148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.256400 0.000000 0.000000 }, { 0.000000 15.210000 0.000000 }, { 0.000000 0.000000 15.210000 }] Zn 6.414307 0.095823 15.105355 0.978418 Zn 3.218900 0.095519 15.105811 0.978497 Zn 16.042314 0.095975 15.105203 0.978494 Zn 12.847100 0.095671 15.105203 0.977995 H 6.919210 14.830815 10.947702 0.100737 H 6.918825 14.796288 8.509387 0.100650 H 6.911700 0.592277 4.055138 0.101029 H 6.910544 0.624675 6.493149 0.100617 H 6.918825 4.252716 0.369603 0.100461 H 6.917862 6.690575 0.405803 0.100615 H 6.917477 11.146801 14.630499 0.102184 H 6.916706 8.709094 14.594451 0.099790 H 2.715538 0.556838 10.944964 0.099974 H 2.718041 0.591213 8.507714 0.100194 H 2.724203 14.797201 4.055899 0.100343 H 2.726514 14.762066 6.493453 0.100466 H 2.717848 11.144823 0.374166 0.101028 H 2.720352 8.708029 0.410974 0.099769 H 2.716885 4.253933 14.635975 0.100190 H 2.719196 6.691335 14.598710 0.100985 H 8.477823 13.280916 0.532502 0.101643 H 8.476475 13.509522 13.968864 0.100820 H 8.468580 1.670210 1.335590 0.100624 H 8.486488 0.019012 2.020649 0.098538 H 8.477823 0.566877 13.022650 0.098222 H 8.475704 1.986274 14.107123 0.101584 H 1.160006 2.005134 14.142562 0.099251 H 1.149992 0.605510 13.032993 0.097314 H 1.161161 13.530208 13.936771 0.103730 H 1.148644 13.270877 0.496302 0.098194 H 1.149222 -0.020686 2.019584 0.097011 H 1.159043 1.642832 1.365097 0.103765 H 16.548565 14.830663 10.947093 0.100773 H 16.547795 14.795680 8.508626 0.100478 H 16.539900 0.591365 4.054226 0.101596 H 16.539515 0.623762 6.492236 0.100567 H 16.546254 4.252716 0.368690 0.100848 H 16.545291 6.690727 0.404434 0.100731 H 16.545099 11.146801 14.628826 0.102109 H 16.543943 8.709094 14.592930 0.099677 H 12.345085 0.557903 10.944660 0.100456 H 12.347204 0.591821 8.507409 0.100139 H 12.352210 14.797657 4.055899 0.100137 H 12.354906 14.762522 6.493301 0.100146 H 12.345856 11.145280 0.373710 0.101020 H 12.348166 8.708333 0.410518 0.099762 H 12.344123 4.254085 14.635975 0.100250 H 12.346626 6.691487 14.598558 0.100924 H 18.106600 13.267227 0.486872 0.101190 H 18.104097 13.535531 13.928862 0.100837 H 18.096972 1.637509 1.370725 0.100890 H 18.113918 -0.028899 2.018367 0.098212 H 18.106023 0.614028 13.033905 0.099399 H 18.104290 2.008633 14.150167 0.101364 H 10.788783 1.982319 14.098149 0.099122 H 10.777229 0.557142 13.021433 0.096590 H 10.789168 13.503742 13.977534 0.103493 H 10.777422 13.285174 0.542389 0.099011 H 10.778192 0.028747 2.021409 0.097403 H 10.787050 1.676446 1.328441 0.103453 C 4.816411 0.089587 12.681946 0.601224 C 4.816988 0.088370 11.164444 -0.033840 C 4.818336 0.088370 8.267243 0.069267 C 4.817181 0.090652 2.319981 0.601601 C 4.817951 0.089283 3.837483 -0.035154 C 4.818529 0.088370 6.734684 0.069774 C 4.817374 2.518776 15.107941 0.603331 C 4.817759 4.035973 15.108245 -0.034754 C 4.818529 6.933174 15.107485 0.070816 C 4.816796 12.880893 15.107180 0.601352 C 4.817566 11.363543 15.107332 -0.034773 C 4.818529 8.466190 15.107485 0.069955 C 8.854863 13.934489 14.924965 -0.090408 C 8.854478 0.639276 1.174212 -0.090413 C 8.853900 0.945910 13.997915 -0.089750 C 0.778151 0.968269 14.015863 -0.089916 C 0.777381 13.938596 