91 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.005600 0.000000 0.000000 }, { 0.000000 10.726300 0.000000 }, { 0.000000 -3.152879 12.601462 }] Zn 5.576808 5.363150 0.000000 0.748819 Zn 8.415373 -1.576439 6.300731 0.761858 H 6.986544 0.705837 4.874246 0.100868 H 5.428576 1.015388 3.229755 0.145116 H 5.578969 7.812287 2.536674 0.149704 H 6.974837 7.615190 4.293318 0.092015 H 4.608166 0.993025 0.974093 0.100583 H 3.397813 0.675861 1.933064 0.108652 H 2.725095 8.719088 0.374263 0.106991 H 1.803822 9.655877 1.238724 0.106856 H 8.107742 6.014717 10.634374 0.144373 H 6.373263 4.572072 10.912866 0.090595 H 7.996072 6.266594 1.490753 0.087217 H 0.801498 7.641296 1.286609 0.144672 H 2.805244 0.789136 9.522925 0.121117 H 8.937157 2.527160 7.347912 0.139168 H 2.140631 4.693435 9.861904 0.125555 H 6.986544 6.867584 7.727216 0.100868 H 5.428576 6.558033 9.371707 0.145116 H 5.578969 -0.238866 10.064788 0.149704 H 6.974837 -0.041769 8.308144 0.092015 H 4.608166 6.580396 11.627369 0.100583 H 3.397813 6.897560 10.668398 0.108652 H 2.725095 -1.145667 12.227199 0.106991 H 1.803822 -2.082456 11.362738 0.106857 H 8.107742 1.558704 1.967088 0.144374 H 6.373263 3.001349 1.688596 0.090595 H 7.996072 1.306827 11.110709 0.087217 H 0.801498 -0.067875 11.314853 0.144672 H 2.805244 6.784285 3.078537 0.121117 H 8.937157 5.046261 5.253550 0.139169 H 2.140631 2.879986 2.739558 0.125556 C 6.683956 -0.036494 4.402951 0.127819 C 5.770788 0.167279 3.399874 -0.288034 C 5.370039 9.794081 2.641266 0.326664 C 5.841933 8.571654 3.004189 -0.254747 C 6.692962 8.466000 4.043809 0.099327 C 3.940851 0.329733 1.207220 -0.074303 C 2.191062 9.529489 0.359142 -0.084939 C 0.164802 5.399268 12.219638 0.331035 C 8.114946 5.416108 11.346356 -0.255690 C 7.075700 4.552794 11.521517 0.098677 C 8.027592 6.853466 0.769949 0.103246 C 0.112570 7.678617 0.661577 -0.273058 C 3.797662 2.914147 10.795672 0.582706 C 2.662956 2.771529 9.826620 -0.014848 C 2.333351 1.551360 9.275936 -0.087695 C 1.309414 1.455694 8.363590 -0.012874 C 0.615082 2.590036 7.975465 -0.178603 C 1.944309 3.877355 9.462438 -0.190166 C 0.937483 0.108318 7.772582 0.586743 C 0.942886 3.819101 8.524889 0.332557 C 6.683956 7.609915 8.198511 0.127819 C 5.770788 7.406142 9.201588 -0.288034 C 5.370039 -2.220660 9.960196 0.326664 C 5.841933 -0.998233 9.597273 -0.254747 C 6.692962 -0.892579 8.557653 0.099327 C 3.940851 7.243688 11.394242 -0.074303 C 2.191062 -1.956068 12.242320 -0.084939 C 0.164802 2.174153 0.381824 0.331035 C 8.114946 2.157313 1.255106 -0.255690 C 7.075700 3.020627 1.079945 0.098677 C 8.027592 0.719955 11.831513 0.103246 C 0.112570 -0.105196 11.939885 -0.273057 C 3.797662 4.659274 1.805790 0.582707 C 2.662956 4.801892 2.774842 -0.014848 C 2.333351 6.022061 3.325526 -0.087695 C 1.309414 6.117727 4.237872 -0.012874 C 0.615082 4.983385 4.625997 -0.178604 C 1.944309 3.696066 3.139024 -0.190166 C 0.937483 7.465103 4.828880 0.586743 C 0.942886 3.754320 4.076573 0.332557 C 3.070910 0.000000 0.000000 0.082961 N 7.157651 -1.211856 4.740670 -0.235896 N 7.019865 3.684305 12.523333 -0.245551 N 7.157651 -1.941023 7.860792 -0.235896 N 7.019865 3.889116 0.078129 -0.245551 O 3.998486 3.970583 11.357698 -0.560339 O 4.534320 1.897323 10.988475 -0.561456 O 0.125178 0.142811 6.807310 -0.561814 O 1.382360 -0.893635 8.248917 -0.556270 O 1.160822 6.260681 11.987771 -0.169270 O 4.558635 9.841621 1.585264 -0.161960 O 0.264765 4.931236 8.156926 -0.381564 O 3.998486 3.602838 1.243764 -0.560339 O 4.534320 5.676098 1.612987 -0.561456 O 0.125178 7.430610 5.794152 -0.561814 O 1.382360 8.467056 4.352545 -0.556270 O 1.160822 1.312740 0.613691 -0.169270 O 4.558635 -2.268200 11.016198 -0.161960 O 0.264765 2.642185 4.444536 -0.381565 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 5.576808 5.363150 0.000000 0.748819 100.347784 0.21555281E+04 0.70977659E+05 17.616897 15.106285 0.353512 1.949917 0.997534 48.964593 135.452240 0.468538 0.397002 -1.147415 -0.101097 -0.000000 -0.000000 0.101097 -0.000000 -0.000000 -0.001757 0.003373 0.182967 -0.032214 -0.028808 0.061022 20.525817 29.652909 -0.000000 -0.000000 17.108927 -1.020105 14.815615 0.000750 2 Zn 8.415373 -1.576439 6.300731 0.761858 105.344753 0.20668304E+04 0.67444482E+05 18.267744 14.874431 0.271027 1.930527 0.996959 48.585171 134.437792 0.467582 0.401428 -1.142566 0.096892 -0.000000 -0.000000 0.096892 0.000000 -0.000000 0.000790 -0.103269 -0.181625 -0.060546 -0.021364 0.081910 22.171260 18.219337 0.000006 0.000008 17.659185 6.214179 30.635258 0.000217 3 H 6.986544 0.705837 4.874246 0.100868 1.277474 0.91873928E+01 0.92600774E+02 1.898707 1.738478 -0.971559 2.423643 0.997809 3.443827 9.508451 0.492614 1.233608 -0.721406 0.017499 0.038787 0.021741 0.047784 -0.005490 0.009942 0.005554 -0.016094 -0.009819 -0.017164 0.005166 0.011998 1.967831 1.704559 0.387987 0.355554 2.191004 0.438848 2.007930 0.000041 4 H 5.428576 1.015388 3.229755 0.145116 0.990120 0.70664648E+01 0.66965397E+02 1.617910 1.538111 -0.873479 2.480955 0.999326 3.221076 8.735986 0.514817 1.255465 -0.715401 -0.011764 0.033588 -0.001108 0.035606 -0.002791 0.008978 0.005572 -0.020091 -0.020527 -0.016877 0.001969 0.014907 1.642792 1.506909 -0.244693 0.178153 1.951612 -0.208320 1.469857 0.000042 5 H 5.578969 7.812287 2.536674 0.149704 0.912685 0.63392358E+01 0.59576327E+02 1.633254 1.531310 -1.313364 2.279084 0.994142 3.543837 10.178842 0.469839 1.387141 -0.684763 -0.009710 -0.025803 -0.015531 0.031643 -0.004845 0.008791 0.000672 -0.011624 0.003991 -0.013269 0.004572 0.008697 1.675754 1.480707 0.214119 0.176916 1.970100 0.372300 1.576455 -0.000006 6 H 6.974837 7.615190 4.293318 0.092015 1.168855 0.85268006E+01 0.84523784E+02 1.796798 1.679996 -0.829191 2.477595 0.999332 3.455465 9.523765 0.497796 1.241256 -0.718847 0.008751 -0.045922 0.009663 0.047736 0.001514 0.005338 0.001629 -0.031308 -0.019367 -0.015564 -0.003535 0.019099 1.841001 1.656566 -0.396860 0.222530 2.219205 -0.273742 1.647232 0.000020 7 H 4.608166 0.993025 0.974093 0.100583 1.066969 0.82283240E+01 0.82492554E+02 1.811769 1.740129 -1.287051 2.259784 0.992528 3.941013 11.669235 0.442710 1.380012 -0.686044 0.022202 0.025481 -0.011428 0.035676 0.001059 -0.000546 -0.004815 0.004752 -0.033855 -0.012736 