80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.715400 0.000000 0.000000 }, { -0.945753 10.670570 0.000000 }, { 0.000000 0.000000 19.826800 }] Cu 0.946560 4.929803 13.143781 0.730093 Cu 3.295963 0.405482 3.230381 0.730164 Cu 2.823087 5.740767 6.683019 0.730131 Cu 0.473684 10.265088 16.596419 0.730112 H 0.553667 4.691530 18.248587 0.118601 H 1.389507 5.717932 16.069423 0.120134 H 2.663885 3.558528 11.190642 0.126230 H 0.327650 6.605296 11.062760 0.105515 H 3.688856 0.643755 8.335187 0.118635 H 1.907264 10.287923 6.156023 0.120135 H 1.578639 1.776757 1.277242 0.126213 H 2.969120 9.400559 1.149360 0.105492 H 3.215980 5.979040 1.578213 0.118633 H 2.380140 4.952638 3.757377 0.120135 H 1.105762 7.112042 8.636158 0.126208 H 3.441997 4.065274 8.764040 0.105486 H 0.080791 10.026815 11.491613 0.118615 H 1.862383 0.382647 13.670777 0.120140 H 2.191008 8.893813 18.549558 0.126246 H 0.800527 1.270011 18.677440 0.105520 C -0.143210 3.211842 14.933546 0.043128 C 4.198875 2.635631 16.139015 0.101595 C 0.413873 4.321581 17.382156 0.087575 C 0.894696 4.908462 16.107292 0.077487 C -0.155304 2.550266 13.700319 0.510730 C 3.485319 1.216445 16.349179 0.572581 C 2.384923 4.268228 10.629147 0.089136 C 0.966066 6.124907 10.551823 0.051500 C 4.385733 2.123443 5.020146 0.043127 C 0.043648 2.699654 6.225615 0.101575 C 3.828651 1.013704 7.468756 0.087581 C 3.347827 0.426823 6.193892 0.077500 C 4.397827 2.785019 3.786919 0.510719 C 0.757205 4.118840 6.435779 0.572584 C 1.857600 1.067057 0.715747 0.089148 C 2.330705 9.880948 0.638423 0.051514 C 3.912857 7.458728 4.893254 0.043139 C -0.429228 8.034939 3.687785 0.101575 C 3.355774 6.348989 2.444644 0.087565 C 2.874951 5.762108 3.719508 0.077482 C 3.924951 8.120304 6.126481 0.510713 C 0.284328 9.454125 3.477621 0.572592 C 1.384724 6.402342 9.197653 0.089140 C 2.803581 4.545663 9.274977 0.051504 C -0.616086 8.547127 14.806654 0.043133 C 3.725999 7.970916 13.601185 0.101595 C -0.059004 9.656866 12.358044 0.087581 C 0.421820 10.243747 13.632908 0.077491 C -0.628180 7.885551 16.039881 0.510731 C 3.012442 6.551730 13.391021 0.572581 C 1.912047 9.603513 19.111053 0.089145 C 1.438942 0.789622 19.188377 0.051513 N 0.655304 4.310910 14.887944 -0.206332 N -0.278065 3.190500 17.362329 -0.258415 N 1.533113 5.100532 11.116887 -0.170291 N 3.587220 1.024375 4.974544 -0.206353 N -0.194812 2.144785 7.448929 -0.258349 N 2.709410 0.234753 1.203487 -0.170331 N 3.114343 6.359660 4.938856 -0.206350 N -0.667688 7.480070 2.464471 -0.258366 N 2.236534 5.570038 8.709913 -0.170331 N 0.182427 9.646195 14.852256 -0.206333 N -0.750941 8.525785 12.377871 -0.258395 N 1.060237 10.435817 18.623313 -0.170295 O 0.324587 3.094465 12.617776 -0.512326 O 3.823829 1.440527 13.561531 -0.532245 O 2.131946 1.429856 16.204444 -0.568882 O 4.078741 0.320117 16.684252 -0.485893 O 3.917936 2.240820 2.704376 -0.512285 O 0.418695 3.894758 3.648131 -0.532227 O 2.110578 3.905429 6.291044 -0.568879 O 0.163783 5.015168 6.770852 -0.485860 O 3.445060 7.576105 7.209024 -0.512271 O -0.054182 9.230043 6.265269 -0.532293 O 1.637701 9.240714 3.622356 -0.568876 O -0.309094 10.350453 3.142548 -0.485881 O -0.148289 8.429750 17.122424 -0.512337 O 3.350952 6.775812 16.178669 -0.532236 O 1.659069 6.765141 13.535756 -0.568890 O 3.605864 5.655402 13.055948 -0.485881 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 Cu 0.946560 4.929803 13.143781 0.730093 62.628207 0.11673444E+04 0.32791156E+05 13.535252 11.707484 1.232204 2.298536 0.994869 42.806536 107.398685 0.495209 0.440311 -1.124347 -0.061505 0.040756 -0.021915 0.076969 0.037455 0.017899 0.024964 -0.065106 -0.153718 -0.059011 -0.023064 0.082075 15.347656 14.745604 4.195084 -3.516854 14.446183 -3.683166 16.851182 0.686523 2 Cu 3.295963 0.405482 3.230381 0.730164 62.624045 0.11672476E+04 0.32787572E+05 13.534333 11.706731 1.232427 2.298624 0.994869 42.805771 107.393370 0.495245 0.440291 -1.124366 0.061497 -0.040756 -0.021913 0.076962 0.037421 -0.017913 -0.024960 -0.065042 -0.153837 -0.059053 -0.022995 0.082048 15.346559 14.744451 4.194649 3.516585 14.445021 3.682889 16.850206 0.686452 3 Cu 2.823087 5.740767 6.683019 0.730131 62.626227 0.11672975E+04 0.32789380E+05 13.534728 11.707049 1.232349 2.298590 0.994869 42.806377 107.396165 0.495233 0.440296 -1.124361 0.061501 -0.040760 0.021914 0.076967 0.037432 0.017913 0.024961 -0.065062 -0.153824 -0.059049 -0.023013 0.082061 15.347031 14.744921 4.194811 -3.516718 14.445458 -3.683009 16.850713 0.686408 4 Cu 0.473684 10.265088 16.596419 0.730112 62.627619 0.11673298E+04 0.32790618E+05 13.535122 11.707371 1.232236 2.298549 0.994870 42.806381 107.397817 0.495215 0.440308 -1.124350 -0.061505 0.040757 0.021912 0.076969 0.037450 -0.017897 -0.024963 -0.065092 -0.153725 -0.059012 -0.023055 0.082067 15.347509 14.745477 4.195050 3.516826 14.446061 3.683120 16.850988 0.686464 5 H 0.553667 4.691530 18.248587 0.118601 1.063441 0.75383427E+01 0.72076448E+02 1.659357 1.561207 -0.743541 2.538139 0.999755 3.161175 8.410222 0.528339 1.212485 -0.726910 -0.000866 0.012480 0.049245 0.050809 0.009362 -0.000737 0.003392 -0.010640 0.047836 -0.018899 0.002323 0.016576 1.676337 1.341540 0.049279 0.108206 1.557196 0.329391 2.130275 0.000360 6 H 1.389507 5.717932 16.069423 0.120134 1.034342 0.73903501E+01 0.72540761E+02 1.804465 1.674074 -1.377249 2.228994 0.993192 3.900401 11.642231 0.438807 1.422053 -0.677047 0.023899 0.043469 -0.004259 0.049788 0.004652 -0.001371 0.003448 -0.014795 0.007215 -0.010362 0.001446 0.008916 1.874019 1.853268 0.551841 -0.042147 2.329519 -0.036474 1.439270 0.000403 7 H 2.663885 3.558528 11.190642 0.126230 1.166668 0.85424696E+01 0.86025443E+02 