136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.582600 0.000000 0.000000 }, { -4.121376 11.278046 0.000000 }, { 0.000000 0.000000 18.147000 }] La 3.006343 7.274114 16.902660 1.906070 La 6.685493 9.642955 7.829160 1.906070 La 3.454881 4.003932 1.244340 1.906069 La -0.224269 1.635091 10.317840 1.906070 H 6.083848 3.304467 15.606420 0.092587 H 6.193578 5.387523 14.588373 0.097104 H 5.191305 4.907078 13.479592 0.105874 H 7.361781 4.713095 12.633941 0.107531 H 7.798766 3.850325 13.869752 0.096552 H 5.945823 3.045072 11.904432 0.092017 H 6.744614 1.400733 14.027631 0.103289 H 5.715542 1.013896 12.909776 0.102494 H 4.163333 2.536433 13.717317 0.101436 H 4.622786 1.655617 14.931352 0.108304 H -0.589042 5.492408 16.967445 0.102754 H -0.355359 7.204416 0.353867 0.105507 H -1.044185 6.338262 1.466278 0.099550 H 8.816179 3.936038 0.845650 0.106056 H 9.085823 3.444315 17.526373 0.109100 H 7.729364 2.334556 6.532920 0.092587 H 7.619634 0.251500 5.514873 0.097104 H 8.621907 0.731945 4.406092 0.105874 H 6.451431 0.925928 3.560441 0.107531 H 6.014446 1.788698 4.796252 0.096552 H 7.867389 2.593951 2.830932 0.092017 H 7.068598 4.238290 4.954131 0.103289 H 8.097670 4.625127 3.836276 0.102493 H -0.932721 3.102590 4.643817 0.101436 H -1.392174 3.983406 5.857852 0.108304 H 3.819654 0.146615 7.893945 0.102754 H -0.535405 9.712653 9.427366 0.105507 H 0.153421 10.578807 10.539778 0.099550 H 4.997033 1.702985 9.919150 0.106056 H 4.727389 2.194708 8.452873 0.109099 H 0.377376 7.973579 2.540580 0.092587 H 0.267646 5.890523 3.558627 0.097104 H 1.269919 6.370968 4.667408 0.105874 H -0.900557 6.564951 5.513059 0.107531 H -1.337542 7.427721 4.277248 0.096552 H 0.515401 8.232974 6.242568 0.092018 H -0.283390 9.877313 4.119369 0.103289 H 0.745682 10.264150 5.237224 0.102494 H 2.297891 8.741613 4.429683 0.101436 H 1.838438 9.622429 3.215648 0.108304 H 7.050266 5.785638 1.179555 0.102754 H 6.816583 4.073630 17.793133 0.105507 H 7.505409 4.939784 16.680722 0.099550 H -2.354955 7.342008 17.301350 0.106056 H -2.624599 7.833731 0.620627 0.109100 H -1.268140 8.943490 11.614080 0.092587 H -1.158410 11.026546 12.632127 0.097104 H -2.160683 10.546101 13.740908 0.105874 H 0.009793 10.352118 14.586559 0.107531 H 0.446778 9.489348 13.350748 0.096552 H -1.406165 8.684095 15.316068 0.092017 H -0.607374 7.039756 13.192869 0.103289 H -1.636446 6.652919 14.310724 0.102493 H 7.393945 8.175456 13.503183 0.101436 H 7.853398 7.294640 12.289148 0.108304 H 2.641570 11.131431 10.253055 0.102754 H 6.996629 1.565393 8.719634 0.105507 H 6.307803 0.699239 7.607222 0.099550 H 1.464191 9.575061 8.227850 0.106056 H 1.733835 9.083338 9.694127 0.109099 C 4.257455 4.111976 15.980248 0.678561 C 5.335988 3.572885 15.038419 -0.122289 C 5.892379 4.616104 14.083887 -0.208032 C 7.060584 4.048819 13.274531 -0.196472 C 6.653759 2.784550 12.534133 -0.106220 C 6.054269 1.749225 13.443298 -0.198890 C 4.914514 2.325533 14.292577 -0.192206 C -0.652476 5.263464 17.911089 -0.118320 C -1.028585 6.524350 0.513560 -0.195929 C 8.859185 4.217989 18.065338 -0.189644 C 7.829452 2.289443 11.692112 0.610527 C 0.719809 4.786403 0.214135 0.667384 C 9.555757 1.527047 6.906748 0.678561 C 8.477224 2.066138 5.964919 -0.122290 C 7.920833 1.022919 5.010387 -0.208032 C 6.752628 1.590204 4.201030 -0.196472 C 7.159453 