0.004342 0.008394 1.861885 2.005630 0.414933 -0.063470 1.954385 -0.156388 1.625638 -0.000014 8 H 3.397813 0.675861 1.933064 0.108652 1.106513 0.87186647E+01 0.87728126E+02 1.799253 1.749947 -0.961030 2.423353 0.996509 3.612935 10.345175 0.462153 1.317138 -0.701640 -0.024828 0.011863 0.027573 0.038954 -0.005289 -0.008921 -0.002244 -0.003396 0.025430 -0.013270 0.000526 0.012743 1.826221 1.915005 -0.246873 -0.204520 1.695848 0.204915 1.867811 -0.000080 9 H 2.725095 8.719088 0.374263 0.106991 1.037212 0.79721493E+01 0.79389438E+02 1.786489 1.720382 -1.276989 2.267534 0.993226 3.908547 11.579335 0.441787 1.392214 -0.683720 0.022779 -0.032367 -0.001514 0.039608 -0.004644 0.000913 -0.002895 -0.009724 -0.014353 -0.005460 -0.004287 0.009747 1.830884 1.902782 -0.300407 -0.016368 2.119844 0.046823 1.470026 0.000013 10 H 1.803822 9.655877 1.238724 0.106856 1.106857 0.89899049E+01 0.91675003E+02 1.831035 1.800361 -1.227548 2.294972 0.993260 3.817265 11.210798 0.444237 1.352059 -0.693094 -0.013322 0.005502 0.037149 0.039847 0.003101 -0.002247 0.006898 0.019163 0.034299 -0.017561 0.004220 0.013341 1.846345 1.801856 0.074495 -0.239404 1.708268 0.095337 2.028912 -0.000052 11 H 8.107742 6.014717 10.634374 0.144373 1.001963 0.73878938E+01 0.71776471E+02 1.708568 1.632464 -1.348427 2.260565 0.994005 3.556120 10.215020 0.466065 1.352689 -0.692576 0.003658 0.020237 -0.025231 0.032550 0.010495 0.005246 -0.008243 -0.006401 -0.001208 -0.016193 0.003703 0.012490 1.723032 1.511057 -0.033174 0.062786 1.774907 -0.436437 1.883133 0.000673 12 H 6.373263 4.572072 10.912866 0.090595 1.204906 0.87432800E+01 0.87663170E+02 1.859994 1.718989 -1.030980 2.378777 0.997375 3.639312 10.258262 0.482015 1.267369 -0.711456 -0.032786 0.002018 -0.033716 0.047072 0.003767 0.011865 -0.006393 0.000372 0.031835 -0.015640 -0.002022 0.017662 1.927617 2.397132 0.041508 0.560907 1.568062 -0.066296 1.817657 -0.000017 13 H 7.996072 6.266594 1.490753 0.087217 1.058384 0.78411771E+01 0.76749014E+02 1.726379 1.646304 -0.888983 2.450449 0.998218 3.569359 10.043864 0.482775 1.296194 -0.705236 0.000126 -0.027640 0.038369 0.047289 0.005266 0.003076 -0.014295 0.005792 0.011659 -0.017424 0.002919 0.014505 1.742467 1.455993 0.057166 -0.004057 1.872873 -0.425699 1.898535 0.000128 14 H 0.801498 7.641296 1.286609 0.144672 0.883053 0.63832342E+01 0.60199736E+02 1.609103 1.546460 -1.276462 2.291216 0.994686 3.582590 10.367700 0.462258 1.404972 -0.681377 0.024812 -0.002151 0.022462 0.033538 0.004480 0.006407 -0.007492 0.012829 -0.000309 -0.013999 0.003616 0.010382 1.625705 1.832537 0.078169 0.379549 1.392816 -0.090653 1.651762 0.001211 15 H 2.805244 0.789136 9.522925 0.121117 1.017405 0.74611375E+01 0.72550277E+02 1.710253 1.627132 -1.218938 2.304764 0.996112 3.633747 10.387764 0.473369 1.330675 -0.696542 0.021223 -0.031336 0.008496 0.038788 -0.010392 0.001476 -0.006281 -0.007873 -0.003624 -0.011169 -0.002938 0.014108 1.730500 1.704091 -0.304527 0.203033 1.989715 -0.145419 1.497696 0.002672 16 H 8.937157 2.527160 7.347912 0.139168 1.342025 0.10346521E+02 0.10844508E+03 2.020427 1.889803 -1.481285 