208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.544100 0.000000 0.000000 }, { -4.149021 16.015395 0.000000 }, { 4.148993 9.593210 12.824329 }] Nd 11.464033 12.326213 7.897094 2.011284 Nd 14.901934 18.737534 6.789841 2.005058 Nd 14.215255 6.212205 3.055140 2.011291 Nd 5.005574 17.072201 1.654467 2.005021 Nd 17.807405 13.394326 9.679932 2.011302 Nd 8.314142 7.644351 0.144787 2.005026 Nd 7.871870 17.948395 7.684466 2.011280 Nd 11.593380 15.361082 1.887356 2.005051 Nd 5.080039 13.282392 4.927235 2.011284 Nd 1.642138 6.871071 6.034488 2.005059 Nd 2.328817 19.396400 9.769189 2.011290 Nd 11.538498 8.536404 11.169862 2.005020 Nd -1.263333 12.214279 3.144397 2.011302 Nd 8.229930 17.964254 12.679542 2.005025 Nd 8.672202 7.660210 5.139863 2.011281 Nd 4.950692 10.247523 10.936973 2.005051 H 12.051113 16.148467 7.061076 0.079501 H 11.210585 15.544183 9.770856 0.075199 H 11.790829 3.811951 1.051595 0.079506 H 14.544879 2.935280 1.299105 0.075199 H 14.254525 14.978371 10.401813 0.079501 H 14.628719 12.230348 11.252066 0.075195 H 9.587403 17.786350 4.123022 0.079501 H 11.126732 19.053417 6.230059 0.075201 H 4.492959 9.460138 5.763253 0.079501 H 5.333487 10.064422 3.053473 0.075199 H 4.753243 21.796654 11.772734 0.079506 H 1.999193 22.673325 11.525224 0.075199 H 2.289547 10.630234 2.422516 0.079501 H 1.915353 13.378257 1.572263 0.075195 H 6.956669 7.822255 8.701307 0.079501 H 5.417340 6.555188 6.594270 0.075201 C 12.854161 15.724136 7.256005 0.206910 C 14.305461 14.191170 7.745895 -0.049896 C 14.962690 15.421329 7.604827 0.001565 C 16.356714 15.878940 7.692033 0.666792 C 14.734792 12.816625 8.085739 0.662558 C 11.437532 14.887099 10.388989 0.233210 C 11.855765 12.947513 11.255914 -0.015683 C 11.939673 13.963256 12.243387 0.017545 C 8.163174 4.355772 0.845123 0.631717 C 11.955691 11.525727 11.207181 0.635320 C 11.706389 3.680121 1.967252 0.206905 C 11.957841 3.895254 4.108915 -0.049902 C 11.043374 2.864183 3.852428 0.001553 C 6.089488 17.965992 4.675750 0.666794 C 12.540869 4.486293 5.333638 0.662546 C 15.165990 2.936016 1.991618 0.233238 C 16.382465 3.610432 3.651086 -0.015689 C 12.562777 18.290259 3.302265 0.017554 C 13.488093 17.300103 3.881924 0.631766 C 16.846804 4.595509 4.571873 0.635329 C 14.866688 15.224191 11.055854 0.206904 C 16.714629 15.443175 12.166441 -0.049909 C 11.539611 6.528818 0.014107 0.001565 C 11.446223 7.336065 1.238830 0.666791 C 18.152919 15.213509 12.426775 0.662544 C 15.321721 11.768267 11.666292 0.233247 C 17.304214 11.025226 12.120273 -0.015684 C 12.192985 0.842535 0.156457 0.017539 C 8.151203 15.929854 1.296540 0.631756 C 18.705624 10.908610 11.883023 0.635336 C 9.693848 16.984369 4.579568 0.206886 C 9.548659 15.447552 6.100533 -0.049895 C 10.317446 14.967787 5.030984 0.001546 C 10.999993 13.704565 4.716788 0.666791 C 9.122727 14.893712 7.404768 0.662547 C 11.281786 18.859151 7.126480 0.233221 C 10.934002 18.337022 9.198891 -0.015708 C 12.309479 18.606678 8.977030 0.017544 C 13.500049 18.530324 9.842673 0.631736 C 10.096857 18.016929 10.308196 0.635314 C 3.689911 9.884469 5.568324 0.206911 C 2.238611 11.417435 5.078434 -0.049896 C 1.581382 10.187276 5.219502 0.001565 C 0.187358 9.729665 5.132296 0.666792 C 1.809280 12.791980 4.738590 0.662558 C 5.106540 10.721506 2.435340 