1.896362 1.760137 -1.266679 2.294929 0.994753 3.649978 10.659678 0.447221 1.360006 -0.691935 0.011325 -0.037606 0.032499 0.050977 -0.008587 -0.002196 -0.006768 -0.015251 0.003672 -0.013746 0.000396 0.013349 1.939863 1.674831 -0.291168 0.233552 2.071686 -0.544571 2.073073 0.001365 8 H 0.327650 6.605296 11.062760 0.105515 1.191661 0.86386807E+01 0.87688757E+02 1.931464 1.769885 -1.533402 2.133523 0.994395 4.090933 12.198597 0.443747 1.359796 -0.688407 -0.027871 0.018286 0.023959 0.041051 -0.000488 -0.003335 -0.006886 0.006810 0.016455 -0.009689 0.000097 0.009591 2.010243 2.106378 -0.448926 -0.514635 1.816528 0.421504 2.107822 0.001511 9 H 3.688856 0.643755 8.335187 0.118635 1.063182 0.75360015E+01 0.72048079E+02 1.659069 1.560951 -0.743565 2.538170 0.999755 3.160659 8.408352 0.528392 1.212464 -0.726917 0.000864 -0.012481 0.049257 0.050821 0.009360 0.000736 -0.003392 -0.010638 0.047836 -0.018897 0.002321 0.016577 1.676043 1.341335 0.049263 -0.108179 1.556927 -0.329306 2.129868 0.000385 10 H 1.907264 10.287923 6.156023 0.120135 1.034338 0.73903025E+01 0.72540103E+02 1.804454 1.674064 -1.377240 2.229000 0.993192 3.900357 11.642045 0.438810 1.422045 -0.677048 -0.023899 -0.043471 -0.004255 0.049789 0.004653 0.001370 -0.003450 -0.014796 0.007219 -0.010363 0.001445 0.008918 1.874006 1.853254 0.551833 0.042143 2.329502 0.036468 1.439262 0.000419 11 H 1.578639 1.776757 1.277242 0.126213 1.166718 0.85428758E+01 0.86030123E+02 1.896374 1.760146 -1.266506 2.294989 0.994754 3.650032 10.659697 0.447234 1.359955 -0.691945 -0.011326 0.037610 0.032486 0.050972 -0.008592 0.002198 0.006767 -0.015252 0.003667 -0.013749 0.000398 0.013351 1.939876 1.674837 -0.291172 -0.233556 2.071702 0.544580 2.073088 0.001366 12 H 2.969120 9.400559 1.149360 0.105492 1.191707 0.86390343E+01 0.87692880E+02 1.931482 1.769897 -1.533276 2.133568 0.994396 4.090965 12.198564 0.443757 1.359760 -0.688414 0.027874 -0.018289 0.023948 0.041049 -0.000494 0.003336 0.006889 0.006807 0.016455 -0.009692 0.000100 0.009592 2.010263 2.106401 -0.448936 0.514649 1.816542 -0.421513 2.107845 0.001513 13 H 3.215980 5.979040 1.578213 0.118633 1.063189 0.75360653E+01 0.72048870E+02 1.659077 1.560959 -0.743562 2.538169 0.999755 3.160681 8.408432 0.528389 1.212466 -0.726917 0.000864 -0.012482 -0.049256 0.050820 0.009360 -0.000736 0.003393 -0.010638 0.047833 -0.018897 0.002321 0.016576 1.676052 1.341341 0.049263 0.108179 1.556935 0.329307 2.129878 0.000368 14 H 2.380140 4.952638 3.757377 0.120135 1.034348 0.73903977E+01 0.72541259E+02 1.804463 1.674074 -1.377247 2.228996 0.993192 3.900377 11.642117 0.438810 1.422043 -0.677049 -0.023899 -0.043470 0.004255 0.049788 0.004653 -0.001370 0.003450 -0.014795 0.007220 -0.010362 0.001445 0.008917 1.874016 1.853264 0.551836 -0.042143 2.329514 -0.036468 1.439270 0.000414 15 