2.854473 3.460633 -0.106220 C 7.758943 3.889798 4.369798 -0.198890 C 8.898698 3.313490 5.219077 -0.192206 C 3.883088 0.375559 8.837589 -0.118321 C 0.137821 10.392719 9.587060 -0.195929 C 4.954027 1.421034 8.991839 -0.189644 C 5.983760 3.349580 2.618612 0.610527 C 2.510803 0.852620 9.287635 0.667384 C 2.203769 7.166070 2.166752 0.678561 C 1.125236 7.705161 3.108581 -0.122290 C 0.568845 6.661942 4.063113 -0.208032 C -0.599360 7.229227 4.872469 -0.196472 C -0.192535 8.493496 5.612867 -0.106221 C 0.406955 9.528821 4.703702 -0.198890 C 1.546710 8.952513 3.854423 -0.192206 C 7.113700 6.014582 0.235911 -0.118321 C 7.489809 4.753696 17.633440 -0.195930 C -2.397961 7.060057 0.081661 -0.189644 C -1.368228 8.988603 6.454888 0.610527 C 5.741415 6.491643 17.932865 0.667384 C -3.094533 9.750999 11.240252 0.678561 C -2.016000 9.211908 12.182081 -0.122290 C -1.459609 10.255127 13.136613 -0.208032 C -0.291404 9.687842 13.945969 -0.196472 C -0.698229 8.423573 14.686367 -0.106220 C -1.297719 7.388248 13.777202 -0.198890 C -2.437474 7.964556 12.927923 -0.192206 C 2.578136 10.902487 9.309411 -0.118320 C 6.323403 0.885327 8.559940 -0.195930 C 1.507197 9.857012 9.155162 -0.189644 C 0.477464 7.928466 15.528388 0.610527 C 3.950421 10.425426 8.859365 0.667384 O 3.742031 5.218352 15.691711 -0.635381 O 1.722597 5.404440 17.914718 -0.694377 O 8.405410 1.225924 12.004240 -0.621542 O 8.184787 2.970637 10.713989 -0.642855 O 3.989020 3.421759 16.987407 -0.649999 O 0.838311 3.822130 0.992641 -0.620538 O 10.071181 0.420671 6.618211 -0.635381 O 1.508015 0.234583 8.841218 -0.694377 O 5.407802 4.413099 2.930740 -0.621542 O 5.628425 2.668386 1.640489 -0.642854 O -0.758408 2.217264 7.913907 -0.649999 O 2.392301 1.816893 10.066141 -0.620538 O 2.719193 6.059694 2.455289 -0.635381 O 4.738627 5.873606 0.232282 -0.694377 O -1.944186 10.052122 6.142760 -0.621542 O -1.723563 8.307409 7.433011 -0.642855 O 2.472204 7.856287 1.159593 -0.650000 O 5.622913 7.455916 17.154359 -0.620538 O -3.609957 10.857375 11.528789 -0.635381 O 4.953209 11.043463 9.305782 -0.694377 O 1.053422 6.864947 15.216260 -0.621542 O 0.832799 8.609660 16.506511 -0.642855 O 7.219632 9.060782 10.233093 -0.649999 O 4.068923 9.461153 8.080859 -0.620538 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 La 3.006343 7.274114 16.902660 1.906070 180.954356 0.50253340E+04 0.19807572E+06 22.961022 20.695253 1.634237 2.100968 0.999367 103.099372 281.265998 0.486219 0.319601 -1.250464 -0.016248 0.012715 -0.009429 0.022684 0.129817 -0.124772 -0.038299 -0.319703 0.143435 -0.266345 0.044012 0.222333 25.741420 34.738056 -6.107469 3.020446 19.984415 -2.087601 22.501788 0.000023 2 La 6.685493 9.642955 7.829160 1.906070 180.954450 0.50253372E+04 0.19807587E+06 22.961031 20.695260 1.634237 2.100968 0.999366 103.099388 281.266073 0.486219 0.319601 -1.250464 0.016247 -0.012715 -0.009427 0.022683 0.129818 0.124772 0.038300 -0.319705 0.143436 -0.266346 0.044012 0.222334 25.741431 34.738076 -6.107473 -3.020450 19.984423 2.087602 22.501794 0.000009 3 La 3.454881 4.003932 1.244340 1.906069 180.954518 0.50253400E+04 0.19807601E+06 22.961037 20.695266 1.634235 2.100967 0.999366 103.099410 281.266163 0.486219 0.319601 -1.250464 0.016249 -0.012714 0.009428 0.022684 0.129818 -0.124772 -0.038300 -0.319704 0.143436 -0.266346 0.044012 