0.233209 C 4.688307 12.661092 1.568415 -0.015683 C 4.604399 11.645349 0.580942 0.017545 C 8.380898 21.252833 11.979206 0.631717 C 4.588381 14.082878 1.617148 0.635320 C 4.837683 21.928484 10.857077 0.206905 C 4.586231 21.713351 8.715414 -0.049902 C 9.649719 6.729027 8.971901 0.001553 C 10.454584 7.642613 8.148579 0.666794 C 4.003203 21.122312 7.490691 0.662546 C 1.378082 22.672589 10.832711 0.233238 C 0.161607 21.998173 9.173243 -0.015689 C 3.981295 7.318346 9.522064 0.017554 C 3.055979 8.308502 8.942405 0.631766 C -0.302732 21.013096 8.252456 0.635329 C 1.677384 10.384414 1.768475 0.206904 C -0.170557 10.165430 0.657888 -0.049909 C 0.855468 9.486577 -0.014107 0.001565 C 5.097849 18.272540 11.585499 0.666791 C -1.608847 10.395096 0.397554 0.662544 C 1.222351 13.840338 1.158037 0.233247 C -0.760142 14.583379 0.704056 -0.015684 C 4.351087 24.766070 12.667872 0.017539 C 8.392869 9.678751 11.527789 0.631756 C -2.161552 14.699995 0.941306 0.635336 C 6.850224 8.624236 8.244761 0.206886 C 6.995413 10.161053 6.723796 -0.049895 C 6.226626 10.640818 7.793345 0.001546 C 5.544079 11.904040 8.107541 0.666791 C 7.421345 10.714893 5.419561 0.662547 C 5.262286 6.749454 5.697849 0.233221 C 5.610070 7.271583 3.625438 -0.015707 C 4.234593 7.001927 3.847299 0.017544 C 3.044023 7.078281 2.981656 0.631736 C 6.447215 7.591676 2.516133 0.635314 N 14.024637 16.349639 7.302173 -0.421491 N 12.955742 14.416309 7.520187 -0.460826 N 11.545563 13.602447 10.050427 -0.455573 N 11.670146 15.170587 11.658597 -0.440118 N 10.915962 2.760482 2.508439 -0.421490 N 12.368225 4.397107 2.882909 -0.460835 N 15.348389 3.995891 2.779032 -0.455581 N 15.924158 1.885719 2.253235 -0.440170 N 14.554710 15.959894 12.116426 -0.421483 N 16.158197 14.875087 11.030205 -0.460839 N 16.592411 11.909033 11.289257 -0.455582 N 15.105634 10.929094 12.664025 -0.440157 N 10.385875 15.954530 4.106350 -0.421470 N 9.165756 16.742631 5.785055 -0.460831 N 10.301527 18.493608 7.952366 -0.455564 N 12.488656 18.931514 7.659972 -0.440135 N 2.519435 9.258966 5.522156 -0.421491 N 3.588330 11.192296 5.304142 -0.460826 N 4.998509 12.006158 2.773902 -0.455573 N 4.873926 10.438018 1.165732 -0.440118 N 5.628110 22.848123 10.315890 -0.421489 N 4.175847 21.211498 9.941420 -0.460835 N 1.195683 21.612714 10.045297 -0.455581 N 0.619914 23.722886 10.571094 -0.440170 N 1.989362 9.648711 0.707903 -0.421483 N 0.385875 10.733518 1.794124 -0.460839 N -0.048339 13.699572 1.535072 -0.455582 N 1.438438 14.679511 0.160304 -0.440157 N 6.158197 9.654075 8.717979 -0.421470 N 7.378316 8.865974 7.039274 -0.460831 N 6.242545 7.114997 4.871963 -0.455564 N 4.055416 6.677091 5.164357 -0.440135 O 0.042180 17.050837 7.267547 -0.654464 O 0.732525 15.133687 8.121648 -0.712898 O 15.901178 12.607896 8.508942 -0.671123 O 13.839996 11.954712 8.057526 -0.640872 O 8.326041 5.512711 1.368356 -0.622473 O 8.253594 3.253770 1.472233 -0.661313 O 12.087871 10.803704 12.271600 -0.737878 O 11.867084 10.941283 10.087617 -0.681983 O 5.191103 17.311724 4.066595 -0.654462 O 6.253298 17.872508 5.920993 -0.712900 O 8.219564 19.941040 6.446790 -0.671116 O 13.299577 5.453530 5.151533 -0.640858 O 13.363396 16.113622 3.417684 -0.622521 O 14.356923 17.659701 4.737307 -0.661328 O 17.886304 4.410720 5.318249 -0.737891 O 