66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.362000 0.000000 0.000000 }, { 0.000000 12.946000 0.000000 }, { -0.312036 0.000000 13.624427 }] Zn 3.655857 3.236500 1.174971 0.747573 Zn 3.394107 9.709500 12.449456 0.747573 Ni 0.000000 0.000000 0.000000 0.232190 Ni 0.000000 6.473000 0.000000 0.218020 H 3.552479 5.235362 12.394141 0.104247 H 3.917942 5.223711 10.098425 0.128285 H 3.241619 5.240541 5.908914 0.143610 H 3.632881 5.213354 3.611836 0.097563 H 3.497485 11.708362 1.230286 0.103854 H 3.132022 11.696711 3.526002 0.128152 H 3.808345 11.713541 7.715513 0.143555 H 3.417083 11.686354 10.012591 0.097383 H 3.497485 7.710638 1.230286 0.104247 H 3.132022 7.722289 3.526002 0.128285 H 3.808345 7.705459 7.715513 0.143610 H 3.417083 7.732646 10.012591 0.097564 H 3.552479 1.237638 12.394141 0.103854 H 3.917942 1.249289 10.098425 0.128152 H 3.241619 1.232459 5.908914 0.143556 H 3.632881 1.259646 3.611836 0.097383 C 6.079049 1.012377 0.632173 -0.007105 C 1.456924 1.187148 0.515003 0.073958 C 3.632715 4.424943 11.944535 0.096507 C 3.819881 4.419764 10.554844 -0.165545 C 3.327901 4.434005 5.452496 -0.215769 C 3.549419 4.410702 4.073704 0.102557 C 0.970915 7.485377 12.992254 -0.004655 C 5.593040 7.660148 13.109424 0.075758 C 3.417249 10.897943 1.679892 0.095291 C 3.230083 10.892764 3.069583 -0.165903 C 3.722063 10.907005 8.171931 -0.215868 C 3.500545 10.883702 9.550723 0.102001 C 0.970915 11.933623 12.992254 -0.007105 C 5.593040 11.758852 13.109424 0.073958 C 3.417249 8.521057 1.679892 0.096507 C 3.230083 8.526236 3.069583 -0.165545 C 3.722063 8.511995 8.171931 -0.215769 C 3.500545 8.535298 9.550723 0.102556 C 6.079049 5.460623 0.632173 -0.004655 C 1.456924 5.285852 0.515003 0.075758 C 3.632715 2.048057 11.944535 0.095291 C 3.819881 2.053236 10.554844 -0.165902 C 3.327901 2.038995 5.452496 -0.215868 C 3.549419 2.062298 4.073704 0.102002 C 3.857819 3.236500 9.862723 0.073110 C 4.047137 3.236500 8.379023 0.413444 C 3.241356 3.236500 6.113280 0.293576 C 3.192145 9.709500 3.761704 0.073108 C 3.002827 9.709500 5.245404 0.413446 C 3.808608 9.709500 7.511147 0.293573 N 2.225220 1.809851 1.042269 -0.323814 N 5.204983 1.729586 1.058618 -0.344007 N 4.824744 8.282851 12.582158 -0.326462 N 1.844981 8.202586 12.565809 -0.347351 N 4.824744 11.136149 12.582158 -0.323814 N 1.844981 11.216414 12.565809 -0.344007 N 2.225220 4.663149 1.042269 -0.326462 N 5.204983 4.743414 1.058618 -0.347351 N 3.566334 3.236500 12.657093 -0.199640 N 3.062643 3.236500 7.616055 -0.356187 N 3.645298 3.236500 3.391120 -0.217612 N 3.483630 9.709500 0.967334 -0.199640 N 3.987321 9.709500 6.008372 -0.356180 N 3.404666 9.709500 10.233307 -0.217611 O 5.202925 3.236500 7.866744 -0.355609 O 1.847039 9.709500 5.757683 -0.355618 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 3.655857 3.236500 1.174971 0.747573 134.093328 0.20903614E+04 0.68351212E+05 21.487106 15.288802 0.707091 2.039675 0.996099 49.712037 137.338104 0.446709 0.419331 -1.131070 0.020327 0.000190 0.005254 0.020996 0.000006 0.007267 -0.000012 0.004034 -0.276499 -0.092542 0.044066 0.048476 28.222800 31.261412 0.000795 -1.595376 27.128624 -0.003179 26.278364 0.002984 2 Zn 3.394107 9.709500 12.449456 0.747573 134.093345 0.20903619E+04 0.68351230E+05 21.487104 15.288801 0.707092 2.039676 0.996099 49.712037 137.338097 0.446709 0.419331 -1.131070 -0.020327 -0.000190 -0.005254 0.020996 0.000006 0.007267 -0.000012 0.004034 -0.276499 -0.092542 0.044066 0.048476 28.222799 31.261407 