2.192829 0.992524 3.716686 10.791691 0.451461 1.294405 -0.706096 -0.024163 -0.001601 -0.025037 0.034832 0.000552 0.006707 -0.001288 0.021031 -0.015054 -0.009071 -0.006174 0.015245 2.070469 2.049654 0.106190 0.580422 1.821409 0.061164 2.340344 -0.000497 17 H 2.140631 4.693435 9.861904 0.125555 1.113999 0.82401145E+01 0.82278368E+02 1.824530 1.713237 -1.501853 2.172267 0.992116 3.811728 11.103342 0.459220 1.335773 -0.694698 0.006655 0.028509 0.011810 0.031567 0.003995 -0.000274 0.002186 -0.015816 -0.012412 -0.007018 -0.004189 0.011207 1.872245 1.588018 0.173183 0.176528 2.291052 0.463259 1.737664 -0.000162 18 H 6.986544 6.867584 7.727216 0.100868 1.277472 0.91873796E+01 0.92600600E+02 1.898705 1.738476 -0.971558 2.423643 0.997809 3.443825 9.508441 0.492614 1.233608 -0.721406 0.017499 -0.038787 -0.021741 0.047784 0.005490 -0.009942 0.005554 -0.016095 -0.009820 -0.017164 0.005166 0.011998 1.967829 1.704557 -0.387986 -0.355553 2.191001 0.438847 2.007928 0.000041 19 H 5.428576 6.558033 9.371707 0.145116 0.990120 0.70664662E+01 0.66965411E+02 1.617910 1.538111 -0.873478 2.480955 0.999326 3.221076 8.735985 0.514818 1.255465 -0.715401 -0.011764 -0.033588 0.001108 0.035606 0.002791 -0.008978 0.005572 -0.020091 -0.020527 -0.016877 0.001969 0.014907 1.642792 1.506909 0.244693 -0.178153 1.951612 -0.208320 1.469857 0.000042 20 H 5.578969 -0.238866 10.064788 0.149704 0.912685 0.63392405E+01 0.59576378E+02 1.633254 1.531310 -1.313364 2.279084 0.994142 3.543838 10.178843 0.469839 1.387140 -0.684764 -0.009710 0.025803 0.015531 0.031643 0.004845 -0.008791 0.000672 -0.011624 0.003991 -0.013269 0.004572 0.008697 1.675754 1.480707 -0.214119 -0.176916 1.970101 0.372300 1.576455 -0.000006 21 H 6.974837 -0.041769 8.308144 0.092015 1.168854 0.85267939E+01 0.84523697E+02 1.796797 1.679995 -0.829190 2.477595 0.999332 3.455464 9.523760 0.497797 1.241256 -0.718847 0.008751 0.045922 -0.009663 0.047736 -0.001514 -0.005338 0.001629 -0.031308 -0.019367 -0.015564 -0.003535 0.019099 1.841000 1.656565 0.396860 -0.222529 2.219203 -0.273742 1.647231 0.000020 22 H 4.608166 6.580396 11.627369 0.100583 1.066969 0.82283222E+01 0.82492536E+02 1.811770 1.740129 -1.287052 2.259784 0.992528 3.941013 11.669237 0.442710 1.380013 -0.686044 0.022202 -0.025481 0.011428 0.035676 -0.001059 0.000546 -0.004815 0.004752 -0.033855 -0.012736 0.004342 0.008394 1.861885 2.005631 -0.414933 0.063470 1.954385 -0.156388 1.625638 -0.000014 23 H 3.397813 6.897560 10.668398 0.108652 1.106513 0.87186601E+01 0.87728070E+02 1.799252 1.749947 -0.961030 2.423353 0.996509 3.612934 10.345172 0.462153 1.317138 -0.701640 -0.024828 -0.011863 -0.027573 0.038954 0.005289 0.008921 -0.002244 -0.003396 0.025430 -0.013270 0.000526 0.012743 1.826221 1.915004 0.246873 0.204520 1.695848 0.204915 1.867810 -0.000080 24 H 2.725095 -1.145667 12.227199 0.106991 1.037211 0.79721440E+01 0.79389377E+02 1.786489 1.720382 -1.276989 2.267533 0.993226 3.908546 11.579334 0.441787 1.392214 -0.683720 0.022779 0.032367 0.001514 0.039608 0.004644 -0.000913 -0.002895 -0.009724 -0.014353 -0.005460 -0.004287 0.009747 1.830884 1.902782 0.300407 