0.222334 25.741437 34.738078 -6.107473 3.020446 19.984430 -2.087602 22.501802 0.000017 4 La -0.224269 1.635091 10.317840 1.906070 180.954352 0.50253339E+04 0.19807571E+06 22.961020 20.695251 1.634239 2.100968 0.999367 103.099380 281.266013 0.486219 0.319601 -1.250464 -0.016246 0.012714 0.009428 0.022682 0.129818 0.124772 0.038301 -0.319705 0.143436 -0.266346 0.044012 0.222335 25.741418 34.738055 -6.107469 -3.020446 19.984414 2.087601 22.501786 0.000013 5 H 6.083848 3.304467 15.606420 0.092587 1.132733 0.93882457E+01 0.95967262E+02 1.801396 1.790988 -0.967083 2.404084 0.996014 3.750309 10.727602 0.467666 1.281244 -0.708431 0.028732 -0.016219 0.011003 0.034780 -0.003214 0.004691 -0.007075 0.001671 -0.001695 -0.007797 -0.002245 0.010042 1.820369 1.881417 0.009069 0.329021 1.572448 0.101505 2.007243 -0.000000 6 H 6.193578 5.387523 14.588373 0.097104 1.136064 0.87152278E+01 0.87607562E+02 1.811642 1.731458 -0.958576 2.406224 0.996362 3.747791 10.695184 0.472353 1.289961 -0.705929 0.010968 0.018256 0.014152 0.025571 0.008225 -0.000632 0.004022 -0.008398 0.007315 -0.010993 0.001536 0.009457 1.862960 1.599756 0.304911 0.120253 2.121365 0.444516 1.867758 -0.000001 7 H 5.191305 4.907078 13.479592 0.105874 1.206000 0.99460815E+01 0.10141770E+03 1.772350 1.764728 -0.775116 2.495241 0.998848 3.436920 9.291339 0.511575 1.174180 -0.736403 -0.019792 0.001767 -0.018699 0.027285 0.000431 0.003266 -0.007354 0.007456 0.008340 -0.009871 0.001535 0.008335 1.758816 1.874445 -0.156625 0.272455 1.601603 -0.097677 1.800399 -0.000001 8 H 7.361781 4.713095 12.633941 0.107531 1.109914 0.84452815E+01 0.83392960E+02 1.720783 1.655902 -0.828094 2.470444 0.998211 3.500292 9.582854 0.509453 1.217549 -0.723377 0.000776 0.019354 -0.021226 0.028735 0.001272 -0.000075 -0.004777 -0.007575 0.000517 -0.004349 -0.002788 0.007137 1.752744 1.486300 0.295052 -0.233374 2.010984 -0.296997 1.760947 -0.000000 9 H 7.798766 3.850325 13.869752 0.096552 1.143124 0.93464802E+01 0.94224256E+02 1.733509 1.728491 -0.665644 2.539757 0.999670 3.469160 9.452613 0.506843 1.198720 -0.729569 0.012792 -0.009209 0.018405 0.024232 -0.003099 0.004567 0.000879 0.003802 0.001397 -0.005735 -0.000349 0.006084 1.726462 1.857369 -0.003173 0.300894 1.524120 0.045975 1.797898 -0.000000 10 H 5.945823 3.045072 11.904432 0.092017 1.197904 0.10049217E+02 0.10366756E+03 1.822677 1.817578 -0.817718 2.471232 0.997733 3.627708 10.160125 0.481626 1.232779 -0.720940 -0.026514 0.012985 -0.013927 0.032643 -0.000458 0.002459 -0.004684 -0.001264 0.004524 -0.004612 -0.001481 0.006093 1.826031 1.829600 -0.016434 0.277732 1.616116 0.079545 2.032378 -0.000000 11 H 6.744614 1.400733 14.027631 0.103289 1.219867 0.10149411E+02 0.10394333E+03 1.775780 1.774086 -0.862423 2.452094 0.998305 3.483159 9.415402 0.514293 1.162894 -0.738699 0.019509 -0.002919 0.016354 0.025623 -0.000065 0.002851 -0.005489 0.003187 0.013579 -0.006827 -0.001192 0.008019 1.757119 1.839646 -0.159633 0.239849 1.639483 -0.100200 1.792229 0.000000 12 H 5.715542 1.013896 12.909776 0.102494 1.058393 0.77559875E+01 0.75338125E+02 1.700296 1.611304 -0.675271 2.540639 0.999331 3.500706 9.657372 0.502318 1.255305 -0.714402 -0.011213 -0.016480 -0.015934 0.025519 0.006023 -0.000399 0.006063 -0.002866 0.005440 -0.008887 0.000145 0.008743 1.765119 1.513891 0.351361 