148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.071000 0.000000 0.000000 }, { 1.276015 15.211575 0.000000 }, { 1.129891 0.352282 15.305308 }] Zn 14.337442 12.917615 9.190531 0.838489 Zn 11.435417 13.161535 9.398837 0.832423 Zn 2.139464 2.646242 6.114777 0.838489 Zn 5.041489 2.402322 5.906471 0.832423 H 14.851789 12.015949 13.496221 0.110270 H 13.845537 11.519893 0.469873 0.106920 H 10.395440 13.375074 0.772918 0.103996 H 10.384106 12.605271 2.883520 0.108983 H 11.274786 13.684451 13.817632 0.113038 H 10.607980 12.814053 5.147175 0.112878 H 14.579415 12.802668 4.718626 0.110994 H 14.358417 12.583097 2.448849 0.113343 H 13.878045 1.929442 9.411234 0.112762 H 9.877427 2.372732 9.438783 0.117111 H 10.148815 4.649518 9.421948 0.108554 H 14.133401 4.195684 9.398990 0.114176 H 14.076138 6.237355 8.353637 0.109904 H 14.369092 8.480816 8.342923 0.112137 H 2.517211 14.946956 9.255120 0.105312 H 2.569817 11.054619 9.400520 0.101715 H 4.846778 11.047570 9.490821 0.128137 H 4.752668 15.052275 9.204612 0.127480 H 6.960283 11.253209 10.230068 0.127920 H 6.845111 14.921730 8.555667 0.130022 H 9.187677 11.170352 9.934675 0.121010 H 9.105311 15.001353 8.644438 0.105700 H 10.921684 8.936938 10.315778 0.112784 H 10.648709 6.659054 10.350980 0.111984 H 1.625117 3.547908 1.809087 0.110270 H 2.631369 4.043964 14.835435 0.106920 H 6.081466 2.188783 14.532390 0.103996 H 6.092800 2.958586 12.421788 0.108983 H 5.202120 1.879406 1.487676 0.113038 H 5.868926 2.749804 10.158133 0.112878 H 1.897491 2.761189 10.586682 0.110994 H 2.118489 2.980760 12.856459 0.113343 H 2.598861 13.634415 5.894074 0.112762 H 6.599479 13.191125 5.866525 0.117111 H 6.328091 10.914339 5.883360 0.108554 H 2.343505 11.368173 5.906318 0.114176 H 2.400768 9.326502 6.951671 0.109904 H 2.107814 7.083041 6.962385 0.112138 H 13.959695 0.616901 6.050188 0.105312 H 13.907089 4.509238 5.904788 0.101715 H 11.630128 4.516287 5.814487 0.128137 H 11.724238 0.511582 6.100696 0.127480 H 9.516623 4.310648 5.075240 0.127920 H 9.631795 0.642127 6.749641 0.130022 H 7.289229 4.393505 5.370633 0.121010 H 7.371595 0.562504 6.660870 0.105700 H 5.555222 6.626919 4.989530 0.112784 H 5.828197 8.904803 4.954328 0.111984 C 12.967199 12.937218 11.886102 0.603331 C 13.050642 12.864803 13.366125 -0.019805 C 14.148175 12.348680 14.007418 -0.102737 C 13.116733 11.950665 0.085710 -0.151136 C 11.079278 13.011815 0.257129 -0.153116 C 12.793935 13.011228 6.708316 0.582731 C 12.630179 12.862230 5.191560 -0.041806 C 11.238507 12.650128 3.246256 -0.153274 C 12.059303 13.355385 14.192612 -0.101291 C 11.367287 12.780427 4.611489 -0.105190 C 13.727244 12.772882 4.349769 -0.105075 C 13.596223 12.637878 2.978413 -0.144885 C 12.339561 12.582927 2.375384 0.074887 C 12.181030 12.512424 0.898422 0.084957 C 11.680520 0.411826 9.366848 0.592303 C 11.866380 1.899089 9.414295 -0.033164 C 13.124381 2.473981 9.409703 -0.097916 C 10.733129 2.739014 9.425009 -0.109967 C 10.902013 4.103352 9.418887 -0.158843 C 13.273805 3.839874 9.405112 -0.142642 C 12.190398 