14.897891 -0.089630 C 0.777381 0.613419 1.185467 -0.089125 C 5.992784 15.042082 10.428280 -0.094017 C 5.992207 15.033412 9.013598 -0.140251 C 5.989126 0.364279 4.573951 -0.092961 C 5.988163 0.372341 5.988633 -0.140722 C 5.992784 4.772138 0.156663 -0.094909 C 5.991821 6.186820 0.165637 -0.140247 C 5.992014 10.627531 14.846025 -0.094508 C 5.991244 9.212697 14.836747 -0.139572 C 3.642155 0.344811 10.427063 -0.094750 C 3.644081 0.353480 9.012533 -0.139133 C 3.647162 15.023982 4.574407 -0.092815 C 3.648703 15.014704 5.988937 -0.140955 C 3.643696 10.626466 0.158944 -0.094114 C 3.645622 9.212089 0.168375 -0.139907 C 3.643118 4.772746 14.849067 -0.094659 C 3.645044 6.187276 14.839332 -0.140961 C 14.445959 0.089891 12.681490 0.601412 C 14.446536 0.088674 11.163836 -0.034484 C 14.447499 0.088370 8.266787 0.069284 C 14.444996 0.090652 2.319525 0.600404 C 14.445959 0.089283 3.837027 -0.035142 C 14.447307 0.088218 6.734075 0.069565 C 14.444611 2.518928 15.107485 0.602433 C 14.444996 4.036126 15.107637 -0.033956 C 14.445959 6.933326 15.106724 0.070382 C 14.444803 12.881045 15.106420 0.601459 C 14.445381 11.363695 15.106572 -0.034713 C 14.446151 8.466342 15.106724 0.070136 C 18.483063 13.939052 14.894088 -0.090282 C 18.482485 0.610225 1.186380 -0.090208 C 18.482100 0.970854 14.017536 -0.090556 C 10.406351 0.943020 13.995786 -0.088712 C 10.405581 13.934185 14.929071 -0.090174 C 10.405966 0.642927 1.172843 -0.089920 C 15.622140 15.042082 10.427672 -0.093874 C 15.621369 15.033260 9.012990 -0.140198 C 15.617518 0.363823 4.573191 -0.093892 C 15.616748 0.371732 5.987873 -0.140130 C 15.620214 4.772290 0.155750 -0.095497 C 15.619251 6.186972 0.164724 -0.139827 C 15.619636 10.627531 14.844656 -0.094698 C 15.618673 9.212849 14.835530 -0.139545 C 13.271703 0.345419 10.426607 -0.094279 C 13.273244 0.353937 9.012229 -0.139643 C 13.275170 15.024134 4.574103 -0.092732 C 13.277288 15.014856 5.988633 -0.140229 C 13.271511 10.626771 0.158184 -0.094046 C 13.273244 9.212241 0.167766 -0.139776 C 13.270355 4.772898 14.848762 -0.094980 C 13.272281 6.187428 14.839028 -0.141108 N 8.341487 0.102059 15.102770 -0.114468 N 1.290756 0.102363 15.103378 -0.113259 N 17.969687 0.102211 15.102922 -0.114151 N 10.919149 0.102211 15.102770 -0.112394 O 5.922113 13.520473 15.102465 -0.585076 O 3.711093 13.519865 15.111287 -0.584970 O 3.711479 0.086697 1.681009 -0.583621 O 3.709745 0.094910 13.320766 -0.583631 O 3.710131 1.880108 15.103834 -0.585460 O 5.922691 0.096584 1.680553 -0.583059 O 5.922498 0.086545 13.321070 -0.582803 O 5.924424 1.880108 15.111287 -0.585733 O 15.550121 13.520625 15.102009 -0.584960 O 13.339101 13.520017 15.110527 -0.585441 O 13.339293 0.086545 1.680553 -0.582474 O 13.339486 0.095215 13.320310 -0.583134 O 13.337368 1.880412 15.103226 -0.584987 O 15.550506 0.096736 1.679945 -0.582707 O 15.552239 0.086849 13.320462 -0.583556 O 15.551661 1.880260 15.111135 -0.585369 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 6.414307 0.095823 15.105355 0.978418 73.862472 0.10913816E+04 0.30793791E+05 16.208406 12.133390 -0.081318 1.889818 0.994610 43.427388 117.052529 0.429142 0.505847 -1.063166 -0.040354 0.000235 0.000316 0.040356 -0.002346 