0.135876 2.026622 0.463544 1.754844 -0.000000 13 H 4.163333 2.536433 13.717317 0.101436 1.098648 0.88099585E+01 0.87285785E+02 1.671781 1.664913 -0.621743 2.563389 0.999932 3.362688 9.006628 0.523957 1.179887 -0.734365 -0.014027 0.010227 -0.016452 0.023917 -0.004372 0.001316 0.002326 0.002111 -0.003031 -0.005538 0.000504 0.005034 1.664199 1.838892 -0.011386 0.294593 1.487236 0.046212 1.666469 -0.000001 14 H 4.622786 1.655617 14.931352 0.108304 1.090489 0.83005672E+01 0.81235702E+02 1.673181 1.621076 -0.745180 2.509829 0.999145 3.390206 9.102220 0.527153 1.187217 -0.731313 -0.001646 -0.017760 0.021344 0.027816 0.001178 -0.001148 -0.004467 -0.003868 0.003014 -0.003254 -0.002756 0.006010 1.692419 1.444543 0.267042 -0.197272 1.930321 -0.243486 1.702392 -0.000000 15 H -0.589042 5.492408 16.967445 0.102754 1.051205 0.84189176E+01 0.83711212E+02 1.711349 1.696020 -0.872759 2.456079 0.997250 3.591387 10.118280 0.480775 1.281259 -0.708722 -0.003357 0.009249 -0.034159 0.035547 -0.001409 -0.002247 0.003129 -0.004269 0.011672 -0.004757 -0.001592 0.006349 1.726789 1.579569 0.044553 -0.062984 1.478774 -0.208765 2.122024 0.000000 16 H -0.355359 7.204416 0.353867 0.105507 1.123281 0.88411041E+01 0.89638048E+02 1.830226 1.769611 -1.133725 2.324593 0.994022 3.840261 11.186923 0.454820 1.328252 -0.697299 0.016448 0.022754 -0.010404 0.029942 0.001662 -0.000587 0.000167 -0.008976 -0.020530 -0.006910 -0.001298 0.008208 1.868601 2.105560 0.485810 -0.030630 1.842670 -0.074029 1.657573 0.000000 17 H -1.044185 6.338262 1.466278 0.099550 0.950278 0.72016746E+01 0.68993716E+02 1.608192 1.573530 -0.689182 2.535267 0.998904 3.540441 9.850394 0.495886 1.289282 -0.706307 -0.004375 -0.007139 0.025135 0.026493 -0.003873 0.000341 0.000144 -0.000552 0.020365 -0.007285 0.000486 0.006800 1.638002 1.416820 0.064825 0.128849 1.320919 -0.043731 2.176267 -0.000000 18 H 8.816179 3.936038 0.845650 0.106056 1.038923 0.80531103E+01 0.79331450E+02 1.707103 1.664883 -0.853055 2.459864 0.997299 3.608000 10.177192 0.481714 1.290729 -0.706153 -0.002548 -0.002177 0.025614 0.025832 0.004094 -0.001685 -0.002263 0.003278 0.019226 -0.007680 0.000101 0.007579 1.733789 1.509132 0.062144 -0.080062 1.479448 -0.301842 2.212787 -0.000000 19 H 9.085823 3.444315 17.526373 0.109100 1.083858 0.82847675E+01 0.80082816E+02 1.598936 1.569111 -0.625155 2.567396 0.999919 3.176678 8.152784 0.568577 1.114444 -0.751874 0.006379 -0.018034 -0.018444 0.026573 0.000914 -0.003451 0.006854 0.002371 -0.005688 -0.008906 0.002373 0.006533 1.598228 1.432763 -0.113150 -0.058765 1.783838 0.341449 1.578084 -0.000000 20 H 7.729364 2.334556 6.532920 0.092587 1.132733 0.93882466E+01 0.95967268E+02 1.801396 1.790987 -0.967083 2.404084 0.996014 3.750309 10.727600 0.467666 1.281244 -0.708431 -0.028732 0.016219 0.011003 0.034780 -0.003214 -0.004691 0.007075 0.001671 -0.001695 -0.007797 -0.002245 0.010042 1.820369 1.881416 0.009069 -0.329021 1.572448 -0.101505 2.007243 -0.000000 21 H 7.619634 0.251500 5.514873 0.097104 1.136064 0.87152248E+01 0.87607532E+02 1.811642 1.731459 -0.958576 2.406224 0.996362 3.747791 10.695187 0.472353 1.289962 -0.705929 -0.010968 -0.018256 0.014152 0.025571 0.008225 0.000632 -0.004022 -0.008398 0.007315 -0.010993 0.001536 0.009457 1.862960 1.599756 0.304911 -0.120254 2.121366 -0.444516 1.867758 -0.000001 22 H 8.621907 0.731945 4.406092 0.105874 1.206002 0.99461160E+01 0.10141817E+03 1.772355 1.764733 -0.775115 2.495242 0.998848 3.436924 9.291363 0.511574 1.174183 -0.736403 0.019792 -0.001767 -0.018699 0.027285 0.000431 -0.003266 0.007354 0.007456 0.008340 -0.009871 0.001535 0.008335 1.758821 1.874450 -0.156626 -0.272456 1.601607 0.097677 1.800405 -0.000001 23 H 6.451431 0.925928 3.560441 0.107531 1.109913 0.84452703E+01 0.83392822E+02 1.720782 1.655901 -0.828092 2.470444 0.998211 3.500291 9.582850 0.509453 1.217549 -0.723377 -0.000776 -0.019354 -0.021226 0.028735 0.001272 0.000075 0.004777 -0.007575 0.000517 -0.004349 -0.002788 0.007137 1.752742 1.486299 0.295052 0.233374 2.010983 0.296997 1.760945 -0.000000 24 H 6.014446 1.788698 4.796252 0.096552 1.143124 0.93464787E+01 0.94224233E+02 1.733508 1.728491 -0.665643 2.539757 0.999670 3.469159 9.452608 0.506844 1.198719 -0.729569 -0.012792 0.009209 0.018405 0.024232 -0.003099 -0.004567 -0.000879 0.003802 0.001397 -0.005735 -0.000349 0.006084 1.726462 1.857368 -0.003173 -0.300894 1.524120 -0.045975 1.797898 -0.000000 25 H 7.867389 2.593951 2.830932 0.092017 1.197904 0.10049214E+02 0.10366752E+03 1.822676 1.817578 -0.817717 2.471232 0.997733 3.627708 10.160124 0.481626 1.232779 -0.720940 0.026514 -0.012986 -0.013927 0.032643 -0.000458 -0.002459 0.004684 -0.001264 0.004524 -0.004612 -0.001481 0.006093 1.826031 1.829599 -0.016434 -0.277732 1.616115 -0.079545 2.032377 -0.000000 26 H 7.068598 4.238290 4.954131 0.103289 1.219866 0.10149395E+02 0.10394312E+03 1.775778 1.774084 -0.862422 2.452094 0.998305 3.483157 9.415391 0.514293 1.162893 -0.738700 -0.019509 0.002919 0.016354 0.025623 -0.000065 -0.002851 0.005489 0.003187 0.013579 -0.006827 -0.001191 0.008018 1.757117 1.839643 -0.159632 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-2.624599 7.833731 0.620627 0.109100 1.083858 0.82847691E+01 0.80082832E+02 1.598935 1.569111 -0.625155 2.567396 0.999919 3.176678 8.152783 0.568577 1.114443 -0.751874 -0.006379 0.018034 0.018444 0.026573 0.000915 -0.003451 0.006854 0.002371 -0.005687 -0.008906 0.002373 0.006533 1.598228 1.432763 -0.113149 -0.058765 1.783838 0.341449 1.578085 -0.000001 50 H -1.268140 8.943490 11.614080 0.092587 1.132733 0.93882415E+01 0.95967207E+02 1.801396 1.790987 -0.967083 2.404084 0.996014 3.750308 10.727598 0.467666 1.281244 -0.708431 0.028732 -0.016219 -0.011003 0.034780 -0.003214 -0.004691 0.007075 0.001671 -0.001695 -0.007797 -0.002245 0.010042 1.820369 1.881416 0.009069 -0.329021 1.572448 -0.101505 2.007243 -0.000000 51 H -1.158410 11.026546 12.632127 0.097104 1.136065 0.87152296E+01 0.87607590E+02 1.811642 1.731459 -0.958576 2.406224 0.996362 3.747792 10.695190 0.472353 1.289962 -0.705929 0.010968 0.018256 -0.014152 0.025571 0.008225 0.000632 -0.004022 -0.008398 0.007315 -0.010993 0.001536 0.009457 1.862961 1.599757 0.304911 -0.120254 2.121366 -0.444516 1.867759 -0.000001 52 H -2.160683 10.546101 13.740908 0.105874 1.206003 0.99461174E+01 0.10141819E+03 1.772355 1.764733 -0.775116 2.495241 0.998848 3.436924 9.291365 0.511573 1.174183 -0.736403 -0.019792 0.001767 0.018699 0.027285 0.000431 -0.003266 0.007354 0.007456 0.008341 -0.009871 0.001535 0.008335 1.758821 1.874451 -0.156626 -0.272457 1.601608 0.097677 1.800405 -0.000001 53 H 0.009793 10.352118 