H 1.105762 7.112042 8.636158 0.126208 1.166748 0.85431539E+01 0.86033652E+02 1.896407 1.760174 -1.266530 2.294973 0.994753 3.650099 10.659949 0.447231 1.359954 -0.691945 -0.011327 0.037608 -0.032486 0.050971 -0.008592 -0.002198 -0.006768 -0.015251 0.003667 -0.013749 0.000398 0.013351 1.939910 1.674866 -0.291180 0.233562 2.071737 -0.544593 2.073127 0.001373 16 H 3.441997 4.065274 8.764040 0.105486 1.191691 0.86388883E+01 0.87690943E+02 1.931461 1.769880 -1.533240 2.133586 0.994396 4.090914 12.198342 0.443760 1.359756 -0.688415 0.027876 -0.018289 -0.023946 0.041049 -0.000496 -0.003335 -0.006889 0.006807 0.016453 -0.009692 0.000101 0.009591 2.010240 2.106378 -0.448929 -0.514639 1.816523 0.421505 2.107819 0.001515 17 H 0.080791 10.026815 11.491613 0.118615 1.063419 0.75381407E+01 0.72073978E+02 1.659327 1.561180 -0.743537 2.538143 0.999755 3.161129 8.410047 0.528346 1.212476 -0.726912 -0.000866 0.012481 -0.049245 0.050809 0.009362 0.000737 -0.003392 -0.010641 0.047833 -0.018899 0.002323 0.016576 1.676307 1.341519 0.049277 -0.108204 1.557169 -0.329382 2.130232 0.000378 18 H 1.862383 0.382647 13.670777 0.120140 1.034319 0.73901502E+01 0.72538320E+02 1.804441 1.674054 -1.377242 2.229002 0.993192 3.900343 11.642025 0.438808 1.422057 -0.677046 0.023899 0.043471 0.004258 0.049789 0.004652 0.001371 -0.003449 -0.014796 0.007217 -0.010362 0.001446 0.008917 1.873993 1.853241 0.551827 0.042145 2.329483 0.036473 1.439254 0.000407 19 H 2.191008 8.893813 18.549558 0.126246 1.166683 0.85426217E+01 0.86027415E+02 1.896377 1.760150 -1.266698 2.294918 0.994752 3.650022 10.659857 0.447220 1.360002 -0.691935 0.011324 -0.037605 -0.032499 0.050976 -0.008587 0.002196 0.006768 -0.015252 0.003674 -0.013746 0.000397 0.013349 1.939878 1.674843 -0.291170 -0.233554 2.071702 0.544576 2.073090 0.001358 20 H 0.800527 1.270011 18.677440 0.105520 1.191657 0.86386407E+01 0.87688254E+02 1.931459 1.769880 -1.533413 2.133519 0.994395 4.090922 12.198559 0.443748 1.359795 -0.688407 -0.027870 0.018287 -0.023959 0.041051 -0.000487 0.003335 0.006887 0.006809 0.016455 -0.009689 0.000097 0.009592 2.010237 2.106372 -0.448926 0.514633 1.816525 -0.421503 2.107814 0.001508 21 C -0.143210 3.211842 14.933546 0.043128 30.753949 0.40656102E+03 0.94588539E+04 8.763192 6.931505 -0.163375 1.967191 0.998984 27.312650 79.736436 0.594063 0.443160 -1.041182 0.010380 0.064986 0.029819 0.072250 -0.033782 0.030312 -0.001376 0.022288 -0.166161 -0.065228 -0.003384 0.068612 9.739091 6.594811 3.155542 -0.867109 10.945019 -1.071739 11.677441 0.003405 22 C 4.198875 2.635631 16.139015 0.101595 33.897980 0.46587769E+03 0.11187036E+05 9.484114 7.513708 -0.453113 1.872002 0.997456 27.631411 81.303843 0.561300 0.454431 -1.037185 0.020546 0.047227 0.030155 0.059681 -0.067581 0.015076 0.003280 0.105438 -0.196127 -0.071183 -0.048013 