0.000795 -1.595376 27.128623 -0.003180 26.278368 0.002985 3 Ni 0.000000 0.000000 0.000000 0.232190 230.296169 0.27689153E+04 0.96374375E+05 26.193237 15.137208 0.537378 1.963871 0.994821 57.584464 159.995823 0.567076 0.310322 -1.229053 0.000000 -0.000000 0.000001 0.000001 -0.018811 0.036203 -0.096349 -0.040493 0.376179 -0.090429 -0.085235 0.175664 37.257905 61.273862 -5.406422 -2.030028 34.656557 8.063240 15.843297 0.302694 4 Ni 0.000000 6.473000 0.000000 0.218020 233.204656 0.28079140E+04 0.98097823E+05 26.401985 15.245097 0.536323 1.960239 0.994915 57.983750 161.534358 0.564836 0.310390 -1.228688 0.000000 0.000000 0.000001 0.000001 0.017900 0.034924 0.088397 -0.037007 0.348474 -0.083848 -0.078671 0.162519 37.564973 61.815539 5.436008 -2.035870 34.921266 -8.121262 15.958113 -0.001988 5 H 3.552479 5.235362 12.394141 0.104247 1.007911 0.70470008E+01 0.68121031E+02 1.758327 1.622954 -1.258827 2.287354 0.994174 3.763865 11.026121 0.452054 1.401649 -0.681809 -0.004597 0.045347 0.021358 0.050335 -0.001450 -0.003838 0.002660 -0.030743 0.007529 -0.017394 0.002534 0.014860 1.851459 1.437241 -0.077487 -0.056889 2.294727 0.512536 1.822409 -0.000031 6 H 3.917942 5.223711 10.098425 0.128285 0.989613 0.69709763E+01 0.66031719E+02 1.639319 1.544291 -0.771664 2.524260 0.999795 3.258870 8.922576 0.504024 1.282909 -0.709437 0.006977 0.031193 -0.018426 0.036894 0.002102 -0.004303 -0.004114 -0.026002 0.021230 -0.017369 0.004193 0.013176 1.674211 1.267185 0.056951 -0.040919 2.135068 -0.327134 1.620380 -0.000183 7 H 3.241619 5.240541 5.908914 0.143610 1.006822 0.70800988E+01 0.67019396E+02 1.633174 1.538334 -0.826348 2.506344 0.999718 3.150314 8.494674 0.516240 1.253410 -0.716842 -0.004390 0.028772 0.017081 0.033747 -0.002134 -0.003063 0.001920 -0.023091 0.011379 -0.014104 0.003516 0.010588 1.660445 1.265153 -0.081939 -0.041652 2.049199 0.352746 1.666983 -0.000174 8 H 3.632881 5.213354 3.611836 0.097563 1.155185 0.80139942E+01 0.78682924E+02 1.814811 1.649702 -1.003443 2.402679 0.997279 3.547306 9.920293 0.489871 1.273484 -0.710037 0.005553 0.040876 -0.022114 0.046805 0.000540 -0.002631 -0.003580 -0.030045 0.007034 -0.016561 0.001637 0.014924 1.904396 1.385175 0.062670 -0.062103 2.398804 -0.555457 1.929211 -0.000035 9 H 3.497485 11.708362 1.230286 0.103854 1.010075 0.70658017E+01 0.68347475E+02 1.760592 1.624903 -1.260382 2.286236 0.994141 3.768906 11.044073 0.451877 1.401279 -0.681862 0.004612 0.045259 -0.021288 0.050228 0.001447 -0.003841 -0.002614 -0.030758 0.007635 -0.017419 0.002587 0.014832 1.853921 1.438825 0.077637 -0.057008 2.298085 -0.513485 1.824853 -0.000066 10 H 3.132022 11.696711 3.526002 0.128152 0.990408 0.69780921E+01 0.66117110E+02 1.640264 1.545121 -0.772005 2.523976 0.999792 3.260698 8.929292 0.503859 1.282980 -0.709415 -0.006959 0.031163 0.018459 0.036882 -0.002100 -0.004305 0.004119 -0.026014 0.021297 -0.017386 0.004200 0.013186 1.675208 1.267794 -0.056992 -0.040962 2.136442 0.327424 1.621389 -0.000178 11 H 3.808345 11.713541 7.715513 0.143555 1.007238 0.70840143E+01 0.67068321E+02 1.633874 1.538952 -0.826535 2.506212 0.999716 3.151380 8.499373 0.516019 1.253724 -0.716770 0.004384 0.028767 -0.017084 0.033744 0.002132 -0.003066 -0.001921 -0.023113 0.011399 -0.014119 0.003522 0.010596 1.661186 1.265617 0.081991 -0.041683 2.050163 -0.352967 1.667778 -0.000164 12 H 3.417083 11.686354 10.012591 0.097383 1.156008 0.80209716E+01 0.78766726E+02 1.815440 1.650239 -1.003677 2.402414 0.997271 3.548765 