0.001067 -0.002168 -0.146930 0.149886 -0.098491 0.046944 0.051547 23.057285 29.152236 -0.028283 0.020636 20.043280 0.166380 19.976337 0.000000 2 Zn 3.218900 0.095519 15.105811 0.978497 73.974206 0.10929910E+04 0.30847547E+05 16.219505 12.138225 -0.076230 1.891279 0.994624 43.420602 117.012723 0.429316 0.505505 -1.063450 0.040854 -0.000538 0.000587 0.040861 0.002547 -0.000870 -0.000365 -0.148260 0.151054 -0.099354 0.048899 0.050455 23.078668 29.213874 0.003858 -0.009054 20.034698 -0.129790 19.987431 0.000000 3 Zn 16.042314 0.095975 15.105203 0.978494 73.859081 0.10913183E+04 0.30792188E+05 16.209520 12.133958 -0.082357 1.889506 0.994636 43.429314 117.065884 0.429074 0.505923 -1.063104 -0.040305 0.000030 0.000026 0.040305 -0.002518 0.001339 -0.002453 -0.146400 0.149866 -0.098232 0.046499 0.051733 23.059612 29.151374 -0.026915 0.024228 20.033867 0.168208 19.993596 0.000000 4 Zn 12.847100 0.095671 15.105203 0.977995 73.987044 0.10934354E+04 0.30863152E+05 16.220708 12.140509 -0.075360 1.891494 0.994636 43.426529 117.033543 0.429286 0.505489 -1.063461 0.040911 -0.000746 0.000158 0.040919 0.002590 -0.001060 -0.000169 -0.148687 0.152027 -0.099734 0.049029 0.050705 23.078453 29.211912 0.006148 -0.009624 20.048212 -0.132442 19.975235 0.000000 5 H 6.919210 14.830815 10.947702 0.100737 1.859956 0.14978567E+02 0.16808790E+03 2.284001 2.094163 -1.392441 2.169364 0.996562 4.012023 11.136908 0.497116 1.097949 -0.753797 0.042454 -0.011145 0.020569 0.048472 -0.009673 0.001194 -0.002578 0.037282 -0.009925 -0.019651 -0.003126 0.022776 2.439603 2.842077 -0.191600 0.751717 1.709987 -0.109595 2.766745 0.000000 6 H 6.918825 14.796288 8.509387 0.100650 1.940914 0.16104817E+02 0.18358948E+03 2.344877 2.173588 -1.301062 2.215243 0.996584 3.963762 11.002881 0.488410 1.100094 -0.755245 0.041905 -0.013866 -0.017133 0.047348 -0.011282 -0.000244 0.002290 0.039742 0.007117 -0.024211 0.002512 0.021700 2.443606 2.770176 -0.240558 -0.548950 1.760931 0.073744 2.799711 0.000000 7 H 6.911700 0.592277 4.055138 0.101029 1.769283 0.14049170E+02 0.15549019E+03 2.223573 2.037655 -1.348783 2.191975 0.996144 3.990276 11.078249 0.499358 1.108260 -0.750409 0.043087 0.012664 -0.021616 0.049841 0.011255 -0.001417 -0.003406 0.037278 -0.009417 -0.020687 -0.002852 0.023539 2.379434 2.771374 0.215013 -0.747392 1.664963 -0.131696 2.701965 0.000000 8 H 6.910544 0.624675 6.493149 0.100617 1.938550 0.16082582E+02 0.18323207E+03 2.340589 2.170229 -1.303559 2.214012 0.996400 3.961642 10.985918 0.489524 1.098213 -0.755736 0.041769 0.014407 0.017324 0.047459 0.011975 0.000123 0.002136 0.038687 0.006655 -0.024015 0.002348 0.021667 2.438238 2.755586 0.253388 0.544478 1.764031 0.080269 2.795097 0.000000 9 H 6.918825 4.252716 0.369603 0.100461 1.858320 0.14997327E+02 0.16845104E+03 2.286107 2.097997 -1.398799 2.166150 0.996492 4.030950 11.216244 0.495472 1.100594 -0.752896 0.042968 -0.020163 0.011066 0.048736 -0.000846 0.009685 -0.002693 0.024433 -0.051279 -0.019791 -0.003385 0.023176 2.439762 2.836076 -0.742693 0.206966 2.766497 -0.125262 1.716712 0.000000 10 H 6.917862 6.690575 0.405803 0.100615 1.937703 0.16065696E+02 0.18302101E+03 2.341433 2.170187 -1.293212 2.218305 