4.711533 9.406642 0.068246 C 12.364021 6.174076 9.371440 0.077846 C 13.437297 6.774638 8.763819 -0.148956 C 13.604971 8.124827 8.737800 -0.102778 C 12.677253 8.966258 9.276547 -0.019516 C 3.000035 14.151638 9.265833 0.105894 C 3.019963 11.867733 9.369910 0.111224 C 4.392606 11.855065 9.414295 -0.183590 C 5.116306 13.062729 9.342360 0.109771 C 4.336810 14.223026 9.261242 -0.165130 C 6.585180 13.082821 9.356135 0.111348 C 7.392591 11.977424 9.839783 -0.172548 C 7.310515 14.190268 8.895445 -0.167162 C 8.715113 11.951042 9.751012 0.091326 C 8.662943 14.233565 8.926056 0.099444 C 12.831586 10.453070 9.238284 0.595126 C 11.557495 8.389218 9.914779 -0.104337 C 11.401676 7.025445 9.945389 -0.155486 C 3.509707 2.626639 3.419206 0.603331 C 3.426264 2.699054 1.939183 -0.019805 C 2.328731 3.215177 1.297890 -0.102737 C 3.360173 3.613192 15.219598 -0.151136 C 5.397628 2.552042 15.048179 -0.153116 C 3.682971 2.552629 8.596992 0.582731 C 3.846727 2.701627 10.113748 -0.041806 C 5.238399 2.913729 12.059052 -0.153274 C 4.417603 2.208472 1.112696 -0.101291 C 5.109619 2.783430 10.693819 -0.105190 C 2.749662 2.790975 10.955539 -0.105075 C 2.880683 2.925979 12.326895 -0.144886 C 4.137345 2.980930 12.929924 0.074887 C 4.295876 3.051433 14.406886 0.084957 C 4.796386 15.152031 5.938460 0.592303 C 4.610526 13.664768 5.891013 -0.033164 C 3.352525 13.089876 5.895605 -0.097916 C 5.743777 12.824843 5.880299 -0.109967 C 5.574893 11.460505 5.886421 -0.158843 C 3.203101 11.723983 5.900196 -0.142642 C 4.286508 10.852324 5.898666 0.068246 C 4.112885 9.389781 5.933868 0.077846 C 3.039609 8.789219 6.541489 -0.148956 C 2.871935 7.439030 6.567508 -0.102778 C 3.799653 6.597599 6.028761 -0.019516 C 13.476871 1.412219 6.039475 0.105893 C 13.456943 3.696124 5.935398 0.111224 C 12.084300 3.708792 5.891013 -0.183590 C 11.360600 2.501128 5.962948 0.109771 C 12.140096 1.340831 6.044066 -0.165130 C 9.891726 2.481036 5.949173 0.111348 C 9.084315 3.586433 5.465525 -0.172548 C 9.166391 1.373589 6.409863 -0.167162 C 7.761793 3.612815 5.554296 0.091326 C 7.813963 1.330292 6.379252 0.099444 C 3.645320 5.110787 6.067024 0.595126 C 4.919411 7.174639 5.390529 -0.104337 C 5.075230 8.538412 5.359919 -0.155487 N 2.307920 12.979283 9.285730 -0.189967 N 9.394371 13.145506 9.369910 -0.205039 N 14.168986 2.584574 6.019578 -0.189967 N 7.082535 2.418351 5.935398 -0.205039 O 11.770703 15.164018 9.301036 -0.559105 O 14.001992 14.921014 9.383684 -0.560592 O 13.987956 12.666164 11.212669 -0.562131 O 11.826774 13.230212 11.397863 -0.565878 O 11.790613 11.141107 9.457150 -0.563937 O 13.973174 10.924936 8.987277 -0.550184 O 11.726796 13.059877 7.367975 -0.565271 O 13.962137 13.074579 7.147579 -0.544020 O 4.706203 0.399839 6.004272 -0.559105 O 2.474914 0.642843 5.921624 -0.560592 O 2.488950 2.897693 4.092639 -0.562131 O 4.650132 2.333645 3.907445 -0.565878 O 4.686293 4.422750 5.848158 -0.563937 O 2.503732 4.638921 6.318031 -0.550184 O 4.750110 2.503980 7.937333 -0.565271 O 2.514769 2.489278 8.157729 -0.544020 