9.924580 0.489883 1.273204 -0.710092 -0.005558 0.040851 0.022057 0.046757 -0.000541 -0.002643 0.003567 -0.030051 0.007082 -0.016575 0.001662 0.014913 1.905074 1.385573 -0.062689 -0.062131 2.399741 0.555671 1.929908 -0.000043 13 H 3.497485 7.710638 1.230286 0.104247 1.007911 0.70469949E+01 0.68120959E+02 1.758326 1.622953 -1.258825 2.287355 0.994174 3.763863 11.026113 0.452054 1.401649 -0.681809 0.004597 -0.045347 -0.021358 0.050335 -0.001450 -0.003838 0.002660 -0.030743 0.007529 -0.017394 0.002534 0.014860 1.851458 1.437241 -0.077487 -0.056889 2.294726 0.512536 1.822408 -0.000031 14 H 3.132022 7.722289 3.526002 0.128285 0.989611 0.69709612E+01 0.66031544E+02 1.639318 1.544290 -0.771663 2.524261 0.999795 3.258868 8.922570 0.504024 1.282910 -0.709437 -0.006977 -0.031193 0.018426 0.036894 0.002102 -0.004303 -0.004114 -0.026002 0.021230 -0.017369 0.004193 0.013176 1.674209 1.267184 0.056951 -0.040919 2.135066 -0.327134 1.620378 -0.000183 15 H 3.808345 7.705459 7.715513 0.143610 1.006822 0.70800977E+01 0.67019389E+02 1.633175 1.538334 -0.826347 2.506344 0.999718 3.150314 8.494677 0.516240 1.253411 -0.716842 0.004390 -0.028772 -0.017081 0.033747 -0.002134 -0.003063 0.001920 -0.023091 0.011379 -0.014104 0.003516 0.010588 1.660446 1.265154 -0.081939 -0.041652 2.049200 0.352746 1.666984 -0.000175 16 H 3.417083 7.732646 10.012591 0.097564 1.155184 0.80139863E+01 0.78682823E+02 1.814809 1.649701 -1.003443 2.402679 0.997279 3.547304 9.920284 0.489871 1.273483 -0.710037 -0.005553 -0.040876 0.022114 0.046805 0.000540 -0.002631 -0.003580 -0.030045 0.007034 -0.016561 0.001637 0.014924 1.904395 1.385174 0.062670 -0.062103 2.398801 -0.555456 1.929209 -0.000035 17 H 3.552479 1.237638 12.394141 0.103854 1.010076 0.70658080E+01 0.68347549E+02 1.760592 1.624903 -1.260383 2.286236 0.994141 3.768908 11.044079 0.451877 1.401278 -0.681862 -0.004612 -0.045259 0.021288 0.050228 0.001447 -0.003841 -0.002614 -0.030758 0.007635 -0.017419 0.002587 0.014832 1.853922 1.438825 0.077637 -0.057008 2.298086 -0.513484 1.824854 -0.000066 18 H 3.917942 1.249289 10.098425 0.128152 0.990410 0.69781060E+01 0.66117271E+02 1.640265 1.545122 -0.772006 2.523976 0.999792 3.260700 8.929298 0.503859 1.282979 -0.709415 0.006959 -0.031163 -0.018459 0.036882 -0.002100 -0.004305 0.004119 -0.026014 0.021297 -0.017386 0.004200 0.013186 1.675210 1.267795 -0.056992 -0.040962 2.136444 0.327425 1.621391 -0.000178 19 H 3.241619 1.232459 5.908914 0.143556 1.007237 0.70840082E+01 0.67068236E+02 1.633872 1.538950 -0.826536 2.506212 0.999716 3.151379 8.499363 0.516021 1.253722 -0.716770 -0.004384 -0.028767 0.017084 0.033744 0.002132 -0.003066 -0.001921 -0.023113 0.011399 -0.014119 0.003522 0.010596 1.661184 1.265616 0.081991 -0.041683 2.050159 -0.352967 1.667776 -0.000163 20 H 3.632881 1.259646 3.611836 0.097383 1.156009 0.80209810E+01 0.78766841E+02 1.815441 1.650240 -1.003677 2.402414 0.997271 3.548767 9.924587 0.489883 1.273204 -0.710092 0.005558 -0.040851 -0.022057 0.046757 -0.000541 -0.002643 0.003567 -0.030051 0.007082 -0.016575 0.001662 0.014913 1.905075 1.385574 -0.062689 -0.062131 2.399743 0.555671 1.929909 -0.000043 21 C 6.079049 1.012377 0.632173 -0.007105 51.891701 0.54929450E+03 0.13610332E+05 11.820944 7.896901 0.569945 2.115540 0.999986 30.748426 89.005371 0.580635 0.425735 -1.064636 -0.013495 0.021588 0.006163 0.026194 0.103498 0.066933 -0.032548 -0.062986 0.104401 -0.154039 0.058172 0.095867 15.055671 21.022439 -9.640475 -3.582867 16.057209 3.346150 