0.016368 2.119844 0.046823 1.470026 0.000013 25 H 1.803822 -2.082456 11.362738 0.106857 1.106857 0.89899023E+01 0.91674967E+02 1.831035 1.800361 -1.227548 2.294972 0.993260 3.817264 11.210793 0.444237 1.352058 -0.693094 -0.013322 -0.005502 -0.037149 0.039847 -0.003101 0.002247 0.006898 0.019163 0.034299 -0.017561 0.004220 0.013341 1.846345 1.801856 -0.074495 0.239404 1.708267 0.095337 2.028911 -0.000052 26 H 8.107742 1.558704 1.967088 0.144374 1.001961 0.73878776E+01 0.71776280E+02 1.708566 1.632463 -1.348423 2.260567 0.994005 3.556117 10.215012 0.466065 1.352690 -0.692576 0.003658 -0.020237 0.025231 0.032550 -0.010495 -0.005246 -0.008243 -0.006401 -0.001208 -0.016193 0.003703 0.012490 1.723031 1.511056 0.033174 -0.062786 1.774905 -0.436436 1.883131 0.000673 27 H 6.373263 3.001349 1.688596 0.090595 1.204907 0.87432893E+01 0.87663289E+02 1.859996 1.718990 -1.030981 2.378776 0.997375 3.639314 10.258270 0.482014 1.267369 -0.711456 -0.032786 -0.002018 0.033716 0.047072 -0.003767 -0.011865 -0.006393 0.000372 0.031835 -0.015640 -0.002022 0.017662 1.927618 2.397134 -0.041508 -0.560908 1.568063 -0.066296 1.817658 -0.000017 28 H 7.996072 1.306827 11.110709 0.087217 1.058384 0.78411771E+01 0.76749014E+02 1.726379 1.646304 -0.888984 2.450449 0.998218 3.569359 10.043864 0.482775 1.296194 -0.705236 0.000126 0.027640 -0.038369 0.047289 -0.005266 -0.003076 -0.014295 0.005792 0.011659 -0.017424 0.002919 0.014505 1.742467 1.455993 -0.057166 0.004057 1.872873 -0.425699 1.898535 0.000128 29 H 0.801498 -0.067875 11.314853 0.144672 0.883053 0.63832342E+01 0.60199736E+02 1.609103 1.546460 -1.276462 2.291216 0.994686 3.582590 10.367700 0.462258 1.404972 -0.681377 0.024812 0.002151 -0.022462 0.033538 -0.004480 -0.006407 -0.007492 0.012829 -0.000309 -0.013999 0.003616 0.010382 1.625705 1.832537 -0.078169 -0.379549 1.392815 -0.090653 1.651762 0.001211 30 H 2.805244 6.784285 3.078537 0.121117 1.017404 0.74611362E+01 0.72550265E+02 1.710253 1.627133 -1.218939 2.304764 0.996112 3.633747 10.387766 0.473369 1.330676 -0.696542 0.021223 0.031336 -0.008496 0.038788 0.010392 -0.001476 -0.006281 -0.007873 -0.003624 -0.011169 -0.002938 0.014108 1.730501 1.704091 0.304527 -0.203033 1.989715 -0.145419 1.497696 0.002672 31 H 8.937157 5.046261 5.253550 0.139169 1.342024 0.10346510E+02 0.10844494E+03 2.020426 1.889802 -1.481285 2.192829 0.992524 3.716685 10.791688 0.451461 1.294405 -0.706096 -0.024163 0.001601 0.025037 0.034832 -0.000552 -0.006707 -0.001288 0.021031 -0.015055 -0.009071 -0.006174 0.015245 2.070467 2.049652 -0.106190 -0.580421 1.821408 0.061164 2.340342 -0.000498 32 H 2.140631 2.879986 2.739558 0.125556 1.113998 0.82401118E+01 0.82278333E+02 1.824530 1.713236 -1.501853 2.172267 0.992116 3.811727 11.103338 0.459220 1.335773 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6.117727 4.237872 -0.012874 35.907258 0.42631667E+03 0.98946032E+04 9.385799 6.834669 0.148153 2.054484 0.999259 26.842030 74.703034 0.642253 0.410898 -1.076296 0.021592 -0.039165 -0.003096 0.044830 0.009238 0.008149 -0.018529 0.022009 0.054885 -0.031686 0.005157 0.026529 11.220828 