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 14.337442 12.917615 9.190531 0.838489 105.847565 0.20176833E+04 0.65449781E+05 18.562292 14.940985 0.330925 1.956470 0.996402 47.403265 130.803555 0.455108 0.414894 -1.133110 0.009824 -0.004126 -0.000372 0.010662 0.000695 -0.001432 -0.000322 -0.172721 0.119947 -0.106368 0.039992 0.066376 24.148769 26.064181 1.720610 -0.379334 23.891825 -0.610258 22.490302 0.000000 2 Zn 11.435417 13.161535 9.398837 0.832423 111.052301 0.20640049E+04 0.67375345E+05 19.035654 15.000452 0.244716 1.926890 0.996448 47.833588 132.677081 0.458972 0.408817 -1.136589 -0.014530 -0.004039 0.006774 0.016533 0.008175 -0.000287 -0.002999 -0.175194 0.112706 -0.106762 0.037285 0.069477 25.233467 27.851131 -0.103725 1.951903 24.288035 -1.202307 23.561237 0.000001 3 Zn 2.139464 2.646242 6.114777 0.838489 105.847575 0.20176834E+04 0.65449785E+05 18.562295 14.940987 0.330925 1.956470 0.996402 47.403269 130.803577 0.455108 0.414894 -1.133110 -0.009824 0.004126 0.000372 0.010662 0.000695 -0.001432 -0.000322 -0.172721 0.119947 -0.106368 0.039992 0.066376 24.148774 26.064185 1.720616 -0.379335 23.891831 -0.610259 22.490307 0.000000 4 Zn 5.041489 2.402322 5.906471 0.832423 111.052304 0.20640049E+04 0.67375348E+05 19.035654 15.000452 0.244716 1.926890 0.996448 47.833589 132.677083 0.458972 0.408817 -1.136589 0.014530 0.004039 -0.006774 0.016533 0.008175 -0.000287 -0.002999 -0.175194 0.112706 -0.106762 0.037285 0.069477 25.233467 27.851129 -0.103724 1.951903 24.288035 -1.202307 23.561238 0.000001 5 H 14.851789 12.015949 13.496221 0.110270 1.196102 0.87564172E+01 0.86251720E+02 1.733369 1.632710 -1.014935 2.392570 0.998065 3.314625 8.728690 0.544681 1.141623 -0.743632 0.031076 -0.012912 -0.020807 0.039565 -0.012958 -0.001665 0.001424 0.020201 -0.003998 -0.015784 -0.001553 0.017337 1.777800 1.819681 -0.235173 -0.388556 1.448408 0.181054 2.065312 0.000001 6 H 13.845537 11.519893 0.469873 0.106920 1.189312 0.87113769E+01 0.85577840E+02 1.719782 1.624220 -0.871629 2.457348 0.998965 3.282181 8.592339 0.549032 1.135623 -0.745653 0.026672 -0.019574 0.013339 0.035672 -0.015791 -0.000962 -0.000437 0.013193 0.014804 -0.019613 0.004935 0.014678 1.743784 1.812274 -0.305776 0.324473 1.509391 -0.128949 1.909688 0.000000 7 H 10.395440 13.375074 0.772918 0.103996 1.185798 0.85970217E+01 0.84296600E+02 1.722212 1.616643 -0.946139 2.420840 0.998476 3.318990 8.721296 0.547940 1.140017 -0.743867 -0.027285 0.014440 0.017696 0.035583 -0.013583 0.000852 0.001755 0.021668 0.011901 -0.019520 0.004129 0.015391 1.768533 1.799817 -0.257899 -0.334887 1.423126 0.178570 2.082654 0.000001 8 H 10.384106 12.605271 2.883520 0.108983 1.167195 0.85086990E+01 0.83278992E+02 1.711515 1.614907 -0.934882 2.431014 0.998615 3.288415 8.654652 0.544466 1.149379 -0.741781 -0.035205 -0.002066 -0.010761 0.036871 0.001204 -0.001429 0.002346 0.033091 0.014392 -0.019228 0.004845 0.014382 1.748236 2.069834 0.051601 0.293091 1.311650 0.026352 1.863223 0.000001 9 H 11.274786 13.684451 13.817632 0.113038 1.200010 0.87522026E+01 