0.996473 3.962012 10.992147 0.489078 1.099325 -0.755423 0.041965 0.017065 0.013673 0.047321 0.000223 0.011531 0.002116 0.016421 -0.062689 -0.024162 0.002357 0.021805 2.440466 2.763263 0.548605 0.242292 2.798543 0.074550 1.759592 0.000000 11 H 6.917477 11.146801 14.630499 0.102184 1.770641 0.14082652E+02 0.15600142E+03 2.226975 2.041874 -1.388570 2.175446 0.996035 3.996295 11.111101 0.498032 1.110209 -0.749850 0.043314 0.021440 -0.010939 0.049553 0.001324 -0.009584 -0.002446 0.024736 -0.054249 -0.020540 -0.003198 0.023738 2.383217 2.783756 0.749741 -0.198090 2.705224 -0.118351 1.660671 0.000000 12 H 6.916706 8.709094 14.594451 0.099790 1.937797 0.16069789E+02 0.18303376E+03 2.338455 2.168049 -1.297093 2.215659 0.996407 3.965355 10.991472 0.490259 1.096881 -0.756032 0.042259 -0.017392 -0.014199 0.047853 -0.000177 -0.011551 0.002194 0.016445 -0.062172 -0.024031 0.002275 0.021756 2.436641 2.758984 -0.543897 -0.243827 2.793930 0.075632 1.757009 0.000000 13 H 2.715538 0.556838 10.944964 0.099974 1.778636 0.14132547E+02 0.15657234E+03 2.224920 2.038514 -1.391558 2.170003 0.996584 4.008536 11.117859 0.501387 1.102651 -0.751708 -0.042504 0.011521 0.020286 0.048486 -0.010056 -0.000991 0.003159 0.036436 -0.009084 -0.019769 -0.002675 0.022444 2.379564 2.772868 -0.209884 -0.741072 1.664729 0.132096 2.701096 0.000000 14 H 2.718041 0.591213 8.507714 0.100194 1.943758 0.16126699E+02 0.18388922E+03 2.346475 2.174450 -1.303555 2.213835 0.996400 3.966538 11.009719 0.488552 1.099473 -0.755401 -0.041980 0.013465 -0.017475 0.047424 -0.011618 0.000142 -0.002244 0.039422 0.006205 -0.024087 0.002215 0.021873 2.445694 2.772629 -0.241405 0.549842 1.760338 -0.071951 2.804114 0.000000 15 H 2.724203 14.797201 4.055899 0.100343 1.831032 0.14655325E+02 0.16364750E+03 2.263160 2.072953 -1.389866 2.171129 0.996633 4.003336 11.103352 0.498859 1.099549 -0.753147 -0.042195 -0.011256 -0.020445 0.048219 0.009631 0.001514 0.002544 0.036074 -0.009359 -0.019164 -0.003016 0.022180 2.420352 2.820665 0.199887 0.757006 1.694236 0.114354 2.746154 0.000000 16 H 2.726514 14.762066 6.493453 0.100466 1.942936 0.16127735E+02 0.18389349E+03 2.345405 2.174284 -1.305352 2.212988 0.996529 3.964683 11.002294 0.488678 1.099234 -0.755485 -0.041757 -0.014399 0.017281 0.047430 0.011894 -0.000227 -0.002177 0.038648 0.006746 -0.023973 0.002372 0.021601 2.443691 2.760560 0.254602 -0.546898 1.768870 -0.082927 2.801643 0.000000 17 H 2.717848 11.144823 0.374166 0.101028 1.783575 0.14191709E+02 0.15740636E+03 2.232694 2.045962 -1.349163 2.190801 0.996177 3.994997 11.089889 0.499260 1.106093 -0.751055 -0.042989 0.021088 0.009960 0.048907 -0.001030 -0.008549 0.002115 0.023811 -0.051086 -0.019106 -0.003256 0.022362 2.389308 2.791945 -0.751749 -0.191752 2.711224 0.112104 1.664754 0.000000 18 H 2.720352 8.708029 0.410974 0.099769 1.940249 0.16092782E+02 0.18335889E+03 2.340263 2.169414 -1.299860 2.214523 0.996420 3.967678 10.999359 0.490174 1.096693 -0.756073 -0.042156 -0.017269 0.014276 0.047740 0.000211 -0.011373 -0.002253 0.016444 -0.062541 -0.024060 0.002341 0.021718 2.438918 2.760338 0.545231 -0.244271 2.797488 -0.076696 1.758928 0.000000 19 H 2.716885 4.253933 14.635975 0.100190 