14.586559 0.107531 1.109914 0.84452790E+01 0.83392930E+02 1.720783 1.655902 -0.828093 2.470444 0.998211 3.500292 9.582854 0.509453 1.217549 -0.723377 0.000776 0.019354 0.021226 0.028735 0.001272 0.000075 0.004777 -0.007575 0.000517 -0.004349 -0.002788 0.007137 1.752743 1.486300 0.295052 0.233374 2.010984 0.296997 1.760947 -0.000000 54 H 0.446778 9.489348 13.350748 0.096552 1.143125 0.93464900E+01 0.94224376E+02 1.733509 1.728492 -0.665644 2.539756 0.999670 3.469162 9.452618 0.506844 1.198719 -0.729569 0.012792 -0.009209 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-0.675272 2.540639 0.999331 3.500707 9.657376 0.502318 1.255306 -0.714402 -0.011213 -0.016480 0.015934 0.025519 0.006023 0.000399 -0.006063 -0.002866 0.005440 -0.008887 0.000145 0.008743 1.765120 1.513892 0.351361 -0.135876 2.026623 -0.463544 1.754844 -0.000000 58 H 7.393945 8.175456 13.503183 0.101436 1.098648 0.88099533E+01 0.87285723E+02 1.671781 1.664913 -0.621743 2.563389 0.999932 3.362687 9.006626 0.523957 1.179888 -0.734365 -0.014027 0.010227 0.016452 0.023917 -0.004372 -0.001316 -0.002326 0.002111 -0.003031 -0.005538 0.000505 0.005034 1.664199 1.838892 -0.011386 -0.294593 1.487235 -0.046212 1.666469 -0.000001 59 H 7.853398 7.294640 12.289148 0.108304 1.090489 0.83005641E+01 0.81235656E+02 1.673180 1.621075 -0.745180 2.509829 0.999145 3.390205 9.102213 0.527154 1.187216 -0.731314 -0.001646 -0.017760 -0.021344 0.027816 0.001178 0.001148 0.004467 -0.003868 0.003014 -0.003254 -0.002756 0.006010 1.692418 1.444542 0.267042 0.197272 1.930320 0.243486 1.702391 -0.000000 60 H 2.641570 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0.23775419E+03 0.48794961E+04 6.969312 5.587511 -0.288824 1.982688 0.998902 21.592704 60.915165 0.606065 0.492425 -1.005307 -0.063252 0.013818 -0.028169 0.070607 0.067494 -0.075556 -0.030503 0.058009 -0.060226 -0.077735 -0.049485 0.127219 7.899196 7.307453 -2.300730 3.085998 7.366254 -0.631275 9.023880 0.000001 102 C -2.016000 9.211908 12.182081 -0.122290 30.250493 0.44892370E+03 0.10639820E+05 8.564024 7.059613 -0.324273 1.910857 0.997353 28.284923 81.660364 0.620760 0.416314 -1.064203 0.014407 -0.024780 0.101407 0.105380 0.002887 -0.002720 0.017058 -0.030977 -0.009519 -0.017237 -0.009583 0.026820 10.067661 8.521827 -0.328497 3.148951 9.718319 -3.274054 11.962838 0.000000 103 C -1.459609 10.255127 13.136613 -0.208032 26.103935 0.42927228E+03 0.10132340E+05 7.773201 6.934751 -0.208805 1.913208 0.998997 30.230124 89.135056 0.617688 0.420107 -1.054301 0.031022 -0.091599 0.007413 0.096993 0.014856 0.022500 0.007836 -0.015216 0.001013 -0.027926 -0.002206 0.030131 8.394016 7.964133 0.032266 2.427838 8.088392 -1.028971 9.129524 -0.000000 104 C -0.291404 9.687842 13.945969 -0.196472 26.539554 0.41771352E+03 0.97691500E+04 7.843481 6.815129 -0.061438 1.969361 0.998511 29.510120 85.940764 0.628097 0.416966 -1.058801 -0.094893 -0.039993 -0.013204 0.103820 -0.000726 0.008186 -0.005951 -0.029030 -0.007255 -0.017841 0.000014 0.017826 8.726365 7.561097 0.242135 1.819614 9.531762 -2.701702 9.086235 0.000001 105 C -0.698229 8.423573 14.686367 -0.106220 29.408419 0.43514238E+03 0.10230794E+05 8.401229 6.956039 -0.264058 1.934779 0.997376 27.903243 80.176544 0.624747 0.416988 -1.064014 -0.020934 0.019354 -0.093829 0.098064 0.003719 0.002578 