0.86252277E+02 1.742219 1.636688 -1.015742 2.395043 0.998038 3.307719 8.729957 0.541511 1.147745 -0.742186 -0.033935 0.013882 -0.015133 0.039665 -0.012654 -0.000876 0.000062 0.022979 -0.006341 -0.016042 -0.002141 0.018182 1.785843 2.010735 -0.277345 0.371040 1.432921 -0.132003 1.913874 0.000002 10 H 10.607980 12.814053 5.147175 0.112878 1.098906 0.78053555E+01 0.75158243E+02 1.673457 1.567869 -0.951802 2.424358 0.998676 3.292201 8.742794 0.538597 1.181023 -0.732905 -0.033621 -0.000950 0.021287 0.039805 0.000587 -0.003221 0.000788 0.031926 -0.005998 -0.015031 -0.002471 0.017501 1.742512 1.989565 -0.031475 -0.426881 1.336778 0.072294 1.901194 0.000001 11 H 14.579415 12.802668 4.718626 0.110994 1.000396 0.68562828E+01 0.65027132E+02 1.670989 1.540804 -1.051309 2.380790 0.996736 3.523895 9.826291 0.497351 1.298486 -0.703486 0.035976 0.000256 0.013237 0.038335 0.000396 0.000079 0.000449 0.026819 0.000771 -0.013558 0.000271 0.013287 1.767163 2.231982 -0.006012 0.485609 1.315236 0.039260 1.754272 0.000001 12 H 14.358417 12.583097 2.448849 0.113343 1.152934 0.84922810E+01 0.83082947E+02 1.699644 1.616670 -0.884930 2.457879 0.998958 3.257989 8.574359 0.542461 1.154117 -0.740976 0.032385 -0.001244 -0.018685 0.037409 0.000468 -0.001002 0.001339 0.031583 0.010662 -0.017662 0.003549 0.014113 1.717538 1.869549 -0.033036 -0.281125 1.310366 0.090021 1.972700 0.000001 13 H 13.878045 1.929442 9.411234 0.112762 1.054122 0.74653045E+01 0.72610887E+02 1.755432 1.628351 -1.212163 2.306346 0.994759 3.661669 10.473724 0.472794 1.331925 -0.696283 0.031855 -0.021589 0.000761 0.038489 -0.006991 0.000737 -0.000753 0.007064 -0.027625 -0.009267 -0.003218 0.012485 1.863544 2.216580 -0.441367 0.066385 1.988596 -0.000700 1.385458 0.000001 14 H 9.877427 2.372732 9.438783 0.117111 1.104944 0.79177401E+01 0.76923251E+02 1.714474 1.606157 -1.020850 2.395226 0.998060 3.366949 9.139363 0.515993 1.221816 -0.722838 -0.037502 -0.012220 0.004780 0.039731 -0.001802 -0.003418 -0.001792 0.021387 -0.046691 -0.016195 -0.002740 0.018935 1.800085 2.260604 0.411479 -0.009372 1.764921 0.013724 1.374730 0.000001 15 H 10.148815 4.649518 9.421948 0.108554 1.156618 0.85019550E+01 0.83402583E+02 1.717519 1.627679 -0.901958 2.445597 0.998773 3.312529 8.798865 0.534312 1.168558 -0.736894 -0.032459 0.018242 0.001372 0.037259 0.000136 -0.001288 -0.000343 0.010599 -0.056011 -0.018725 0.004038 0.014687 1.758531 1.971024 -0.319822 -0.017036 1.974715 0.070473 1.329852 0.000002 16 H 14.133401 4.195684 9.398990 0.114176 1.090256 0.79516210E+01 0.78176754E+02 1.770294 1.664211 -1.001289 2.405477 0.997477 3.542154 10.020478 0.476971 1.306148 -0.703221 0.035275 0.012008 -0.000331 0.037265 0.004143 0.000185 0.000771 0.006584 -0.041052 -0.013718 0.001575 0.012143 1.842856 2.270792 0.241142 0.060230 1.864649 -0.037121 1.393127 0.000001 17 H 14.076138 6.237355 8.353637 0.109904 1.073041 0.75699012E+01 0.73361347E+02 1.732729 1.607687 -1.005040 2.399742 0.997334 3.521838 9.824640 0.493611 1.280395 -0.708203 0.025325 -0.018472 -0.014134 