16.249995 5.710426 4.632148 -0.682009 O 10.369347 7.985131 1.397852 -0.654461 O 12.398361 7.413515 2.059587 -0.712888 O 14.498498 5.926400 0.718162 -0.671118 O 2.218788 14.587771 11.543179 -0.640868 O 7.072083 15.779110 1.968535 -0.622506 O 9.240667 15.314582 1.520965 -0.661314 O 19.437726 10.024457 12.478072 -0.737892 O 2.705065 11.665927 11.026358 -0.682002 O 11.408050 13.573127 3.524126 -0.654463 O 11.131576 12.788378 5.570889 -0.712909 O 9.622258 13.818233 7.825406 -0.671120 O 8.376671 15.624774 8.078045 -0.640854 O 14.617340 18.651525 9.229670 -0.622490 O 13.369835 18.403191 11.100739 -0.661343 O 10.536434 17.994269 11.523942 -0.737880 O 8.867900 17.790084 10.105571 -0.681982 O 16.501892 8.557768 5.556782 -0.654464 O 15.811547 10.474918 4.702681 -0.712898 O 0.642894 13.000709 4.315387 -0.671123 O 2.704076 13.653893 4.766803 -0.640872 O 8.218031 20.095894 11.455973 -0.622473 O 8.290478 22.354835 11.352096 -0.661313 O 4.456201 14.804901 0.552729 -0.737878 O 4.676988 14.667322 2.736712 -0.681983 O 11.352969 8.296881 8.757734 -0.654462 O 10.290774 7.736097 6.903336 -0.712900 O 8.324508 5.667565 6.377539 -0.671116 O 3.244495 20.155075 7.672796 -0.640858 O 3.180676 9.494983 9.406645 -0.622521 O 2.187149 7.948904 8.087022 -0.661328 O -1.342232 21.197885 7.506080 -0.737891 O 0.294077 19.898179 8.192181 -0.682008 O 6.174725 17.623474 11.426477 -0.654461 O 4.145711 18.195090 10.764742 -0.712888 O 2.045574 19.682205 12.106167 -0.671118 O -2.218816 11.020834 1.281150 -0.640868 O 9.471989 9.829495 10.855794 -0.622506 O 7.303405 10.294023 11.303364 -0.661314 O -2.893654 15.584148 0.346257 -0.737892 O -2.705093 13.942678 1.797971 -0.682002 O 5.136022 12.035478 9.300203 -0.654463 O 5.412496 12.820227 7.253440 -0.712909 O 6.921814 11.790372 4.998923 -0.671120 O 8.167401 9.983831 4.746284 -0.640854 O 1.926732 6.957080 3.594659 -0.622491 O 3.174237 7.205414 1.723590 -0.661343 O 6.007638 7.614336 1.300387 -0.737880 O 7.676172 7.818521 2.718758 -0.681982 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 Nd 11.464033 12.326213 7.897094 2.011284 148.764271 0.37335400E+04 0.13432590E+06 18.299268 16.372153 2.623933 2.458105 0.999767 87.747881 216.382582 0.632332 0.269229 -1.327575 -0.039734 -0.071329 -0.029205 0.086715 -0.002560 -0.047420 0.040201 0.002532 -0.300670 -0.122291 0.047357 0.074934 19.554105 18.606642 1.393040 3.288344 16.949543 -3.339984 23.106131 -0.000012 2 Nd 14.901934 18.737534 6.789841 2.005058 164.512992 0.41091905E+04 0.15121034E+06 19.619201 17.164444 2.778731 2.494885 0.999479 88.427157 219.498085 0.619079 0.268865 -1.329929 0.072934 0.022926 -0.039809 0.086196 -0.005007 -0.040460 0.005407 0.103114 0.232542 -0.090634 -0.006594 0.097228 21.948380 17.111068 3.866401 2.647160 27.814227 -0.336461 20.919845 0.000037 3 Nd 14.215255 6.212205 3.055140 2.011291 148.756636 0.37333176E+04 0.13431578E+06 18.298531 16.371566 2.623888 2.458086 0.999766 87.747165 216.378498 0.632350 0.269226 -1.327580 0.024861 0.082856 0.006217 0.086728 0.056239 -0.069524 0.052296 -0.034592 0.068558 -0.122377 0.047398 0.074979 19.553275 21.067861 -0.819467 3.763085 18.899002 -4.182131 18.692962 0.000002 4 Nd 5.005574 17.072201 1.654467 2.005021 164.523278 0.41095296E+04 0.15122619E+06 19.620129 17.165286 2.778759 