9.243566 -1.911200 -4.691871 14.427976 3.109434 9.990942 -0.036501 69 C 0.615082 4.983385 4.625997 -0.178604 33.449357 0.45344957E+03 0.10833872E+05 9.124234 7.195290 -0.150425 1.922293 0.999391 30.385172 89.684350 0.598760 0.428153 -1.050936 0.016990 0.015015 0.020193 0.030363 -0.012880 0.052733 -0.019627 0.093006 0.102064 -0.067414 -0.020643 0.088058 10.027557 7.283783 -0.045888 -2.984972 13.989818 1.433779 8.809071 0.162781 70 C 1.944309 3.696066 3.139024 -0.190166 34.079033 0.46294631E+03 0.11129508E+05 9.287977 7.316819 -0.213483 1.898970 0.999200 30.731215 91.288895 0.587510 0.433656 -1.046524 0.016993 0.008865 -0.000195 0.019168 -0.027732 0.071675 -0.007189 -0.002082 0.050709 -0.073634 -0.009084 0.082718 10.265693 10.181798 1.448288 -4.728554 10.938531 0.574813 9.676752 0.161647 71 C 0.937483 7.465103 4.828880 0.586743 22.332307 0.24392295E+03 0.50214538E+04 7.331502 5.552296 -0.069458 2.035433 0.999448 22.301702 62.327739 0.627777 0.473940 -1.018366 -0.009353 0.037547 0.053996 0.066429 -0.005279 0.071963 -0.005633 0.107324 0.048330 -0.062123 -0.042546 0.104669 8.528472 6.589230 -1.511578 -3.260436 10.495945 2.007232 8.500242 -0.001579 72 C 0.942886 3.754320 4.076573 0.332557 27.904224 0.32600324E+03 0.71466740E+04 8.195517 6.211319 -0.068226 2.011192 0.999453 24.168438 67.541021 0.629574 0.443790 -1.045267 -0.008670 -0.039455 0.022004 0.046001 -0.000376 0.033464 -0.013866 0.019905 0.045952 -0.031306 -0.013539 0.044845 9.230969 7.722120 1.137299 -3.476092 11.588425 0.467305 8.382364 0.014004 73 C 3.070910 0.000000 0.000000 0.082961 29.928688 0.37061938E+03 0.84426939E+04 9.553763 7.285180 -0.712571 1.811641 0.996204 26.625754 77.432021 0.500691 0.537012 -0.990333 0.004188 -0.000000 0.000000 0.004188 -0.000000 0.000000 0.000927 -0.030271 0.006127 -0.016157 0.001972 0.014185 11.985931 14.804794 -0.000000 -0.000000 11.158049 -0.499196 9.994951 0.000025 74 N 7.157651 -1.211856 4.740670 -0.235896 34.667672 0.48703997E+03 0.11556667E+05 8.843344 7.112436 0.069579 2.057393 0.998758 27.198869 73.792486 0.662727 0.389496 -1.103051 -0.082498 0.019061 -0.113758 0.141810 0.013643 -0.022234 0.017949 -0.088192 -0.123441 -0.060308 -0.008435 0.068743 10.029147 8.047389 -0.839144 4.496929 10.574146 -0.081044 11.465906 -0.000078 75 N 7.019865 3.684305 12.523333 -0.245551 34.622145 0.51179966E+03 0.12327442E+05 8.874198 7.331463 -0.056798 2.011865 0.998087 27.785737 76.594553 0.645685 0.393833 -1.097166 0.103359 0.099349 -0.015793 0.144232 -0.039320 0.024392 -0.009140 -0.010511 0.134674 -0.063608 0.004800 0.058808 9.843985 11.261792 2.974199 1.849466 9.856472 -2.032158 8.413691 -0.000014 76 N 7.157651 -1.941023 7.860792 -0.235896 34.667667 0.48703993E+03 0.11556665E+05 8.843343 7.112436 0.069578 2.057393 0.998758 27.198868 73.792482 0.662727 0.389496 -1.103051 -0.082498 -0.019061 0.113758 0.141810 -0.013643 0.022234 0.017949 -0.088192 -0.123441 -0.060308 -0.008435 0.068743 10.029145 8.047388 0.839145 -4.496928 10.574145 -0.081046 11.465904 -0.000079 77 N 7.019865 3.889116 0.078129 -0.245551 34.622148 0.51179973E+03 0.12327444E+05 8.874199 7.331464 -0.056798 2.011865 0.998087 27.785739 76.594562 0.645685 0.393833 -1.097166 0.103359 -0.099349 0.015793 0.144232 0.039320 -0.024392 -0.009140 -0.010511 0.134674 -0.063608 0.004800 0.058808 9.843986 11.261793 -2.974199 -1.849466 9.856473 -2.032158 8.413692 -0.000014 78 O 3.998486 3.970583 11.357698 -0.560339 34.674738 0.52633040E+03 0.12536874E+05 8.352745 7.068790 0.767137 2.308097 0.995868 27.027102 69.824665 0.722291 0.356011 -1.145820 -0.002508 -0.019900 -0.001945 0.020151 0.036385 -0.056371 0.021413 -0.038160 0.040570 -0.084215 0.030184 0.054032 9.241815 7.876130 1.081853 1.722678 12.603678 3.168178 7.245636 -0.005751 79 O 4.534320 1.897323 10.988475 -0.561456 34.500853 0.51553342E+03 0.12245863E+05 8.341778 6.956807 0.563114 2.235733 0.997955 27.238314 70.831631 0.732452 0.352042 -1.146255 -0.012405 0.031674 0.014754 0.037078 -0.042848 0.010916 -0.030181 0.018076 0.008471 -0.051177 -0.005866 0.057042 9.326729 10.761904 -3.613101 3.167674 9.895192 -0.765403 7.323091 0.003273 80 O 0.125178 0.142811 6.807310 -0.561814 39.224903 0.55293958E+03 0.13415479E+05 9.266581 7.310999 0.192763 2.116942 0.994976 27.741388 73.785213 0.696419 0.362499 -1.133737 0.038097 -0.023710 0.008034 0.045586 0.029950 0.032423 0.018767 0.059326 0.039934 -0.049315 -0.013934 0.063248 10.941968 9.886663 3.244166 5.371018 9.545583 3.078388 13.393658 0.001078 81 O 1.382360 -0.893635 8.248917 -0.556270 27.042426 0.42853151E+03 0.97159327E+04 6.920710 6.282190 1.013278 2.364802 0.999691 27.005505 68.525742 0.782229 0.345359 -1.152191 -0.001153 0.010898 -0.030831 0.032721 -0.029029 -0.064390 -0.047755 0.027054 -0.002863 -0.095306 0.022345 0.072961 7.094946 5.801200 -1.193634 1.327780 8.960562 -1.251051 6.523075 0.008819 82 O 1.160822 6.260681 11.987771 -0.169270 29.416038 0.34638731E+03 0.74599503E+04 7.747471 5.777568 0.319536 2.245783 0.998161 22.151789 55.104341 0.786996 0.361376 -1.137169 0.038567 -0.073763 0.151642 0.172985 0.088305 0.082915 0.010611 0.145900 -0.132217 -0.109275 -0.057647 0.166922 9.612360 14.007093 6.203831 1.834718 9.427468 0.929720 5.402520 0.000058 83 O 4.558635 9.841621 1.585264 -0.161960 30.097907 0.33368429E+03 0.71045928E+04 7.830398 5.637735 0.595166 2.348857 0.999176 21.687752 53.274674 0.805375 0.357195 -1.142885 -0.006977 0.155491 0.061408 0.167323 -0.080453 0.094820 -0.069609 -0.023791 -0.013061 -0.103327 -0.059949 0.163276 9.865234 10.996022 -3.258618 6.565864 7.545388 -3.061217 11.054291 -0.000011 84 O 0.264765 4.931236 8.156926 -0.381564 29.149312 0.42478027E+03 0.95540542E+04 7.386392 6.260895 1.089888 2.412049 0.999697 25.476531 63.176968 0.786942 0.346051 -1.158327 0.058097 -0.063860 0.004589 0.086455 -0.087564 -0.140579 -0.110852 0.017884 0.041312 -0.226273 0.073884 0.152389 8.068599 6.477623 -3.432245 1.011201 10.727092 -2.212959 7.001083 0.503701 85 O 3.998486 3.602838 1.243764 -0.560339 34.674743 0.52633048E+03 0.12536877E+05 8.352746 7.068791 0.767137 2.308097 0.995868 27.027103 69.824671 0.722291 0.356011 -1.145820 -0.002508 0.019900 0.001945 0.020151 -0.036385 0.056371 0.021413 -0.038160 0.040570 -0.084215 0.030184 