0.097156 0.033926 0.063231 11.389935 17.180009 0.051622 2.051120 5.491220 0.135614 11.498577 0.045352 47 N 6.362560 5.537090 5.501039 -0.271480 40.164511 0.54724150E+03 0.13420333E+05 9.799446 7.568449 -0.070436 1.984791 0.999305 28.928694 80.794054 0.636291 0.392524 -1.096711 0.024009 -0.122011 -0.041081 0.130961 0.027197 0.019477 -0.054901 0.112509 0.002979 -0.097183 0.033929 0.063254 11.389440 5.958361 -2.290486 0.286336 16.711774 -2.035519 11.498184 0.045329 48 N 0.605721 3.035849 11.480039 -0.271488 40.165883 0.54725807E+03 0.13420952E+05 9.799954 7.568766 -0.070717 1.984691 0.999305 28.929280 80.798504 0.636247 0.392545 -1.096687 -0.024031 0.121961 -0.041055 0.130910 0.027200 -0.019488 0.054869 0.112512 0.002874 -0.097157 0.033880 0.063278 11.390078 5.958625 -2.290660 -0.286320 16.712725 2.035541 11.498885 0.045364 49 O 7.547566 0.791711 0.265946 -0.527497 42.789917 0.60038272E+03 0.14919573E+05 9.931988 7.754041 -0.053405 2.025816 0.997066 28.334865 77.114834 0.656324 0.375543 -1.119985 -0.002260 -0.007384 -0.023280 0.024527 -0.006164 0.032797 0.020523 -0.033721 -0.201784 -0.082007 0.028028 0.053979 11.674345 20.239608 -1.698193 2.891473 6.495725 -0.834174 8.287703 0.036311 50 O 0.579469 7.225187 4.403414 -0.510132 35.454700 0.51681536E+03 0.12340264E+05 8.625885 7.083638 0.204434 2.127931 0.996057 27.180958 71.933291 0.704545 0.364090 -1.131465 -0.020224 -0.007968 0.009252 0.023624 0.009934 0.010545 0.009628 -0.068602 0.184534 -0.067117 0.002925 0.064191 9.715935 7.494844 0.246613 2.328888 5.391048 0.702639 16.261913 0.054931 51 O -0.579285 7.781228 6.244946 -0.527521 42.793317 0.60043358E+03 0.14921202E+05 9.932661 7.754484 -0.053778 2.025701 0.997063 28.335674 77.118801 0.656289 0.375554 -1.119973 0.002317 0.007397 -0.023236 0.024495 -0.006189 -0.032787 -0.020534 -0.033645 -0.201534 -0.081936 0.028028 0.053908 11.675239 20.241317 -1.698387 -2.891685 6.496121 0.834231 8.288279 0.036297 52 O 6.388812 1.347752 10.382414 -0.510202 35.454933 0.51682339E+03 0.12340473E+05 8.625816 7.083617 0.204735 2.128016 0.996057 27.181365 71.933833 0.704559 0.364082 -1.131473 0.020241 0.007971 0.009307 0.023662 0.009953 -0.010575 -0.009629 -0.068619 0.184509 -0.067130 0.002940 0.064190 9.715825 7.494848 0.246623 -2.328908 5.390999 -0.702630 16.261630 0.054881 53 O 7.735431 1.022837 5.713054 -0.527507 42.792840 0.60042849E+03 0.14921026E+05 9.932513 7.754404 -0.053714 2.025721 0.997063 28.335695 77.118439 0.656299 0.375549 -1.119978 0.006766 0.003787 0.023237 0.024496 0.001058 0.013393 0.036304 0.035821 -0.201565 -0.081954 0.028027 0.053926 11.675008 7.749261 -4.305692 -1.407467 18.987594 2.660204 8.288169 0.036278 54 O 0.013923 6.529408 1.575586 -0.510178 35.454980 0.51682212E+03 0.12340449E+05 8.625865 7.083637 0.204609 2.127974 0.996058 27.181288 71.933917 0.704553 0.364085 -1.131470 0.003659 0.021437 -0.009303 0.023653 0.022828 0.007260 0.012318 0.054919 0.184486 -0.067112 0.002931 0.064180 9.715903 5.380203 -0.194774 0.211955 7.505720 2.423400 16.261787 0.054901 55 O -0.767150 7.550102 11.692054 -0.527498 42.789226 0.60036923E+03 0.14919146E+05 9.931872 7.753940 -0.053305 2.025849 0.997067 28.334590 77.113708 0.656331 0.375541 -1.119987 -0.006776 -0.003722 0.023256 0.024507 0.001089 -0.013373 -0.036314 0.035835 -0.201782 -0.082014 0.028043 0.053971 11.674234 7.748766 -4.305355 1.407354 18.986328 -2.659999 8.287608 0.036302 56 O 6.954358 2.043531 7.554586 -0.510163 35.455055 0.51682365E+03 0.12340504E+05 8.625917 7.083682 0.204545 2.127964 0.996056 27.181178 71.933871 0.704545 0.364089 -1.131466 -0.003681 -0.021432 -0.009254 0.023633 0.022847 -0.007273 -0.012289 0.054932 0.184565 -0.067137 0.002934 0.064202 9.715949 5.380245 -0.194766 -0.211960 7.505690 -2.423300 16.261912 0.054897 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999517 The total net atomic charge of the unit cell is -0.000005 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= 19489 The rms potential error without charges in kcal/mol is= 2.78725 The rms potential error with partial charges in kcal/mol is= 0.35638 The RRMSE value at monopole order= 0.12786 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.32826 The RRMSE value at monopole order with cloud penetration is= 0.11777 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68817 The RRMSE value at dipole order= 0.24690 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66848 The RRMSE value at dipole order with cloud penetration= 0.23983 ****************************************************** 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.