2.494884 0.999480 88.429153 219.506697 0.619056 0.268869 -1.329922 -0.076100 -0.020466 0.034902 0.086187 -0.062185 -0.037364 -0.026299 0.093590 -0.092165 -0.090653 -0.006528 0.097181 21.949374 20.666777 3.165347 4.581864 26.771554 1.334456 18.409791 0.000030 5 Nd 17.807405 13.394326 9.679932 2.011302 148.744663 0.37329531E+04 0.13429920E+06 18.297344 16.370592 2.624011 2.458123 0.999766 87.746032 216.371899 0.632379 0.269220 -1.327589 0.059085 -0.010370 -0.062614 0.086713 0.042432 -0.028210 0.082158 0.062292 -0.114578 -0.122316 0.047398 0.074918 19.551923 16.375735 -3.737275 1.777201 19.444643 -2.545514 22.835391 0.000001 6 Nd 8.314142 7.644351 0.144787 2.005026 164.527481 0.41096461E+04 0.15123152E+06 19.620486 17.165534 2.778698 2.494861 0.999479 88.429396 219.507932 0.619051 0.268869 -1.329922 -0.003904 0.077629 0.037294 0.086211 0.029998 0.014278 -0.024683 -0.168650 -0.017731 -0.090612 -0.006578 0.097190 21.949851 25.265541 -4.373948 -4.194740 18.092218 -1.303528 22.491794 0.000040 7 Nd 7.871870 17.948395 7.684466 2.011280 148.765973 0.37336234E+04 0.13432974E+06 18.299471 16.372418 2.623921 2.458096 0.999766 87.748257 216.384693 0.632322 0.269232 -1.327571 -0.073970 0.021886 0.039629 0.086724 0.020079 -0.086888 0.004679 -0.090381 -0.129597 -0.122345 0.047382 0.074962 19.554254 19.434273 -3.253188 3.985784 16.865736 0.150311 22.362751 -0.000005 8 Nd 11.593380 15.361082 1.887356 2.005051 164.504181 0.41089461E+04 0.15119889E+06 19.618290 17.163768 2.778810 2.494909 0.999480 88.426886 219.494626 0.619101 0.268860 -1.329937 0.000731 -0.075150 -0.042186 0.086184 0.033336 0.071313 0.039276 -0.025912 -0.105794 -0.090544 -0.006607 0.097151 21.947228 24.847903 -2.430538 -3.487528 15.331564 0.656658 25.662218 0.000036 9 Nd 5.080039 13.282392 4.927235 2.011284 148.764165 0.37335366E+04 0.13432574E+06 18.299257 16.372144 2.623933 2.458105 0.999767 87.747869 216.382518 0.632332 0.269229 -1.327575 0.039734 0.071329 0.029205 0.086715 -0.002560 -0.047420 0.040201 0.002533 -0.300670 -0.122291 0.047357 0.074934 19.554095 18.606630 1.393039 3.288342 16.949534 -3.339982 23.106119 -0.000006 10 Nd 1.642138 6.871071 6.034488 2.005059 164.512769 0.41091835E+04 0.15121001E+06 19.619181 17.164427 2.778731 2.494885 0.999479 88.427117 219.497915 0.619080 0.268865 -1.329929 -0.072934 -0.022926 0.039808 0.086196 -0.005006 -0.040460 0.005407 0.103115 0.232543 -0.090635 -0.006594 0.097229 21.948357 17.111050 3.866395 2.647157 27.814197 -0.336461 20.919823 0.000037 11 Nd 2.328817 19.396400 9.769189 2.011290 148.756719 0.37333201E+04 0.13431590E+06 18.298539 16.371573 2.623888 2.458086 0.999766 87.747175 216.378549 0.632349 0.269226 -1.327580 -0.024861 -0.082856 -0.006217 0.086728 0.056239 -0.069524 0.052297 -0.034592 0.068559 -0.122377 0.047398 0.074979 19.553284 21.067872 -0.819469 3.763088 18.899011 -4.182134 18.692969 -0.000006 12 Nd 11.538498 8.536404 11.169862 2.005020 164.523320 0.41095311E+04 0.15122626E+06 19.620133 17.165290 2.778759 2.494884 0.999480 88.429160 219.506732 0.619056 0.268869 -1.329922 0.076101 0.020466 -0.034902 0.086188 -0.062185 -0.037363 -0.026299 0.093590 -0.092166 -0.090652 -0.006528 0.097181 21.949378 20.666782 3.165349 4.581865 26.771558 1.334457 18.409794 0.000040 13 Nd -1.263333 12.214279 