8.087365 -0.001958 22 C 1.456924 1.187148 0.515003 0.073958 40.450271 0.45879323E+03 0.10871344E+05 10.242704 7.323820 0.706823 2.194589 0.999892 28.338334 80.307947 0.589590 0.438419 -1.056486 0.015532 0.013106 -0.003692 0.020655 -0.101978 -0.086021 -0.040653 -0.068509 0.038823 -0.163882 0.057287 0.106595 12.600542 16.983471 7.693145 3.217784 13.498719 2.904120 7.319434 -0.002574 23 C 3.632715 4.424943 11.944535 0.096507 28.368273 0.37036311E+03 0.84078317E+04 8.329427 6.587139 0.044250 2.031027 0.999254 26.631946 76.494443 0.614119 0.439336 -1.044719 0.003721 -0.043028 0.012810 0.045048 0.000004 0.009120 0.001452 0.026332 -0.096026 -0.033396 0.002894 0.030503 9.448665 4.732638 -0.117367 -0.804705 10.896076 0.809387 12.717281 -0.004190 24 C 3.819881 4.419764 10.554844 -0.165545 32.924730 0.43062651E+03 0.10106096E+05 8.963855 6.944875 0.293475 2.073612 0.999585 29.250682 84.184669 0.621390 0.420010 -1.061270 0.007544 -0.008585 0.008577 0.014289 0.003201 -0.000101 -0.017387 -0.012856 -0.056889 -0.026194 0.002658 0.023536 10.193800 4.680558 0.047873 -0.857596 11.133754 1.933910 14.767089 0.012395 25 C 3.327901 4.434005 5.452496 -0.215769 33.558172 0.43392879E+03 0.10179745E+05 8.999023 6.919397 0.232711 2.050644 0.999498 29.451414 84.115379 0.631013 0.413761 -1.067695 0.006165 0.014330 -0.008931 0.017975 -0.005836 0.003666 0.022197 0.022718 -0.025120 -0.030944 0.013557 0.017387 10.319530 4.653368 -0.276261 -0.785541 10.529020 -1.346859 15.776201 0.013093 26 C 3.549419 4.410702 4.073704 0.102557 27.769462 0.33481943E+03 0.73806291E+04 8.035554 6.138886 0.190549 2.075614 0.999776 25.906047 72.326704 0.658300 0.422085 -1.059664 0.006295 -0.045356 -0.006363 0.046231 0.002817 0.011709 -0.007960 0.028189 -0.093113 -0.035125 0.003271 0.031854 9.252219 4.322562 0.026998 -0.913423 9.917212 -0.396956 13.516882 -0.004157 27 C 0.970915 7.485377 12.992254 -0.004655 51.934049 0.54960053E+03 0.13622119E+05 11.832091 7.902731 0.561245 2.112666 0.999986 30.759009 89.099040 0.579923 0.426126 -1.064211 0.013725 0.021347 -0.006315 0.026153 -0.103676 0.066905 0.032179 -0.062169 0.103106 -0.153777 0.057471 0.096306 15.070106 21.048451 9.647958 -3.584870 16.068324 -3.347709 8.093544 -0.000007 28 C 5.593040 7.660148 13.109424 0.075758 40.509840 0.45934071E+03 0.10889406E+05 10.258281 7.332153 0.696768 2.191258 0.999894 28.352291 80.410717 0.588678 0.438894 -1.056022 -0.015546 0.012562 0.003204 0.020243 0.101845 -0.086012 0.040332 -0.067717 0.037656 -0.163448 0.056721 0.106727 12.622035 17.018746 -7.707999 3.223408 13.518283 -2.908568 7.329075 0.000120 29 C 3.417249 10.897943 1.679892 0.095291 28.402152 0.37084726E+03 0.84214414E+04 8.333958 6.589757 0.045844 2.031018 0.999267 26.656834 76.573936 0.614242 0.439112 -1.044869 -0.003621 -0.043079 -0.012709 0.045061 0.000072 0.009073 -0.001553 0.025856 -0.095818 -0.033329 0.003107 0.030223 9.454312 4.734208 0.117554 -0.805375 10.903335 -0.808480 12.725392 -0.004123 30 C 3.230083 10.892764 3.069583 -0.165903 32.944891 0.43090172E+03 0.10114261E+05 8.967024 6.946696 0.292243 2.072966 0.999588 29.264352 84.233613 0.621356 0.419962 -1.061291 -0.007456 -0.008733 -0.008544 0.014313 -0.003203 -0.000150 0.017537 -0.013000 -0.056659 -0.026227 0.002545 0.023682 10.197822 4.681765 -0.047780 -0.858240 11.137562 -1.933768 14.774139 0.012441 31 C 3.722063 10.907005 8.171931 -0.215868 33.571525 0.43410748E+03 0.10185226E+05 9.001931 6.921172 0.231725 2.050253 0.999496 29.458539 