0.119196 10.688917 8.035382 4.166940 -1.246496 12.875355 -2.422688 11.156013 0.007181 23 C 0.413873 4.321581 17.382156 0.087575 25.226223 0.35534059E+03 0.79341701E+04 7.505842 6.354205 0.244553 2.101347 0.999428 25.900698 72.294711 0.643785 0.426097 -1.059316 -0.018824 -0.020218 -0.004981 0.028070 -0.038362 0.014650 0.011559 0.035095 -0.030317 -0.045920 -0.001997 0.047918 7.844305 5.428704 2.078819 -0.393931 8.964961 -0.081416 9.139249 0.003295 24 C 0.894696 4.908462 16.107292 0.077487 27.406905 0.41269026E+03 0.96312312E+04 8.229337 7.048420 -0.115521 1.984494 0.997589 27.182373 79.311969 0.581377 0.451430 -1.037049 -0.024582 -0.032489 -0.039367 0.056654 -0.025269 0.015189 0.013444 0.040661 -0.131077 -0.052588 -0.002358 0.054946 8.707180 6.605807 2.853669 -0.555893 10.325711 -0.439912 9.190022 0.004046 25 C -0.155304 2.550266 13.700319 0.510730 24.712068 0.29974141E+03 0.65171193E+04 7.854108 6.190552 -0.187341 1.974673 0.999398 24.168161 70.127896 0.587562 0.479450 -1.012256 0.014215 -0.029115 -0.064117 0.071839 -0.062619 0.029463 -0.017089 0.081125 -0.122824 -0.054296 -0.048830 0.103126 8.637776 6.080846 2.874606 -0.516189 10.361195 -0.306374 9.471286 -0.003825 26 C 3.485319 1.216445 16.349179 0.572581 23.336912 0.26389134E+03 0.55949525E+04 7.727411 5.926416 -0.301069 1.946982 0.998835 23.863775 69.882205 0.578821 0.499103 -0.995487 -0.042361 -0.048160 0.005946 0.064415 -0.009384 -0.003295 0.060203 0.034817 0.299860 -0.087930 -0.031670 0.119600 8.874159 11.648676 0.060589 0.560899 10.024174 -1.807485 4.949628 -0.001303 27 C 2.384923 4.268228 10.629147 0.089136 24.901350 0.32249042E+03 0.70540599E+04 7.521016 6.060800 0.361863 2.158354 0.999328 25.257055 70.620250 0.655555 0.427144 -1.054779 -0.028625 0.021580 0.013018 0.038139 0.030586 0.030064 0.015227 0.014227 -0.136153 -0.056228 -0.007878 0.064106 8.269361 6.505662 -1.855128 -1.486120 6.653339 -1.244249 11.649083 0.002837 28 C 0.966066 6.124907 10.551823 0.051500 26.848807 0.35696647E+03 0.80153695E+04 7.951372 6.401583 0.244820 2.102705 0.999113 26.349953 74.841754 0.633624 0.430505 -1.051876 0.025128 -0.027743 0.015566 0.040539 0.021191 0.027292 0.020774 0.010119 -0.112677 -0.050483 -0.003001 0.053485 8.809514 7.394490 -2.187529 -2.272647 6.530458 -0.162374 12.503594 0.002782 29 C 4.385733 2.123443 5.020146 0.043127 30.754760 0.40657335E+03 0.94592222E+04 8.763358 6.931623 -0.163408 1.967170 0.998984 27.313245 79.738780 0.594056 0.443162 -1.041180 -0.010385 -0.064984 0.029822 0.072251 -0.033777 -0.030313 0.001372 0.022278 -0.166162 -0.065229 -0.003376 0.068606 9.739285 6.594949 3.155627 0.867142 10.945283 1.071822 11.677622 0.003424 30 C 0.043648 2.699654 6.225615 0.101575 33.898721 0.46589057E+03 0.11187392E+05 9.484151 7.513739 -0.453030 1.872022 0.997457 27.631565 81.303748 0.561308 