3.144397 2.011302 148.744602 0.37329511E+04 0.13429910E+06 18.297338 16.370587 2.624011 2.458123 0.999766 87.746026 216.371863 0.632380 0.269220 -1.327589 -0.059085 0.010370 0.062614 0.086713 0.042432 -0.028210 0.082158 0.062292 -0.114577 -0.122316 0.047398 0.074918 19.551917 16.375729 -3.737275 1.777200 19.444637 -2.545514 22.835384 -0.000004 14 Nd 8.229930 17.964254 12.679542 2.005025 164.527609 0.41096500E+04 0.15123170E+06 19.620499 17.165545 2.778698 2.494861 0.999479 88.429409 219.508009 0.619051 0.268870 -1.329922 0.003904 -0.077629 -0.037294 0.086211 0.029998 0.014278 -0.024683 -0.168651 -0.017732 -0.090612 -0.006578 0.097191 21.949866 25.265559 -4.373952 -4.194743 18.092229 -1.303528 22.491809 0.000029 15 Nd 8.672202 7.660210 5.139863 2.011281 148.765798 0.37336179E+04 0.13432949E+06 18.299453 16.372403 2.623921 2.458096 0.999766 87.748241 216.384598 0.632322 0.269232 -1.327571 0.073970 -0.021886 -0.039629 0.086724 0.020079 -0.086887 0.004679 -0.090382 -0.129596 -0.122345 0.047383 0.074962 19.554235 19.434255 -3.253185 3.985780 16.865721 0.150311 22.362728 -0.000004 16 Nd 4.950692 10.247523 10.936973 2.005051 164.504176 0.41089458E+04 0.15119887E+06 19.618289 17.163768 2.778810 2.494909 0.999480 88.426882 219.494614 0.619101 0.268860 -1.329937 -0.000731 0.075150 0.042186 0.086184 0.033336 0.071313 0.039276 -0.025912 -0.105794 -0.090544 -0.006607 0.097151 21.947228 24.847904 -2.430538 -3.487527 15.331563 0.656657 25.662218 0.000030 17 H 12.051113 16.148467 7.061076 0.079501 0.994737 0.69440950E+01 0.66917688E+02 1.739003 1.609875 -1.194123 2.299869 0.994214 3.893208 11.408343 0.454131 1.399586 -0.681674 -0.041866 0.025014 -0.012403 0.050322 -0.007286 0.000584 -0.008704 0.004041 -0.037799 -0.016515 0.001347 0.015168 1.799687 2.263213 -0.463131 0.299777 1.643705 -0.125532 1.492143 0.000000 18 H 11.210585 15.544183 9.770856 0.075199 1.047205 0.71776148E+01 0.69528030E+02 1.781733 1.622349 -1.168022 2.312531 0.994423 3.851222 11.201463 0.459819 1.375117 -0.686797 -0.018396 0.031207 -0.033275 0.049188 -0.005625 0.008457 -0.001965 -0.008938 0.026020 -0.013738 0.000399 0.013339 1.874074 1.485688 -0.275035 0.232230 2.105160 -0.619469 2.031374 0.000000 19 H 11.790829 3.811951 1.051595 0.079506 0.994777 0.69444872E+01 0.66923119E+02 1.739120 1.609973 -1.194363 2.299759 0.994209 3.893460 11.409616 0.454090 1.399678 -0.681656 0.001542 0.006192 -0.049915 0.050321 0.007693 0.000862 0.000794 0.009268 0.045256 -0.016525 0.001343 0.015182 1.799814 1.371302 -0.002652 -0.043177 1.465318 -0.215395 2.562821 0.000000 20 H 14.544879 2.935280 1.299105 0.075199 1.047209 0.71776427E+01 0.69528472E+02 1.781748 1.622360 -1.168079 2.312506 0.994421 3.851246 11.201601 0.459813 1.375131 -0.686795 -0.028735 0.005271 -0.039573 0.049188 -0.007915 0.010076 -0.001607 -0.005596 0.010220 -0.013735 0.000401 0.013334 1.874093 1.993878 -0.031670 0.680867 1.424081 0.017259 2.204318 0.000000 21 H 14.254525 14.978371 10.401813 0.079501 0.994808 0.69447650E+01 0.66926623E+02 1.739170 1.610015 -1.194458 2.299712 0.994208 3.893578 11.410120 0.454079 1.399696 -0.681652 -0.034715 -0.010588 -0.034858 0.050322 -0.002450 0.011012 0.008666 0.012989 -0.009467 -0.016500 0.001333 0.015167 1.799867 1.907734 0.175127 0.562549 1.426074 