1.815305 0.14535751E+02 0.16211125E+03 2.253208 2.066384 -1.403421 2.163934 0.996432 4.026780 11.190983 0.498557 1.101580 -0.752191 -0.042479 -0.020198 -0.010867 0.048275 0.000421 0.009547 0.002765 0.023774 -0.050281 -0.019497 -0.003131 0.022627 2.406731 2.798613 0.738411 0.214101 2.730543 0.134746 1.691036 0.000000 20 H 2.719196 6.691335 14.598710 0.100985 1.935537 0.16042366E+02 0.18270503E+03 2.340951 2.169586 -1.299466 2.216343 0.996531 3.958340 10.983630 0.488773 1.100314 -0.755186 -0.041963 0.016904 -0.013801 0.047298 -0.000127 0.011461 -0.002130 0.015965 -0.062090 -0.023969 0.002497 0.021472 2.440146 2.762510 -0.548130 0.242770 2.799083 -0.073853 1.758844 0.000000 21 H 8.477823 13.280916 0.532502 0.101643 1.809537 0.16035599E+02 0.18314502E+03 2.278058 2.200082 -1.164250 2.281784 0.996719 3.938539 11.049489 0.473775 1.131941 -0.747659 -0.014006 -0.029585 0.036865 0.049299 -0.004966 -0.009817 -0.010284 -0.017288 0.008162 -0.018852 0.003063 0.015789 2.367055 2.492255 0.417430 -0.316755 2.414372 -0.414039 2.194537 0.000000 22 H 8.476475 13.509522 13.968864 0.100820 1.767330 0.15573139E+02 0.17661306E+03 2.243194 2.168593 -1.138794 2.296253 0.996105 3.914890 10.953864 0.476923 1.132430 -0.747382 -0.014207 -0.019758 -0.041404 0.048026 -0.005076 0.007991 0.011723 -0.009366 0.015432 -0.016928 0.001122 0.015806 2.326675 2.421953 0.292925 0.423214 2.130400 0.357024 2.427672 0.000000 23 H 8.468580 1.670210 1.335590 0.100624 1.725226 0.15047648E+02 0.16932829E+03 2.208930 2.131874 -1.133004 2.298020 0.996365 3.912299 10.932039 0.480573 1.132624 -0.746764 -0.014189 0.044085 0.010027 0.047385 -0.004711 0.004119 0.010903 -0.015823 -0.006922 -0.013950 -0.001896 0.015845 2.293668 2.369857 -0.504071 -0.123673 2.627771 0.191916 1.883377 0.000000 24 H 8.486488 0.019012 2.020649 0.098538 1.695067 0.14564544E+02 0.16278167E+03 2.180766 2.091743 -1.210114 2.253712 0.996946 3.988631 11.156966 0.486459 1.126552 -0.746752 -0.011251 -0.027189 0.037135 0.047380 0.007811 0.003741 -0.006150 -0.012495 0.039433 -0.017781 0.002232 0.015548 2.282418 2.396060 0.215200 -0.503397 1.889925 -0.337785 2.561268 0.000000 25 H 8.477823 0.566877 13.022650 0.098222 1.590462 0.13396486E+02 0.14688364E+03 2.095770 2.009183 -1.181974 2.264906 0.997304 3.968299 11.056432 0.494361 1.130002 -0.744892 -0.011711 -0.012928 -0.042961 0.046368 0.004730 -0.001252 -0.000893 -0.008436 0.046768 -0.014153 -0.001559 0.015712 2.192110 2.281157 0.155425 0.512929 1.713899 0.213936 2.581273 0.000000 26 H 8.475704 1.986274 14.107123 0.101584 1.704562 0.14767991E+02 0.16541659E+03 2.187973 2.108499 -1.138536 2.291761 0.997092 3.912218 10.909384 0.484386 1.128903 -0.747320 -0.013493 0.044976 0.000204 0.046957 -0.001340 -0.003198 -0.007103 -0.022443 -0.011725 -0.011606 -0.004138 0.015744 2.274641 2.346614 -0.519535 -0.041038 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0.15508185E+03 2.221945 2.036444 -1.348602 2.192629 0.996131 3.986577 11.070211 0.499062 1.109388 -0.750123 0.042922 0.012607 -0.021563 0.049661 0.011225 -0.001427 -0.003270 0.037477 -0.009366 -0.020721 -0.002873 0.023594 2.377613 2.769175 0.213628 -0.746773 1.663522 -0.130624 2.700143 0.000000 