0.054032 9.241816 7.876131 -1.081853 -1.722679 12.603680 3.168179 7.245637 -0.005751 86 O 4.534320 5.676098 1.612987 -0.561456 34.500860 0.51553354E+03 0.12245866E+05 8.341779 6.956808 0.563114 2.235732 0.997955 27.238317 70.831640 0.732452 0.352042 -1.146255 -0.012405 -0.031674 -0.014754 0.037078 0.042848 -0.010916 -0.030181 0.018076 0.008471 -0.051177 -0.005866 0.057042 9.326730 10.761905 3.613102 -3.167674 9.895193 -0.765403 7.323092 0.003273 87 O 0.125178 7.430610 5.794152 -0.561814 39.224883 0.55293934E+03 0.13415472E+05 9.266578 7.310998 0.192763 2.116942 0.994976 27.741382 73.785188 0.696419 0.362499 -1.133737 0.038097 0.023710 -0.008034 0.045586 -0.029950 -0.032423 0.018767 0.059326 0.039934 -0.049315 -0.013934 0.063248 10.941963 9.886658 -3.244163 -5.371014 9.545579 3.078385 13.393652 0.001078 88 O 1.382360 8.467056 4.352545 -0.556270 27.042428 0.42853156E+03 0.97159341E+04 6.920711 6.282191 1.013277 2.364802 0.999691 27.005503 68.525741 0.782228 0.345359 -1.152191 -0.001153 -0.010898 0.030831 0.032721 0.029029 0.064390 -0.047755 0.027054 -0.002862 -0.095306 0.022345 0.072961 7.094947 5.801201 1.193634 -1.327780 8.960565 -1.251051 6.523075 0.008820 89 O 1.160822 1.312740 0.613691 -0.169270 29.416043 0.34638736E+03 0.74599517E+04 7.747472 5.777569 0.319535 2.245783 0.998161 22.151791 55.104347 0.786996 0.361376 -1.137169 0.038567 0.073763 -0.151642 0.172985 -0.088305 -0.082915 0.010611 0.145900 -0.132216 -0.109275 -0.057647 0.166923 9.612361 14.007095 -6.203832 -1.834718 9.427469 0.929720 5.402520 0.000058 90 O 4.558635 -2.268200 11.016198 -0.161960 30.097903 0.33368426E+03 0.71045919E+04 7.830397 5.637734 0.595166 2.348857 0.999176 21.687751 53.274670 0.805375 0.357195 -1.142885 -0.006977 -0.155491 -0.061408 0.167323 0.080453 -0.094820 -0.069609 -0.023791 -0.013061 -0.103327 -0.059949 0.163276 9.865233 10.996021 3.258618 -6.565863 7.545388 -3.061217 11.054290 -0.000011 91 O 0.264765 2.642185 4.444536 -0.381565 29.149376 0.42478134E+03 0.95540849E+04 7.386404 6.260904 1.089883 2.412047 0.999697 25.476552 63.177049 0.786942 0.346051 -1.158327 0.058096 0.063861 -0.004589 0.086455 0.087571 0.140579 -0.110848 0.017876 0.041349 -0.226274 0.073884 0.152389 8.068614 6.477634 3.432253 -1.011203 10.727113 -2.212965 7.001094 0.503699 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.992442 The total net atomic charge of the unit cell is 0.000000 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= 19879 The rms potential error without charges in kcal/mol is= 6.09758 The rms potential error with partial charges in kcal/mol is= 1.26703 The RRMSE value at monopole order= 0.20779 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.24469 The RRMSE value at monopole order with cloud penetration is= 0.20413 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60633 The RRMSE value at dipole order= 0.09944 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58112 The RRMSE value at dipole order with cloud penetration= 0.09530 ****************************************************** 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.