0.170264 2.065794 0.000000 22 H 14.628719 12.230348 11.252066 0.075195 1.047227 0.71777998E+01 0.69530334E+02 1.781761 1.622374 -1.168041 2.312518 0.994423 3.851282 11.201712 0.459813 1.375124 -0.686796 -0.034824 0.020663 -0.027925 0.049188 -0.001565 0.004604 -0.011601 0.008069 0.010405 -0.013746 0.000407 0.013339 1.874105 2.199778 -0.472894 0.466203 1.735049 -0.326724 1.687487 -0.000000 23 H 9.587403 17.786350 4.123022 0.079501 0.994785 0.69445440E+01 0.66923718E+02 1.739121 1.609973 -1.194346 2.299762 0.994209 3.893462 11.409579 0.454093 1.399666 -0.681658 -0.005609 0.041793 -0.027458 0.050319 -0.002229 -0.003919 -0.007415 -0.024077 0.019719 -0.016522 0.001338 0.015183 1.799815 1.460693 -0.170581 0.101993 2.228884 -0.542234 1.709867 0.000000 24 H 11.126732 19.053417 6.230059 0.075201 1.047201 0.71775710E+01 0.69527566E+02 1.781735 1.622350 -1.168014 2.312532 0.994423 3.851222 11.201495 0.459816 1.375127 -0.686796 -0.012310 0.015817 -0.044920 0.049189 0.000071 0.006891 -0.008114 0.014256 0.015245 -0.013750 0.000416 0.013334 1.874078 1.475284 -0.023906 0.225204 1.473996 -0.312856 2.672953 0.000000 25 H 4.492959 9.460138 5.763253 0.079501 0.994737 0.69440960E+01 0.66917698E+02 1.739003 1.609875 -1.194123 2.299869 0.994214 3.893208 11.408342 0.454131 1.399586 -0.681674 0.041866 -0.025014 0.012403 0.050322 -0.007286 0.000584 -0.008704 0.004041 -0.037799 -0.016515 0.001347 0.015168 1.799687 2.263213 -0.463131 0.299777 1.643704 -0.125532 1.492143 0.000000 26 H 5.333487 10.064422 3.053473 0.075199 1.047205 0.71776157E+01 0.69528039E+02 1.781733 1.622349 -1.168022 2.312531 0.994423 3.851222 11.201462 0.459819 1.375117 -0.686797 0.018396 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-1.194457 2.299712 0.994208 3.893577 11.410119 0.454078 1.399697 -0.681652 0.034715 0.010588 0.034858 0.050322 -0.002450 0.011012 0.008666 0.012989 -0.009467 -0.016500 0.001333 0.015167 1.799867 1.907733 0.175127 0.562549 1.426074 0.170264 2.065794 0.000000 30 H 1.915353 13.378257 1.572263 0.075195 1.047227 0.71778050E+01 0.69530391E+02 1.781761 1.622374 -1.168041 2.312518 0.994423 3.851283 11.201713 0.459813 1.375123 -0.686796 0.034824 -0.020663 0.027925 0.049188 -0.001565 0.004604 -0.011601 0.008069 0.010405 -0.013746 0.000407 0.013339 1.874105 2.199778 -0.472894 0.466203 1.735049 -0.326724 1.687487 -0.000000 31 H 6.956669 7.822255 8.701307 0.079501 0.994784 0.69445406E+01 0.66923679E+02 1.739121 1.609972 -1.194345 2.299762 0.994209 3.893461 11.409576 0.454093 1.399667 -0.681658 0.005609 -0.041793 0.027458 0.050319 -0.002229 -0.003919 -0.007415 -0.024077 0.019718 -0.016522 0.001338 0.015183 1.799815 1.460693 -0.170581 0.101993 2.228884 -0.542233 1.709867 0.000000 32 H 5.417340 6.555188 6.594270 0.075201 1.047201 0.71775719E+01 0.69527575E+02 1.781735 1.622350 -1.168013 2.312532 0.994423 3.851222 11.201494 0.459816 1.375126 -0.686796 0.012310 -0.015817 0.044920 0.049189 0.000071 0.006891 -0.008114 0.014256 0.015245 -0.013750 0.000416 0.013334 1.874078 1.475284 -0.023906 0.225204 1.473996 -0.312856 2.672953 0.000000 33 C 12.854161 15.724136 7.256005 0.206910 22.784395 0.30627542E+03 0.67089022E+04 7.371458 6.106829 -0.181994 1.970563 0.997821 26.097592 76.518573 0.612373 0.456616 -1.022585 0.050238 -0.031031 -0.002586 