0.008170 -0.043549 0.014057 -0.024560 0.001081 0.023479 9.769598 8.762788 -0.148661 3.313867 9.511777 -2.763091 11.034229 0.000000 106 C -1.297719 7.388248 13.777202 -0.198890 25.863630 0.41716341E+03 0.97597924E+04 7.706518 6.829335 -0.123796 1.947398 0.999099 29.612606 86.449055 0.624439 0.419259 -1.056623 -0.028456 0.094913 -0.004562 0.099192 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0.997710 29.443629 86.243886 0.619612 0.420103 -1.055939 -0.068763 -0.041357 0.064096 0.102699 -0.009399 -0.001134 -0.014694 -0.019295 -0.047725 -0.022435 -0.003306 0.025741 8.193796 10.702831 -0.154634 -1.106844 6.811632 -0.642246 7.066925 -0.000001 110 C 1.507197 9.857012 9.155162 -0.189644 25.472915 0.40605883E+03 0.94126762E+04 7.590194 6.700473 -0.015120 1.987369 0.999242 28.975396 83.517442 0.637278 0.414623 -1.062204 -0.026079 0.089791 0.029530 0.098054 0.008661 0.000429 -0.009218 0.019664 -0.083872 -0.030549 0.003312 0.027237 8.308832 11.590798 0.764608 -0.698113 6.996023 0.179674 6.339675 0.000000 111 C 0.477464 7.928466 15.528388 0.610527 21.122979 0.25386082E+03 0.52728844E+04 7.108715 5.684658 -0.080520 2.034781 0.999451 22.177392 62.042477 0.617745 0.477358 -1.017615 0.017743 -0.018342 0.032415 0.041255 0.061074 -0.078605 -0.043493 -0.035445 0.047183 -0.092786 -0.030047 0.122833 8.090096 8.113854 -2.351960 3.651373 7.305271 -0.850203 8.851163 0.000001 112 C 3.950421 10.425426 8.859365 0.667384 20.495751 0.23534603E+03 0.48202377E+04 7.079892 5.557953 -0.185128 2.018590 0.999128 21.580291 60.918901 0.607562 0.492214 -1.004905 0.051596 -0.014254 -0.004034 0.053681 0.014040 0.031436 -0.094592 -0.095856 0.178344 -0.100694 -0.036118 0.136812 8.183797 12.848166 -0.260541 -0.389264 6.167720 1.749902 5.535506 0.000000 113 O 3.742031 5.218352 15.691711 -0.635381 35.174427 0.58020529E+03 0.14218035E+05 8.500354 7.465960 0.298261 2.130274 0.995865 28.722407 76.260186 0.693789 0.360264 -1.137838 -0.010972 -0.078335 -0.026159 0.083313 0.004752 0.057909 0.015955 -0.001299 -0.142376 -0.081276 0.021508 0.059768 9.245559 9.650263 -4.640164 -1.094054 11.247771 0.878427 6.838642 -0.000001 114 O 1.722597 5.404440 17.914718 -0.694377 47.360765 0.76968461E+03 0.20301843E+05 10.570703 8.742829 -0.240604 1.932217 0.995078 30.897362 85.934663 0.623535 0.372411 -1.125118 -0.069940 -0.026361 -0.014347 0.076107 0.039097 -0.027913 0.053383 -0.017998 0.053677 -0.081357 0.018001 0.063357 12.322354 19.908708 2.855368 -3.219260 8.257913 -1.364785 8.800440 -0.000002 115 O 8.405410 1.225924 12.004240 -0.621542 29.894129 0.49187870E+03 0.11550712E+05 7.491984 6.768227 0.653301 2.243360 0.997539 28.131501 72.800463 0.746848 0.349239 -1.148236 -0.062997 -0.016055 0.011737 0.066062 -0.027200 0.050758 0.019894 -0.069046 -0.138392 -0.089444 0.022368 0.067075 7.932074 8.441344 -3.402492 -0.962929 9.130442 0.476801 6.224435 -0.000000 116 O 8.184787 2.970637 10.713989 -0.642855 28.966874 0.46764968E+03 0.10836218E+05 7.272656 6.538848 0.741305 2.266184 0.998323 28.137796 72.164574 0.770967 0.342857 -1.154365 -0.078844 0.001624 0.007610 0.079227 0.053467 0.009408 -0.013716 -0.001122 0.158797 -0.081916 0.026663 0.055253 7.692371 6.491494 0.351794 -2.499659 6.509034 -0.896042 10.076586 -0.000001 117 O 3.989020 3.421759 16.987407 -0.649999 32.027108 0.52708210E+03 