84.147551 0.630869 0.413803 -1.067643 -0.006202 0.014280 0.008949 0.017957 0.005821 0.003639 -0.022241 0.022579 -0.025057 -0.030942 0.013592 0.017350 10.323322 4.654653 0.276390 -0.785918 10.532386 1.346587 15.782928 0.013113 32 C 3.500545 10.883702 9.550723 0.102001 27.787612 0.33505620E+03 0.73871806E+04 8.038587 6.140684 0.191313 2.075620 0.999778 25.918330 72.368389 0.658261 0.422034 -1.059692 -0.006328 -0.045337 0.006257 0.046202 -0.002859 0.011677 0.008001 0.027891 -0.093181 -0.035152 0.003440 0.031712 9.256177 4.323866 -0.026876 -0.913872 9.921538 0.395442 13.523127 -0.004160 33 C 0.970915 11.933623 12.992254 -0.007105 51.891669 0.54929414E+03 0.13610320E+05 11.820938 7.896898 0.569946 2.115540 0.999986 30.748417 89.005326 0.580635 0.425735 -1.064636 0.013495 -0.021588 -0.006162 0.026194 0.103498 0.066932 -0.032548 -0.062986 0.104402 -0.154039 0.058172 0.095867 15.055662 21.022424 -9.640468 -3.582866 16.057201 3.346149 8.087362 -0.001958 34 C 5.593040 11.758852 13.109424 0.073958 40.450243 0.45879286E+03 0.10871333E+05 10.242699 7.323817 0.706824 2.194590 0.999892 28.338323 80.307902 0.589590 0.438419 -1.056486 -0.015532 -0.013106 0.003693 0.020655 -0.101978 -0.086021 -0.040653 -0.068509 0.038824 -0.163882 0.057287 0.106595 12.600535 16.983460 7.693140 3.217783 13.498713 2.904119 7.319432 -0.002574 35 C 3.417249 8.521057 1.679892 0.096507 28.368260 0.37036285E+03 0.84078240E+04 8.329423 6.587136 0.044252 2.031028 0.999254 26.631934 76.494390 0.614119 0.439336 -1.044719 -0.003721 0.043028 -0.012810 0.045048 0.000004 0.009120 0.001452 0.026333 -0.096027 -0.033397 0.002893 0.030503 9.448662 4.732636 -0.117367 -0.804706 10.896070 0.809390 12.717281 -0.004189 36 C 3.230083 8.526236 3.069583 -0.165545 32.924742 0.43062664E+03 0.10106100E+05 8.963861 6.944878 0.293473 2.073612 0.999585 29.250681 84.184691 0.621389 0.420010 -1.061270 -0.007544 0.008585 -0.008577 0.014289 0.003201 -0.000102 -0.017387 -0.012856 -0.056888 -0.026194 0.002658 0.023536 10.193808 4.680561 0.047871 -0.857598 11.133758 1.933917 14.767104 0.012396 37 C 3.722063 8.511995 8.171931 -0.215769 33.558190 0.43392905E+03 0.10179755E+05 8.999032 6.919404 0.232704 2.050642 0.999498 29.451418 84.115447 0.631012 0.413761 -1.067694 -0.006165 -0.014329 0.008931 0.017975 -0.005836 0.003667 0.022197 0.022719 -0.025121 -0.030944 0.013558 0.017387 10.319542 4.653373 -0.276262 -0.785540 10.529030 -1.346864 15.776222 0.013095 38 C 3.500545 8.535298 9.550723 0.102556 27.769456 0.33481931E+03 0.73806259E+04 8.035554 6.138886 0.190550 2.075614 0.999776 25.906038 72.326680 0.658300 0.422085 -1.059664 -0.006295 0.045356 0.006363 0.046231 0.002817 0.011709 -0.007960 0.028189 -0.093114 -0.035125 0.003271 0.031854 9.252220 4.322562 0.026998 -0.913423 9.917211 -0.396958 13.516889 -0.004158 39 C 6.079049 5.460623 0.632173 -0.004655 51.934063 0.54960069E+03 0.13622124E+05 11.832094 7.902732 0.561245 2.112666 0.999986 30.759013 89.099059 0.579923 0.426127 -1.064211 -0.013725 -0.021347 0.006316 0.026153 -0.103676 0.066905 0.032179 -0.062169 0.103105 -0.153777 0.057471 0.096306 15.070110 21.048458 9.647961 -3.584871 16.068327 -3.347709 8.093545 -0.000007 40 C 1.456924 5.285852 0.515003 0.075758 40.509864 0.45934102E+03 0.10889415E+05 10.258285 7.332156 0.696767 2.191257 0.999894 28.352300 80.410755 0.588677 0.438894 -1.056022 0.015547 -0.012562 -0.003203 0.020243 0.101845 -0.086012 0.040332 -0.067717 0.037655 -0.163448 0.056721 0.106727 12.622041 17.018755 -7.708004 3.223409 13.518289 -2.908569 7.329078 0.000119 41 C 3.632715 2.048057 11.944535 0.095291 28.402172 0.37084762E+03 0.84214521E+04 8.333963 6.589761 0.045841 2.031017 0.999267 26.656850 76.574009 0.614242 0.439112 -1.044869 0.003622 0.043079 0.012709 0.045061 0.000071 0.009073 -0.001553 0.025855 -0.095817 -0.033329 0.003107 0.030222 9.454317 4.734211 0.117554 -0.805375 10.903343 -0.808477 12.725396 -0.004123 42 C 3.819881 2.053236 10.554844 -0.165902 32.944886 0.43090168E+03 0.10114260E+05 8.967021 6.946694 0.292244 2.072966 0.999588 29.264355 84.233607 0.621356 0.419961 -1.061291 0.007455 0.008733 0.008544 0.014312 -0.003203 -0.000150 0.017537 -0.013000 -0.056659 -0.026227 0.002545 0.023682 10.197817 4.681763 -0.047781 -0.858239 11.137560 -1.933761 14.774128 0.012439 43 C 3.327901 2.038995 5.452496 -0.215868 33.571525 0.43410754E+03 0.10185226E+05 9.001926 6.921169 0.231731 2.050255 0.999496 29.458544 84.147520 0.630870 0.413802 -1.067643 0.006203 -0.014280 -0.008949 0.017957 0.005821 0.003639 -0.022241 0.022578 -0.025056 -0.030941 0.013592 0.017350 10.323315 4.654650 0.276390 -0.785919 10.532379 1.346585 15.782916 0.013111 44 C 3.549419 2.062298 4.073704 0.102002 27.787607 0.33505615E+03 0.73871792E+04 8.038584 6.140682 0.191313 2.075619 0.999778 25.918333 72.368387 0.658261 0.422033 -1.059693 0.006328 0.045337 -0.006257 0.046202 -0.002859 0.011677 0.008001 0.027890 -0.093181 -0.035152 0.003440 0.031712 9.256172 4.323865 -0.026876 -0.913872 9.921537 0.395440 13.523115 -0.004160 45 C 3.857819 3.236500 9.862723 0.073110 38.489641 0.41367326E+03 0.95816721E+04 10.096700 6.881408 -0.295181 1.922230 0.998854 26.555338 75.167310 0.616019 0.429268 -1.058758 -0.001891 -0.000015 0.023334 0.023410 0.000025 -0.001490 -0.000022 0.059329 -0.049372 -0.021436 -0.016498 0.037934 12.885890 5.078845 0.000070 -0.827601 11.378480 -0.000167 22.200344 0.005641 46 C 4.047137 3.236500 8.379023 0.413444 28.685144 0.28986135E+03 0.62118636E+04 8.629620 5.981901 -0.174997 1.986399 0.998696 23.825259 67.286595 0.617384 0.462934 -1.027388 0.033078 0.000048 -0.020289 0.038805 0.000015 -0.006610 -0.000009 -0.183940 -0.073197 -0.080548 -0.023621 0.104169 10.943990 7.724659 0.000032 0.806025 4.666313 -0.000112 20.440998 -0.009992 47 C 3.241356 3.236500 6.113280 0.293576 33.023564 0.36672855E+03 0.82669891E+04 9.284404 6.592144 -0.249215 1.945428 0.999021 24.957837 70.376891 0.611454 0.444365 -1.046518 -0.013760 0.000003 0.061215 0.062742 -0.000012 -0.016994 0.000018 0.036127 0.085840 -0.032370 -0.004868 0.037239 11.620813 4.750693 -0.000023 0.553661 10.350672 0.000116 19.761075 0.004530 48 C 3.192145 9.709500 3.761704 0.073108 38.489755 0.41367435E+03 0.95817055E+04 10.096726 6.881421 -0.295186 1.922228 0.998854 26.555381 75.167515 0.616017 0.429268 -1.058757 0.001891 0.000015 -0.023334 0.023411 0.000025 -0.001489 -0.000022 0.059327 -0.049372 -0.021435 -0.016498 0.037933 12.885928 5.078858 0.000070 -0.827609 11.378502 -0.000167 22.200426 0.005642 49 C 3.002827 9.709500 5.245404 0.413446 28.685248 0.28986228E+03 0.62118906E+04 8.629648 5.981915 -0.174996 1.986398 0.998696 23.825329 67.286906 0.617382 0.462935 -1.027387 -0.033080 -0.000048 0.020290 0.038807 0.000015 -0.006610 -0.000009 -0.183945 -0.073204 -0.080550 -0.023623 0.104173 10.944032 7.724682 0.000032 0.806027 4.666326 -0.000112 20.441088 -0.009992 50 C 3.808608 9.709500 7.511147 0.293573 33.023692 0.36673008E+03 0.82670339E+04 9.284432 6.592161 -0.249221 