0.059106 -0.031249 -0.003755 0.006133 0.031447 0.161084 -0.061921 0.007251 0.054670 7.931957 10.470874 -1.665583 1.599736 8.372851 -1.347340 4.952146 -0.000000 34 C 14.305461 14.191170 7.745895 -0.049896 36.725700 0.47930136E+03 0.11540575E+05 9.608957 7.308814 0.058597 1.997372 0.999643 29.209325 84.836604 0.608655 0.417942 -1.063782 -0.071816 0.055467 -0.019086 0.092727 -0.025493 0.012887 -0.005082 0.040574 0.044002 -0.039934 0.005180 0.034755 10.932332 9.749282 -1.978744 1.333550 16.780529 -3.087614 6.267184 -0.000000 35 C 14.962690 15.421329 7.604827 0.001565 33.862253 0.44174646E+03 0.10450382E+05 9.193010 7.094250 -0.045174 1.981489 0.999436 28.300524 82.213593 0.606004 0.427239 -1.055030 -0.076564 0.021837 -0.023272 0.082948 -0.026947 -0.001062 -0.000059 0.038755 0.103855 -0.050504 0.015837 0.034667 10.157117 14.449438 1.998810 0.962797 10.580654 -1.243052 5.441257 -0.000000 36 C 16.356714 15.878940 7.692033 0.666792 22.334475 0.24325316E+03 0.50593220E+04 7.544148 5.728035 -0.393119 1.939560 0.998633 22.555370 65.668289 0.582221 0.505806 -0.991021 0.093953 0.021413 -0.014045 0.097380 -0.016729 -0.045022 0.064922 -0.016546 0.268894 -0.067053 -0.062616 0.129669 8.358243 10.183682 -0.182665 1.025238 9.569080 -2.088545 5.321968 0.000001 37 C 14.734792 12.816625 8.085739 0.662558 21.176171 0.23695902E+03 0.48870136E+04 7.230456 5.615390 -0.206516 2.001487 0.999360 22.312068 64.290141 0.595138 0.499020 -0.996247 0.036688 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0.10415395E+05 9.271172 7.024665 -0.028878 1.980959 0.999440 27.997919 80.011969 0.621165 0.418555 -1.065115 -0.042132 0.048742 -0.062072 0.089464 0.002564 -0.013715 -0.030174 0.042852 -0.045060 -0.045529 0.009396 0.036133 10.554448 5.545306 -0.380267 2.680886 10.530330 0.717014 15.587709 -0.000001 41 C 8.163174 4.355772 0.845123 0.631717 22.382716 0.25051094E+03 0.52042958E+04 7.338233 5.667185 -0.153060 2.012833 0.999217 22.278500 63.050304 0.613241 0.480772 -1.012243 0.008676 -0.002875 0.101823 0.102233 -0.008127 -0.038944 0.006128 0.180107 -0.126108 -0.070362 -0.050505 0.120866 8.099702 4.527742 -0.720183 1.385045 10.107867 -0.567683 9.663499 0.000000 42 C 11.955691 11.525727 11.207181 0.635320 23.291981 0.24662920E+03 0.51468907E+04 7.725622 5.701921 -0.351153 1.939435 0.999125 23.094744 67.337136 0.593713 0.494344 -0.996785 -0.008020 -0.076464 0.005798 0.077101 -0.003157 -0.020875 -0.001234 0.199871 -0.071837 -0.088052 -0.027034 0.115086 9.035420 4.923176 0.630838 0.972486 14.127925 -0.895439 8.055158 0.000000 43 C 11.706389 3.680121 1.967252 0.206905 22.784307 0.30627222E+03 0.67088335E+04 7.371496 6.106814 -0.182088 1.970535 0.997823 26.097758 76.519776 0.612370 0.456618 -1.022580 -0.014992 0.003754 0.057044 0.059101 -0.056129 -0.002588 -0.007882 0.026813 0.019981 -0.061923 0.007374 0.054549 7.932024 5.768804 1.578815 0.201032 6.167383 -0.874944 11.859883 -0.000000 44 C 11.957841 3.895254 4.108915 -0.049902 36.725705 0.47929980E+03 0.11540528E+05 9.608939 7.308786 0.058452 1.997323 0.999643 29.209379 84.836732 0.608658 0.417941 -1.063783 -0.000530 0.000532 -0.092715 0.092718 -0.022992 0.000034 -0.017496 0.009368 0.082147 -0.039976 0.005140 0.034836 10.932325 8.778509 3.493382 3.449720 8.891716 2.570489 15.126750 -0.000000 45 C 11.043374 2.864183 3.852428 0.001553 33.863157 0.44175878E+03 0.10450766E+05 9.193205 7.094371 -0.045140 1.981495 0.999435 28.301117 82.216162 0.605995 0.427242 -1.055026 0.011635 0.028424 -0.077040 0.082937 -0.039053 -0.004508 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0.64371277E+03 0.16215979E+05 9.243023 7.913133 0.206090 2.082802 0.997354 29.752178 80.524812 0.666529 0.364784 -1.132430 0.074725 -0.077744 -0.006831 0.108049 0.003035 0.040712 0.025057 0.021077 -0.144879 -0.070777 0.015446 0.055331 9.797394 8.621192 -2.588217 1.935036 12.213918 -3.393100 8.557072 -0.000001 204 O 8.167401 9.983831 4.746284 -0.640854 36.279119 0.59300576E+03 0.14664499E+05 8.732322 7.625753 0.255219 2.110202 0.996737 29.199155 78.811076 0.673535 0.367737 -1.127899 -0.040119 0.092599 -0.031388 0.105685 0.009297 0.007275 0.046140 -0.010068 -0.122592 -0.064585 0.011857 0.052728 9.099737 8.786963 -2.577851 -2.394365 9.836834 2.041986 8.675412 -0.000004 205 O 1.926732 6.957080 3.594659 -0.622491 39.955361 0.66177197E+03 0.16770892E+05 9.336918 8.066399 0.096347 2.057672 0.996630 29.312040 79.327692 0.655505 0.368708 -1.130465 0.013107 -0.011703 -0.076337 0.078333 0.006068 -0.075000 0.004684 -0.088847 -0.140933 -0.110392 0.042064 0.068328 10.098017 13.380698 2.927597 -3.384900 7.764519 -1.574006 9.148834 -0.000003 206 O 3.174237 7.205414 1.723590 -0.661343 37.390951 0.57645245E+03 0.14113763E+05 8.802849 7.415784 0.340962 2.125545 0.998016 29.334564 78.042695 0.699270 0.357752 -1.138975 -0.053730 -0.047006 0.074929 0.103493 -0.000663 -0.028392 0.003775 -0.105312 0.039271 -0.069021 0.022306 0.046715 9.500986 6.646650 0.199317 -0.865447 6.691359 -2.980300 15.164949 -0.000007 207 O 6.007638 7.614336 1.300387 -0.737880 51.377719 0.81630572E+03 0.21857609E+05 11.107774 8.977435 -0.189457 1.927200 0.996413 32.103951 90.060294 0.617836 0.370240 -1.126396 0.002464 -0.035434 0.064469 0.073607 -0.002568 0.032417 0.012305 -0.124771 0.089140 -0.086551 0.031252 0.055300 12.642234 10.637897 -2.329882 0.596132 7.884813 -0.944947 19.403993 -0.000003 208 O 7.676172 7.818521 2.718758 -0.681982 45.526974 0.74444947E+03 0.19487181E+05 10.294923 8.602461 -0.119878 1.968998 0.995578 30.877608 85.753247 0.627698 0.372770 -1.124043 -0.038442 0.001385 -0.015643 0.041526 0.004057 0.014029 0.019476 -0.031737 -0.289845 -0.100305 0.032849 0.067456 11.433756 15.712304 -0.628112 -1.170566 7.015235 1.468351 11.573729 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000046 The total net atomic charge of the unit cell is -0.000009 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= 88348 The rms potential error without charges in kcal/mol is= 7.09288 The rms potential error with partial charges in kcal/mol is= 2.97323 The RRMSE value at monopole order= 0.41919 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.96533 The RRMSE value at monopole order with cloud penetration is= 0.41807 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.68864 The RRMSE value at dipole order= 0.23808 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.68305 The RRMSE value at dipole order with cloud penetration= 0.23729 ****************************************************** 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.