0.034385 -0.001583 -0.010107 0.001874 -0.002253 -0.024423 -0.014160 0.004117 0.010043 1.815873 1.811901 -0.314395 -0.320423 2.129560 0.231424 1.506160 0.000001 18 H 14.369092 8.480816 8.342923 0.112137 1.061296 0.73882460E+01 0.71019088E+02 1.704795 1.575734 -1.024722 2.393598 0.996906 3.480914 9.605258 0.505611 1.260247 -0.712502 0.031409 0.011921 -0.014936 0.036766 -0.000274 -0.011420 -0.002113 0.010412 -0.017832 -0.012685 -0.001896 0.014581 1.780740 2.047486 0.346311 -0.407438 1.819826 -0.138761 1.474908 0.000001 19 H 2.517211 14.946956 9.255120 0.105312 1.043911 0.72089565E+01 0.69417149E+02 1.743631 1.599849 -0.988196 2.413186 0.997958 3.540359 10.033221 0.477744 1.331425 -0.697257 -0.020142 0.042027 -0.000465 0.046606 -0.002443 -0.000018 0.000365 -0.015856 -0.030909 -0.010309 -0.003144 0.013453 1.856992 2.014330 -0.540534 -0.002340 2.210336 0.015610 1.346311 0.000001 20 H 2.569817 11.054619 9.400520 0.101715 1.241426 0.87865088E+01 0.87415777E+02 1.852079 1.691261 -0.851026 2.477573 0.999289 3.366940 9.180161 0.504308 1.220777 -0.724636 -0.020751 -0.042849 0.003183 0.047715 -0.001461 -0.000498 -0.005051 -0.016609 -0.043348 -0.015315 -0.001148 0.016463 1.967582 2.052362 0.597798 -0.044427 2.400217 0.006916 1.450166 0.000001 21 H 4.846778 11.047570 9.490821 0.128137 1.093393 0.79969865E+01 0.77299892E+02 1.661603 1.586503 -0.845611 2.487544 0.999417 3.184556 8.411927 0.536867 1.180285 -0.734650 0.014981 -0.033599 0.002024 0.036843 -0.001893 0.000440 -0.003758 -0.012134 -0.049995 -0.017116 0.001978 0.015138 1.690408 1.793776 -0.289562 0.072545 1.948032 -0.045146 1.329417 0.000001 22 H 4.752668 15.052275 9.204612 0.127480 0.936659 0.66800919E+01 0.63832083E+02 1.686956 1.592368 -1.264727 2.294319 0.993944 3.672218 10.758995 0.450312 1.423429 -0.677959 0.014771 0.030946 -0.005930 0.034800 0.002396 -0.000507 -0.004204 0.000897 -0.030658 -0.011326 0.003215 0.008111 1.754978 1.777599 0.336375 -0.027475 2.148002 0.004007 1.339334 0.000001 23 H 6.960283 11.253209 10.230068 0.127920 1.030265 0.73177989E+01 0.68635578E+02 1.546172 1.476015 -0.818035 2.500234 0.999522 3.042746 7.714543 0.584931 1.116432 -0.750873 -0.012560 -0.027530 0.020341 0.036461 -0.000837 -0.003933 -0.012220 -0.004249 -0.027090 -0.016499 0.003052 0.013447 1.567571 1.698197 0.247778 -0.106258 1.658071 -0.237689 1.346444 0.000000 24 H 6.845111 14.921730 8.555667 0.130022 0.914425 0.64514474E+01 0.61212901E+02 1.668569 1.570563 -1.281617 2.284820 0.994279 3.691803 10.835958 0.450231 1.433788 -0.675625 -0.016639 0.028967 -0.014304 0.036339 -0.000692 0.000554 -0.006488 0.002155 -0.037870 -0.014736 0.006538 0.008198 1.744176 1.941508 -0.329202 0.144649 1.847666 -0.224333 1.443354 0.000001 25 H 9.187677 11.170352 9.934675 0.121010 1.096410 0.73457838E+01 0.69747175E+02 1.684265 1.527881 -0.902347 2.463733 0.999140 3.206330 8.486632 0.541309 1.191715 -0.730426 0.018188 -0.043890 0.008578 0.048278 0.001814 -0.001244 -0.010208 -0.017571 -0.037910 -0.016016 -0.002650 0.018667 1.799990 2.018958 -0.598345 