1.945425 0.999021 24.957896 70.377140 0.611452 0.444365 -1.046518 0.013760 -0.000003 -0.061214 0.062742 -0.000012 -0.016993 0.000018 0.036125 0.085841 -0.032370 -0.004869 0.037238 11.620853 4.750707 -0.000023 0.553668 10.350699 0.000116 19.761155 0.004531 51 N 2.225220 1.809851 1.042269 -0.323814 44.895670 0.55706644E+03 0.13732708E+05 10.635702 7.847475 0.051674 2.018288 0.997855 29.644943 83.218731 0.599339 0.414557 -1.081010 -0.009650 0.014316 0.004532 0.017850 -0.090773 -0.066152 -0.046343 -0.030535 0.062004 -0.142173 0.058547 0.083625 12.897847 16.188914 7.660486 2.879514 14.106166 2.355756 8.398462 -0.000132 52 N 5.204983 1.729586 1.058618 -0.344007 54.165274 0.66993265E+03 0.17220287E+05 11.941140 8.537506 0.072577 2.007706 0.998353 31.004365 87.631828 0.584029 0.408002 -1.090012 0.026842 0.006707 -0.011975 0.030147 0.072367 0.043789 -0.038042 -0.021702 0.115032 -0.114379 0.053996 0.060384 14.911764 19.357858 -9.418189 -2.968940 16.176159 2.323583 9.201276 -0.000719 53 N 4.824744 8.282851 12.582158 -0.326462 45.005255 0.55848281E+03 0.13776583E+05 10.651925 7.856528 0.053563 2.018330 0.997863 29.685946 83.365235 0.599089 0.414460 -1.081056 0.009188 0.013937 -0.004742 0.017353 0.090622 -0.066137 0.046207 -0.030272 0.060978 -0.141884 0.058215 0.083670 12.920966 16.226665 -7.679170 2.886298 14.126633 -2.360014 8.409600 0.000481 54 N 1.844981 8.202586 12.565809 -0.347351 54.357275 0.67243337E+03 0.17301203E+05 11.968282 8.552898 0.074006 2.007425 0.998357 31.062905 87.848310 0.583540 0.407952 -1.090012 -0.026368 0.006365 0.011928 0.029632 -0.072255 0.043745 0.037911 -0.021412 0.114017 -0.114079 0.054039 0.060041 14.950182 19.418427 9.449112 -2.978457 16.212448 -2.329693 9.219672 0.000591 55 N 4.824744 11.136149 12.582158 -0.323814 44.895667 0.55706640E+03 0.13732706E+05 10.635701 7.847474 0.051674 2.018288 0.997855 29.644942 83.218722 0.599339 0.414557 -1.081010 0.009650 -0.014316 -0.004532 0.017850 -0.090773 -0.066152 -0.046343 -0.030535 0.062005 -0.142173 0.058547 0.083625 12.897846 16.188910 7.660485 2.879514 14.106164 2.355756 8.398463 -0.000132 56 N 1.844981 11.216414 12.565809 -0.344007 54.165261 0.66993248E+03 0.17220281E+05 11.941138 8.537505 0.072577 2.007706 0.998353 31.004362 87.631811 0.584029 0.408002 -1.090012 -0.026842 -0.006707 0.011975 0.030148 0.072367 0.043789 -0.038042 -0.021702 0.115033 -0.114379 0.053996 0.060384 14.911761 19.357851 -9.418186 -2.968939 16.176155 2.323584 9.201276 -0.000719 57 N 2.225220 4.663149 1.042269 -0.326462 45.005254 0.55848279E+03 0.13776583E+05 10.651925 7.856528 0.053563 2.018330 0.997863 29.685946 83.365237 0.599089 0.414460 -1.081056 -0.009188 -0.013936 0.004742 0.017353 0.090622 -0.066137 0.046207 -0.030273 0.060978 -0.141884 0.058215 0.083670 12.920966 16.226666 -7.679170 2.886297 14.126633 -2.360014 8.409599 0.000481 58 N 5.204983 4.743414 1.058618 -0.347351 54.357284 0.67243349E+03 0.17301207E+05 11.968284 8.552899 0.074006 2.007425 0.998357 31.062907 87.848321 0.583540 0.407952 -1.090012 0.026368 -0.006364 -0.011928 0.029632 -0.072255 0.043745 0.037911 -0.021412 0.114017 -0.114079 0.054039 0.060041 14.950184 19.418431 9.449114 -2.978457 16.212450 -2.329693 9.219672 0.000591 59 N 3.566334 3.236500 12.657093 -0.199640 36.441727 0.54465121E+03 0.13290486E+05 9.239274 7.597386 -0.077571 2.008540 0.998036 27.605262 75.959560 0.631601 0.397412 -1.097476 0.029986 0.000134 -0.134162 0.137472 0.000009 0.014222 0.000133 -0.036526 -0.235687 -0.080554 