0.454422 -1.037193 -0.020547 -0.047221 0.030153 0.059676 -0.067579 -0.015070 -0.003271 0.105441 -0.196086 -0.071165 -0.048024 0.119189 10.688959 8.035416 4.166939 1.246562 12.875358 2.422817 11.156102 0.007194 31 C 3.828651 1.013704 7.468756 0.087581 25.224127 0.35530698E+03 0.79331745E+04 7.505310 6.353826 0.244825 2.101463 0.999428 25.898934 72.286963 0.643820 0.426087 -1.059330 0.018821 0.020217 -0.004968 0.028065 -0.038362 -0.014641 -0.011539 0.035089 -0.030315 -0.045903 -0.002014 0.047917 7.843723 5.428357 2.078640 0.393922 8.964278 0.081469 9.138534 0.003328 32 C 3.347827 0.426823 6.193892 0.077500 27.406735 0.41268851E+03 0.96311744E+04 8.229295 7.048406 -0.115522 1.984494 0.997590 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0.089148 24.901185 0.32248747E+03 0.70539564E+04 7.520842 6.060663 0.362158 2.158440 0.999329 25.257116 70.619477 0.655583 0.427129 -1.054792 0.028650 -0.021568 0.013000 0.038145 0.030551 -0.030068 -0.015223 0.014196 -0.136189 -0.056243 -0.007834 0.064077 8.269162 6.505497 -1.855082 1.486064 6.653206 1.244229 11.648784 0.002836 36 C 2.330705 9.880948 0.638423 0.051514 26.848493 0.35696066E+03 0.80151795E+04 7.951163 6.401416 0.245067 2.102778 0.999114 26.349869 74.840418 0.633651 0.430490 -1.051889 -0.025116 0.027761 0.015552 0.040538 0.021152 -0.027290 -0.020777 0.010102 -0.112710 -0.050497 -0.002956 0.053453 8.809275 7.394320 -2.187476 2.272605 6.530286 0.162348 12.503220 0.002777 37 C 3.912857 7.458728 4.893254 0.043139 30.754460 0.40656859E+03 0.94590817E+04 8.763305 6.931584 -0.163404 1.967174 0.998984 27.313024 79.737959 0.594058 0.443162 -1.041180 -0.010383 -0.064983 -0.029820 0.072248 -0.033778 0.030313 -0.001374 0.022282 -0.166163 -0.065230 -0.003378 0.068608 9.739223 6.594908 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0.14090201E+05 8.753229 7.473553 0.278423 2.127743 0.998260 28.012579 74.658685 0.687226 0.363988 -1.133462 -0.029940 -0.028493 0.022016 0.046829 -0.000691 -0.026236 -0.050138 -0.018886 -0.017208 -0.056550 -0.002024 0.058574 9.484932 7.003830 2.070639 -2.109470 10.070490 -3.590156 11.380476 0.086647 66 O 3.823829 1.440527 13.561531 -0.532245 35.305160 0.57212164E+03 0.13903812E+05 8.502336 7.379396 0.783017 2.297148 0.997546 27.671283 72.023852 0.706116 0.356931 -1.145984 -0.004758 0.026225 0.001184 0.026679 0.035932 0.019517 -0.032910 0.009289 -0.388755 -0.138270 0.037010 0.101260 9.248611 8.718329 3.949013 0.208670 13.287091 0.056140 5.740414 0.025988 67 O 2.131946 1.429856 16.204444 -0.568882 44.851788 0.74632039E+03 0.19437151E+05 10.111992 8.536891 0.027779 2.045201 0.993368 29.109214 79.147365 0.642234 0.366189 -1.135523 -0.009358 0.009522 -0.015710 0.020617 -0.005345 0.017056 0.000808 0.103512 -0.120209 -0.042843 -0.031741 0.074585 11.400543 18.672416 0.498393 0.709604 9.102026 -0.914737 6.427186 0.074791 68 O 4.078741 0.320117 16.684252 -0.485893 37.098739 0.57274900E+03 0.14134885E+05 9.121728 7.723546 -0.337551 1.948366 0.994759 27.817701 76.656459 0.635445 0.390571 -1.103663 0.016472 0.008925 -0.005663 0.019571 -0.034546 -0.002789 0.038330 0.002012 0.238951 -0.078819 -0.013223 0.092042 10.021558 12.415124 -4.010776 0.956598 11.073970 -1.783384 6.575581 -0.000244 69 O 3.917936 2.240820 2.704376 -0.512285 36.397347 0.57537691E+03 0.14088335E+05 8.752757 7.473182 0.278449 2.127779 0.998259 28.011202 74.653778 0.687241 0.363990 -1.133461 0.029949 0.028517 0.021964 0.046825 -0.000674 0.026233 0.050113 -0.018910 -0.017122 -0.056511 -0.002055 0.058566 9.484397 7.003450 2.070454 2.109343 10.069802 3.589914 11.379938 0.086667 70 O 0.418695 3.894758 3.648131 -0.532227 35.303071 0.57208045E+03 0.13902555E+05 8.502006 7.379140 0.783062 2.297176 0.997546 27.670458 72.020946 0.706127 0.356932 -1.145984 0.004756 -0.026220 0.001160 0.026673 0.035931 -0.019518 0.032909 0.009296 -0.388649 -0.138237 0.036995 0.101242 9.248210 8.717976 3.948789 -0.208675 13.286420 -0.056148 5.740234 0.025999 71 O 2.110578 3.905429 6.291044 -0.568879 44.852679 0.74634051E+03 0.19437823E+05 10.112157 8.537035 0.027694 2.045169 0.993368 29.109565 79.148858 0.642225 0.366192 -1.135520 0.009358 -0.009516 -0.015675 0.020587 -0.005345 -0.017059 -0.000808 0.103524 -0.120173 -0.042834 -0.031753 0.074586 11.400708 18.672673 0.498379 -0.709618 9.102142 0.914776 6.427309 0.074814 72 O 0.163783 5.015168 6.770852 -0.485860 37.097816 0.57273155E+03 0.14134358E+05 9.121630 7.723471 -0.337677 1.948337 0.994759 27.817232 76.655098 0.635442 0.390576 -1.103659 -0.016461 -0.008925 -0.005617 0.019549 -0.034546 0.002790 -0.038329 0.002008 0.238968 -0.078821 -0.013225 0.092047 10.021434 12.414967 -4.010721 -0.956603 11.073774 1.783381 6.575561 -0.000222 73 O 3.445060 7.576105 7.209024 -0.512271 36.397361 0.57537637E+03 0.14088321E+05 8.752764 7.473179 0.278416 2.127770 0.998259 28.011165 74.653708 0.687241 0.363991 -1.133461 0.029950 0.028506 -0.021966 0.046820 -0.000673 -0.026235 -0.050122 -0.018904 -0.017119 -0.056518 -0.002055 0.058573 9.484412 7.003469 2.070479 -2.109354 10.069828 -3.589931 11.379940 0.086679 74 O -0.054182 9.230043 6.265269 -0.532293 35.304918 0.57211779E+03 0.13903712E+05 8.502362 7.379433 0.783004 2.297145 0.997546 27.671082 72.023596 0.706105 0.356937 -1.145978 0.004759 -0.026231 -0.001162 0.026684 0.035923 0.019519 -0.032911 0.009306 -0.388647 -0.138237 0.037003 0.101234 9.248608 8.718335 3.948982 0.208681 13.287029 0.056137 5.740461 0.026029 75 O 1.637701 9.240714 3.622356 -0.568876 44.852041 0.74632788E+03 0.19437411E+05 10.112078 8.536976 0.027679 2.045170 0.993368 29.109290 79.147930 0.642226 0.366193 -1.135519 0.009356 -0.009531 0.015685 0.020601 -0.005342 0.017057 0.000804 0.103510 -0.120186 -0.042836 -0.031744 0.074580 11.400611 18.672516 0.498359 0.709611 9.102047 -0.914766 6.427271 0.074832 76 O -0.309094 10.350453 3.142548 -0.485881 37.098325 0.57274223E+03 0.14134687E+05 9.121707 7.723540 -0.337670 1.948335 0.994759 27.817485 76.655962 0.635440 0.390575 -1.103659 -0.016462 -0.008929 0.005624 0.019554 -0.034544 -0.002789 0.038329 0.002007 0.238969 -0.078820 -0.013227 0.092047 10.021516 12.415058 -4.010754 0.956607 11.073872 -1.783391 6.575617 -0.000218 77 O -0.148289 8.429750 17.122424 -0.512337 36.401909 0.57546571E+03 0.14091074E+05 8.753465 7.473739 0.278417 2.127731 0.998260 28.013186 74.660912 0.687217 0.363988 -1.133461 -0.029940 -0.028498 -0.022027 0.046838 -0.000688 0.026236 0.050137 -0.018899 -0.017208 -0.056547 -0.002030 0.058577 9.485198 7.004016 2.070715 2.109541 10.070787 3.590279 11.380792 0.086631 78 O 3.350952 6.775812 16.178669 -0.532236 35.305591 0.57212956E+03 0.13904063E+05 8.502438 7.379474 0.782972 2.297132 0.997546 27.671327 72.024292 0.706108 0.356934 -1.145982 -0.004754 0.026215 -0.001192 0.026670 0.035928 -0.019514 0.032914 0.009292 -0.388771 -0.138275 0.037017 0.101258 9.248732 8.718452 3.949088 -0.208666 13.287271 -0.056131 5.740473 0.025952 79 O 1.659069 6.765141 13.535756 -0.568890 44.852461 0.74633464E+03 0.19437617E+05 10.112086 8.536967 0.027794 2.045200 0.993368 29.109488 79.148335 0.642232 0.366189 -1.135523 -0.009359 0.009511 0.015704 0.020608 -0.005346 -0.017057 -0.000809 0.103524 -0.120202 -0.042842 -0.031748 0.074590 11.400651 18.672606 0.498405 -0.709608 9.102097 0.914749 6.427248 0.074791 80 O 3.605864 5.655402 13.055948 -0.485881 37.098209 0.57273858E+03 0.14134563E+05 9.121645 7.723479 -0.337550 1.948370 0.994759 27.817451 76.655577 0.635447 0.390572 -1.103662 0.016470 0.008919 0.005657 0.019566 -0.034546 0.002788 -0.038328 0.002010 0.238948 -0.078818 -0.013222 0.092040 10.021463 12.415011 -4.010734 -0.956598 11.073844 1.783370 6.575535 -0.000241 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.994211 The total net atomic charge of the unit cell is -0.000005 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= 196 The rms potential error without charges in kcal/mol is= 2.18514 The rms potential error with partial charges in kcal/mol is= 0.91940 The RRMSE value at monopole order= 0.42075 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92849 The RRMSE value at monopole order with cloud penetration is= 0.42491 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19516 The RRMSE value at dipole order= 0.08931 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20755 The RRMSE value at dipole order with cloud penetration= 0.09498 ****************************************************** 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.