0.125229 2.056678 -0.172248 1.324333 0.000001 26 H 9.105311 15.001353 8.644438 0.105700 1.094307 0.74985717E+01 0.72769709E+02 1.784196 1.620072 -1.029573 2.394594 0.997251 3.551304 10.035380 0.480854 1.312566 -0.701198 0.019355 0.039472 -0.012536 0.045715 -0.000183 -0.002173 -0.005158 -0.005757 -0.027534 -0.011007 0.002046 0.008961 1.908538 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0.42597738E+03 0.99912197E+04 9.850117 6.928756 0.061807 1.985960 0.999730 29.808918 86.367189 0.617901 0.422625 -1.057363 0.008429 -0.004341 -0.029775 0.031248 -0.019024 -0.028763 0.011856 0.034794 -0.019471 -0.024737 -0.022346 0.047083 13.139786 9.130679 -1.712341 2.535913 5.799167 -0.035389 24.489512 0.000003 58 C 12.793935 13.011228 6.708316 0.582731 23.908785 0.25903951E+03 0.54186848E+04 7.708311 5.733925 -0.011978 2.049192 0.999469 22.754361 64.307912 0.615189 0.475959 -1.016294 0.007053 -0.010078 0.066117 0.067252 0.002199 -0.004579 -0.013113 -0.136344 -0.211561 -0.071999 -0.032463 0.104462 9.564560 9.488185 -0.017231 0.607877 4.838657 0.666192 14.366838 0.000001 59 C 12.630179 12.862230 5.191560 -0.041806 39.119561 0.45745242E+03 0.10807034E+05 9.999025 7.084673 0.049071 2.013130 0.999363 27.680632 77.746433 0.630116 0.411457 -1.075828 -0.008342 -0.016669 -0.041750 0.045722 0.002257 -0.001512 -0.006707 0.011876 -0.006634 -0.010392 0.001986 0.008405 13.080368 10.866831 0.128816 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0.53912133E+03 0.12974097E+05 8.756165 7.161105 0.253557 2.121413 0.998094 27.924481 73.532024 0.713527 0.356701 -1.140389 0.027720 -0.001893 -0.004402 0.028131 0.004722 0.067653 -0.009164 -0.036600 -0.100613 -0.087887 0.035662 0.052225 10.664938 10.691065 -1.143028 5.109656 6.036052 -1.113047 15.267698 0.000002 137 O 11.790613 11.141107 9.457150 -0.563937 40.878360 0.57676390E+03 0.14130092E+05 9.551338 7.473842 0.177836 2.101664 0.996738 28.099937 74.898697 0.688396 0.363179 -1.134150 0.029951 0.000690 -0.000728 0.029967 -0.077170 0.008710 0.006500 0.021427 0.130098 -0.100378 0.043730 0.056649 12.171503 11.713296 -5.853688 -0.749516 18.417601 0.777067 6.383612 0.000001 138 O 13.973174 10.924936 8.987277 -0.550184 37.682800 0.54097983E+03 0.13024843E+05 8.975257 7.194047 0.357765 2.167748 0.997670 27.494622 72.322751 0.709117 0.358754 -1.139208 -0.031257 0.012712 0.005660 0.034215 0.068882 0.011591 -0.007189 0.047227 0.101927 -0.091074 0.033992 0.057082 11.104518 12.167364 5.277584 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0.031986 0.065427 0.002626 0.004188 0.053181 0.092059 -0.086002 0.029917 0.056085 11.176128 13.680181 5.132452 0.432937 13.501512 -0.489786 6.346690 0.000001 142 O 2.474914 0.642843 5.921624 -0.560592 39.051660 0.57575928E+03 0.14108524E+05 9.232895 7.483510 0.160048 2.100638 0.996040 27.997513 74.792774 0.685274 0.364755 -1.132186 0.016848 -0.002461 -0.012351 0.021035 -0.062439 -0.007616 0.000907 0.023454 0.129806 -0.085301 0.036170 0.049131 11.161961 11.628168 -4.802311 0.226555 15.674101 -0.525297 6.183614 