0.023009 0.057544 10.415698 5.654225 0.000003 -0.612368 13.855300 0.002659 11.737570 0.017042 60 N 3.062643 3.236500 7.616055 -0.356187 45.958193 0.53631046E+03 0.13020068E+05 10.745770 7.451250 0.319170 2.100553 0.998910 29.180972 79.759342 0.649884 0.388216 -1.105317 0.057457 0.000075 -0.093738 0.109946 -0.000064 0.024088 0.000033 0.022213 0.263066 -0.054951 -0.037377 0.092328 13.965457 8.649254 -0.000026 4.405013 5.991025 0.000138 27.256091 0.320392 61 N 3.645298 3.236500 3.391120 -0.217612 37.927685 0.51850536E+03 0.12478067E+05 9.424334 7.368052 -0.113336 1.993815 0.997717 27.520345 74.814579 0.648229 0.392630 -1.102546 -0.022385 0.000118 0.150550 0.152205 -0.000004 0.022545 -0.000107 -0.035065 -0.257173 -0.090127 0.029732 0.060395 10.908297 5.291652 0.000167 -0.679712 12.687377 -0.002600 14.745861 0.015833 62 N 3.483630 9.709500 0.967334 -0.199640 36.441703 0.54465081E+03 0.13290472E+05 9.239266 7.597380 -0.077567 2.008541 0.998036 27.605252 75.959495 0.631601 0.397412 -1.097477 -0.029986 -0.000134 0.134162 0.137472 0.000009 0.014222 0.000133 -0.036527 -0.235686 -0.080554 0.023009 0.057545 10.415690 5.654220 0.000003 -0.612368 13.855285 0.002659 11.737564 0.017041 63 N 3.987321 9.709500 6.008372 -0.356180 45.958106 0.53630917E+03 0.13020027E+05 10.745750 7.451235 0.319181 2.100556 0.998911 29.180956 79.759242 0.649886 0.388215 -1.105318 -0.057460 -0.000075 0.093738 0.109948 -0.000064 0.024088 0.000033 0.022199 0.263071 -0.054945 -0.037385 0.092330 13.965432 8.649245 -0.000026 4.405011 5.991014 0.000138 27.256037 0.320409 64 N 3.404666 9.709500 10.233307 -0.217611 37.927620 0.51850431E+03 0.12478035E+05 9.424324 7.368045 -0.113334 1.993816 0.997717 27.520314 74.814470 0.648229 0.392630 -1.102546 0.022385 -0.000118 -0.150550 0.152205 -0.000004 0.022545 -0.000107 -0.035064 -0.257174 -0.090127 0.029733 0.060394 10.908286 5.291647 0.000167 -0.679711 12.687361 -0.002600 14.745849 0.015835 65 O 5.202925 3.236500 7.866744 -0.355609 22.328866 0.35746522E+03 0.77563236E+04 6.159488 5.790899 0.789026 2.326468 0.999263 25.030008 62.417654 0.802407 0.351795 -1.145282 -0.061152 0.000091 0.019921 0.064315 0.000070 0.016289 0.000032 0.142889 0.073121 -0.083632 0.017950 0.065681 6.132477 8.102234 0.000064 -1.470016 4.031469 -0.000010 6.263728 0.388118 66 O 1.847039 9.709500 5.757683 -0.355618 22.329226 0.35747254E+03 0.77565208E+04 6.159541 5.790946 0.789029 2.326466 0.999263 25.030286 62.418467 0.802406 0.351793 -1.145283 0.061152 -0.000091 -0.019918 0.064314 0.000069 0.016271 0.000032 0.142877 0.073074 -0.083618 0.017949 0.065668 6.132530 8.102306 0.000064 -1.470031 4.031498 -0.000010 6.263788 0.388109 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.848494 The total net atomic charge of the unit cell is 0.000003 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= 56902 The rms potential error without charges in kcal/mol is= 3.46094 The rms potential error with partial charges in kcal/mol is= 0.60789 The RRMSE value at monopole order= 0.17564 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59786 The RRMSE value at monopole order with cloud penetration is= 0.17274 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67814 The RRMSE value at dipole order= 0.19594 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65013 The RRMSE value at dipole order with cloud penetration= 0.18785 ****************************************************** 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.