36 H 16.539515 0.623762 6.492236 0.100567 1.940475 0.16102161E+02 0.18350696E+03 2.341929 2.171374 -1.304093 2.213666 0.996405 3.963242 10.991127 0.489465 1.098036 -0.755782 0.041797 0.014362 0.017271 0.047451 0.011963 0.000120 0.002144 0.038630 0.006671 -0.023989 0.002355 0.021634 2.439653 2.757859 0.253309 0.544925 1.764582 0.080181 2.796518 0.000000 37 H 16.546254 4.252716 0.368690 0.100848 1.859049 0.15006073E+02 0.16857592E+03 2.287303 2.099155 -1.401731 2.165363 0.996540 4.028061 11.209541 0.495136 1.101167 -0.752789 0.042766 -0.020121 0.011119 0.048553 -0.000820 0.009688 -0.002653 0.024340 -0.051029 -0.019710 -0.003385 0.023095 2.441001 2.837542 -0.743102 0.205755 2.768006 -0.124023 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2.168549 -1.298132 2.215255 0.996433 3.967345 10.997080 0.490341 1.096503 -0.756115 -0.042173 -0.017292 0.014303 0.047771 0.000193 -0.011365 -0.002295 0.016542 -0.062678 -0.024101 0.002323 0.021777 2.437833 2.759052 0.544731 -0.244336 2.796139 -0.076725 1.758308 0.000000 47 H 12.344123 4.254085 14.635975 0.100250 1.816636 0.14553932E+02 0.16235423E+03 2.254017 2.067547 -1.401398 2.164923 0.996425 4.025328 11.185966 0.498495 1.101443 -0.752263 -0.042539 -0.020250 -0.010869 0.048350 0.000458 0.009508 0.002693 0.023919 -0.050155 -0.019415 -0.003246 0.022661 2.407127 2.798725 0.737029 0.213307 2.730567 0.133990 1.692088 0.000000 48 H 12.346626 6.691487 14.598558 0.100924 1.933427 0.16020093E+02 0.18238747E+03 2.339202 2.168042 -1.297222 2.217385 0.996509 3.956707 10.977073 0.488961 1.100276 -0.755195 -0.042067 0.016836 -0.013869 0.047386 -0.000129 0.011392 -0.002150 0.015804 -0.062161 -0.023963 0.002591 0.021372 2.438306 2.760292 -0.547678 0.242273 2.796970 -0.073796 1.757655 0.000000 49 H 18.106600 13.267227 0.486872 0.101190 1.803566 0.15947882E+02 0.18189258E+03 2.270929 2.191901 -1.166176 2.279560 0.996816 3.944928 11.059597 0.475362 1.129718 -0.748031 -0.013521 -0.030243 0.036266 0.049119 -0.004916 -0.009967 -0.010088 -0.018352 0.007466 -0.019117 0.003234 0.015884 2.361221 2.486800 0.427400 -0.307684 2.430787 -0.411468 2.166077 0.000000 50 H 18.104097 13.535531 13.928862 0.100837 1.768772 0.15589983E+02 0.17681892E+03 2.242298 2.168051 -1.133826 2.297898 0.996150 3.916626 10.952511 0.477637 1.130641 -0.747817 -0.014371 -0.019164 -0.041614 0.048016 -0.005220 0.007626 0.011666 -0.008818 0.017022 -0.016739 0.000959 0.015781 2.325239 2.418317 0.278660 0.430926 2.107495 0.346797 2.449905 0.000000 51 H 18.096972 1.637509 1.370725 0.100890 1.731310 0.15128721E+02 0.17045947E+03 2.215012 2.138612 -1.134501 2.298094 0.996238 3.909238 10.928419 0.479506 1.133687 -0.746632 -0.014365 0.043913 0.010854 0.047460 -0.004898 0.004324 0.010969 -0.015263 -0.005927 -0.014163 -0.001506 0.015668 2.299031 2.375975 -0.498878 -0.137893 2.618401 0.209023 1.902718 0.000000 52 H 18.113918 -0.028899 2.018367 0.098212 1.708107 0.14719695E+02 0.16488620E+03 2.189845 2.101543 -1.197166 2.258901 0.996974 3.988146 11.153594 0.485972 1.125147 -0.747283 -0.011325 -0.028227 0.036981 0.047881 0.008307 0.003858 -0.006612 -0.012250 0.037574 -0.017972 0.002621 0.015351 2.290770 2.406447 0.223256 -0.498800 