0.000001 143 O 2.488950 2.897693 4.092639 -0.562131 37.280978 0.54467954E+03 0.13144457E+05 8.916795 7.215675 0.246723 2.119822 0.998355 27.883399 73.580121 0.708044 0.358463 -1.138730 0.029272 0.002534 -0.003679 0.029610 0.017818 -0.064327 0.015557 -0.074066 -0.069159 -0.092570 0.039913 0.052657 10.939196 9.716721 -0.603791 -4.967747 6.044882 0.675582 17.055983 0.000001 144 O 4.650132 2.333645 3.907445 -0.565878 36.367511 0.53912131E+03 0.12974097E+05 8.756165 7.161105 0.253557 2.121413 0.998094 27.924480 73.532022 0.713527 0.356701 -1.140389 -0.027720 0.001893 0.004402 0.028131 0.004722 0.067653 -0.009164 -0.036600 -0.100613 -0.087887 0.035662 0.052225 10.664939 10.691065 -1.143028 5.109656 6.036053 -1.113047 15.267699 0.000002 145 O 4.686293 4.422750 5.848158 -0.563937 40.878359 0.57676389E+03 0.14130092E+05 9.551338 7.473841 0.177836 2.101664 0.996738 28.099938 74.898697 0.688396 0.363179 -1.134150 -0.029951 -0.000690 0.000728 0.029967 -0.077170 0.008710 0.006500 0.021427 0.130098 -0.100378 0.043730 0.056649 12.171502 11.713295 -5.853687 -0.749516 18.417599 0.777067 6.383612 0.000001 146 O 2.503732 4.638921 6.318031 -0.550184 37.682806 0.54097992E+03 0.13024846E+05 8.975257 7.194048 0.357765 2.167748 0.997670 27.494624 72.322758 0.709117 0.358754 -1.139208 0.031257 -0.012712 -0.005660 0.034215 0.068882 0.011591 -0.007189 0.047227 0.101927 -0.091074 0.033992 0.057082 11.104518 12.167362 5.277583 -1.225595 14.971402 -0.516270 6.174791 0.000001 147 O 4.750110 2.503980 7.937333 -0.565271 38.215755 0.57375489E+03 0.14045575E+05 9.065576 7.451402 0.237521 2.116106 0.997791 28.196497 75.259599 0.689465 0.362895 -1.133761 -0.026475 0.012946 0.003490 0.029677 -0.008755 -0.060454 -0.000600 -0.063652 -0.076527 -0.083157 0.034776 0.048381 10.705591 11.135905 -0.421805 -4.473415 6.535210 0.142495 14.445658 0.000001 148 O 2.514769 2.489278 8.157729 -0.544020 36.764119 0.56017761E+03 0.13588247E+05 8.764728 7.323451 0.446942 2.203561 0.996475 27.310930 71.816325 0.703285 0.359035 -1.140401 0.019980 0.006882 -0.002604 0.021291 0.004959 0.047696 -0.004855 -0.023451 -0.131132 -0.071983 0.033290 0.038693 10.360311 12.662342 -0.037403 4.075847 6.411562 -0.163647 12.007030 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000211 The total net atomic charge of the unit cell is 0.000002 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= 303293 The rms potential error without charges in kcal/mol is= 4.16286 The rms potential error with partial charges in kcal/mol is= 0.55336 The RRMSE value at monopole order= 0.13293 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55991 The RRMSE value at monopole order with cloud penetration is= 0.13450 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30826 The RRMSE value at dipole order= 0.07405 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29616 The RRMSE value at dipole order with cloud penetration= 0.07114 ****************************************************** 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.