1.912307 -0.347577 2.553556 0.000000 53 H 18.106023 0.614028 13.033905 0.099399 1.594707 0.13449862E+02 0.14759589E+03 2.099964 2.013885 -1.191763 2.262596 0.997214 3.957333 11.025827 0.493591 1.130792 -0.744862 -0.011776 -0.011542 -0.043162 0.046205 0.004368 -0.001309 -0.001424 -0.007935 0.045971 -0.013576 -0.001955 0.015531 2.195672 2.282962 0.146970 0.513753 1.711545 0.199303 2.592508 0.000000 54 H 18.104290 2.008633 14.150167 0.101364 1.688014 0.14571169E+02 0.16269452E+03 2.173782 2.094043 -1.137727 2.292060 0.997058 3.908401 10.887803 0.486093 1.128516 -0.747251 -0.013365 0.045373 0.001218 0.047316 -0.000965 -0.003288 -0.006686 -0.022173 -0.011530 -0.011405 -0.003935 0.015340 2.261005 2.333179 -0.517893 -0.051955 2.697697 0.034691 1.752140 0.000000 55 H 10.788783 1.982319 14.098149 0.099122 1.614057 0.13689296E+02 0.15078428E+03 2.116490 2.032627 -1.144696 2.287080 0.997017 3.931202 10.948942 0.491321 1.131790 -0.745207 0.013090 0.044665 0.000680 0.046549 0.001179 0.003337 -0.007142 -0.021995 -0.013200 -0.011526 -0.004206 0.015731 2.209243 2.281818 0.529602 0.019228 2.634169 0.008358 1.711742 0.000000 56 H 10.777229 0.557142 13.021433 0.096590 1.558719 0.13030673E+02 0.14205480E+03 2.073641 1.985133 -1.191824 2.260284 0.997164 3.984305 11.111958 0.495420 1.134080 -0.743344 0.011114 -0.014385 -0.042743 0.046448 -0.004786 0.001702 -0.000275 -0.008328 0.045967 -0.014075 -0.001372 0.015447 2.173236 2.259378 -0.127624 -0.519941 1.692749 0.196743 2.567580 0.000000 57 H 10.789168 13.503742 13.977534 0.103493 1.836369 0.16463807E+02 0.18911115E+03 2.303192 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0.676575 0.364639 -1.130762 -0.051914 0.001441 -0.017627 0.054844 -0.000882 -0.068252 0.004293 -0.074361 -0.123618 -0.098294 0.039810 0.058484 12.876604 14.267622 0.127564 -6.899950 6.453857 0.043250 17.908332 0.000000 139 O 5.922498 0.086545 13.321070 -0.582803 42.807224 0.60619686E+03 0.15058164E+05 9.863529 7.665165 0.076365 2.064134 0.997053 28.452020 76.713566 0.678402 0.363463 -1.132343 -0.053266 0.001217 0.017562 0.056100 0.003506 0.068610 0.000960 -0.077228 -0.123237 -0.099159 0.039440 0.059719 12.835022 14.019296 0.117031 6.906072 6.491023 0.074808 17.994747 0.000000 140 O 5.924424 1.880108 15.111287 -0.585733 43.013781 0.61036213E+03 0.15186820E+05 9.892228 7.688527 0.065963 2.059088 0.997259 28.529453 76.973162 0.677793 0.363187 -1.132618 -0.054975 -0.017928 -0.000203 0.057824 -0.070152 -0.002361 0.002389 0.017523 0.181315 -0.100916 0.039930 0.060986 12.879560 13.955042 -6.975544 -0.046931 18.141245 0.068703 6.542393 0.000000 141 O 15.550121 13.520625 15.102009 -0.584960 43.362300 0.61095987E+03 0.15213611E+05 9.965970 7.706075 0.037491 2.049408 0.997434 28.573487 77.258067 0.674841 0.364490 -1.130995 -0.052216 0.017165 -0.001065 0.054975 0.067568 0.002000 0.002978 0.025298 0.172046 -0.097422 0.039408 0.058015 13.014911 14.553494 6.952873 -0.059109 18.014572 0.051386 6.476667 0.000000 142 O 13.339101 13.520017 15.110527 -0.585441 43.497384 0.61326991E+03 0.15282344E+05 9.980278 7.716748 0.034745 2.048626 0.997455 28.570172 77.224549 0.675024 0.364123 -1.131516 0.051746 0.016311 0.000588 0.054259 -0.067653 -0.000009 -0.001716 0.024078 0.171503 -0.097311 0.040062 0.057249 13.034325 14.582195 -6.963820 0.038426 18.034218 -0.064410 6.486562 0.000000 143 O 13.339293 0.086545 1.680553 -0.582474 42.977251 0.60695053E+03 0.15083412E+05 9.895639 7.674131 0.061165 2.059308 0.997145 28.457083 76.774449 0.677366 0.363862 -1.131895 0.052081 0.000250 -0.017487 0.054939 -0.001550 0.067108 -0.000296 -0.072913 -0.125041 -0.097014 0.039605 0.057409 12.891739 14.277205 -0.112934 6.905342 6.465793 -0.079633 17.932219 0.000000 144 O 13.339486 0.095215 13.320310 -0.583134 42.609248 0.60292109E+03 0.14961344E+05 9.842966 7.650445 0.070326 2.062169 0.997002 28.467112 76.795540 0.678034 0.364036 -1.131533 0.053673 0.002431 0.017911 0.056635 -0.002321 -0.068759 -0.003969 -0.076221 -0.124508 -0.099372 0.040348 0.059024 12.806730 14.006402 -0.126714 -6.895936 6.478015 -0.048048 17.935774 0.000000 145 O 13.337368 1.880412 15.103226 -0.584987 42.912023 0.60881375E+03 0.15139695E+05 9.878354 7.679712 0.070278 2.060082 0.997330 28.524027 76.953566 0.678011 0.363276 -1.132472 0.055761 -0.018033 -0.001868 0.058634 0.071365 0.001483 -0.003125 0.017465 0.179222 -0.101836 0.041975 0.059861 12.856023 13.941974 6.958552 0.048726 18.094575 -0.064300 6.531520 0.000000 146 O 15.550506 0.096736 1.679945 -0.582707 42.807390 0.60365928E+03 0.14988310E+05 9.883326 7.661789 0.049835 2.055350 0.997173 28.494112 76.958698 0.676465 0.364670 -1.130734 -0.052059 0.001354 -0.017238 0.054856 -0.001266 -0.068356 0.004148 -0.073826 -0.123635 -0.098277 0.039973 0.058304 12.881588 14.282504 0.124356 -6.898009 6.451786 0.042479 17.910473 0.000000 147 O 15.552239 0.086849 13.320462 -0.583556 42.853459 0.60696326E+03 0.15082158E+05 9.871180 7.670194 0.074841 2.063456 0.997049 28.466985 76.769731 0.678146 0.363481 -1.132315 -0.053065 0.001194 0.017473 0.055881 0.003382 0.068469 0.001034 -0.078489 -0.122639 -0.099207 0.039001 0.060206 12.847644 14.020441 0.113602 6.916421 6.498910 0.074275 18.023582 0.000000 148 O 15.551661 1.880260 15.111135 -0.585369 42.992566 0.61005028E+03 0.15177101E+05 9.888905 7.686530 0.067205 2.059567 0.997242 28.522862 76.950059 0.677886 0.363184 -1.132622 -0.054878 -0.017826 -0.000058 0.057701 -0.070314 -0.002804 0.002449 0.017987 0.180931 -0.101042 0.040047 0.060994 12.873919 13.953249 -6.970741 -0.053725 18.129316 0.067996 6.539191 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000013 The total net atomic charge of the unit cell is 0.000006 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= 562889 The rms potential error without charges in kcal/mol is= 3.77101 The rms potential error with partial charges in kcal/mol is= 0.48573 The RRMSE value at monopole order= 0.12881 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48848 The RRMSE value at monopole order with cloud penetration is= 0.12954 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26592 The RRMSE value at dipole order= 0.07052 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25127 The RRMSE value at dipole order with cloud penetration= 0.06663 ****************************************************** 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.