0.12601671E+05 7.878291 7.032143 0.466404 2.176798 0.997604 28.618387 74.893899 0.728162 0.351826 -1.145344 0.005351 -0.002116 -0.070907 0.071140 0.048493 0.036251 -0.023061 0.018168 0.109619 -0.081913 0.025171 0.056741 8.353207 6.469652 0.427254 -2.283703 6.506881 -1.200632 12.083088 -0.000001 118 O 0.838311 3.822130 0.992641 -0.620538 26.908627 0.43630322E+03 0.99320218E+04 6.880712 6.292311 0.854370 2.313197 0.998684 27.552032 69.945986 0.790667 0.340301 -1.156992 -0.064828 0.011448 -0.018086 0.068270 -0.015554 0.003732 0.000930 -0.111847 0.131285 -0.080045 0.036143 0.043902 7.097476 6.997725 -0.502982 0.474864 7.701168 -2.428612 6.593535 -0.000001 119 O 10.071181 0.420671 6.618211 -0.635381 35.174455 0.58020588E+03 0.14218054E+05 8.500361 7.465966 0.298261 2.130274 0.995865 28.722410 76.260217 0.693788 0.360264 -1.137838 0.010972 0.078335 -0.026159 0.083313 0.004752 -0.057909 -0.015955 -0.001299 -0.142376 -0.081276 0.021508 0.059768 9.245567 9.650271 -4.640168 1.094056 11.247781 -0.878428 6.838648 -0.000001 120 O 1.508015 0.234583 8.841218 -0.694377 47.360766 0.76968458E+03 0.20301842E+05 10.570704 8.742829 -0.240604 1.932217 0.995078 30.897360 85.934662 0.623535 0.372411 -1.125118 0.069940 0.026361 -0.014347 0.076107 0.039097 0.027913 -0.053383 -0.017997 0.053677 -0.081357 0.018001 0.063357 12.322355 19.908711 2.855368 3.219261 8.257913 1.364786 8.800441 -0.000002 121 O 5.407802 4.413099 2.930740 -0.621542 29.894114 0.49187839E+03 0.11550703E+05 7.491981 6.768224 0.653301 2.243360 0.997539 28.131498 72.800444 0.746848 0.349239 -1.148236 0.062997 0.016055 0.011737 0.066062 -0.027200 -0.050758 -0.019894 -0.069046 -0.138391 -0.089444 0.022368 0.067075 7.932070 8.441340 -3.402490 0.962928 9.130439 -0.476801 6.224432 -0.000000 122 O 5.628425 2.668386 1.640489 -0.642854 28.966853 0.46764926E+03 0.10836205E+05 7.272652 6.538845 0.741307 2.266185 0.998323 28.137786 72.164536 0.770967 0.342857 -1.154365 0.078844 -0.001625 0.007610 0.079227 0.053467 -0.009408 0.013716 -0.001122 0.158797 -0.081916 0.026663 0.055253 7.692367 6.491490 0.351793 2.499658 6.509030 0.896042 10.076580 -0.000001 123 O -0.758408 2.217264 7.913907 -0.649999 32.027112 0.52708220E+03 0.12601674E+05 7.878292 7.032144 0.466404 2.176799 0.997604 28.618388 74.893905 0.728162 0.351826 -1.145344 -0.005352 0.002116 -0.070907 0.071140 0.048493 -0.036251 0.023061 0.018168 0.109620 -0.081913 0.025171 0.056741 8.353208 6.469652 0.427254 2.283703 6.506882 1.200633 12.083090 -0.000001 124 O 2.392301 1.816893 10.066141 -0.620538 26.908634 0.43630338E+03 0.99320263E+04 6.880714 6.292313 0.854370 2.313197 0.998684 27.552034 69.945997 0.790667 0.340301 -1.156992 0.064828 -0.011448 -0.018086 0.068270 -0.015554 -0.003732 -0.000929 -0.111846 0.131286 -0.080045 0.036142 0.043903 7.097478 6.997728 -0.502982 -0.474864 7.701169 2.428612 6.593537 -0.000001 125 O 2.719193 6.059694 2.455289 -0.635381 35.174448 0.58020572E+03 0.14218048E+05 8.500358 7.465964 0.298260 2.130274 0.995865 28.722411 76.260212 0.693788 0.360264 -1.137838 0.010972 0.078335 0.026159 0.083313 0.004752 0.057909 0.015955 -0.001299 -0.142376 -0.081276 0.021508 0.059768 9.245564 9.650269 -4.640167 -1.094056 11.247778 0.878428 6.838647 -0.000001 126 O 4.738627 5.873606 0.232282 -0.694377 47.360775 0.76968477E+03 0.20301848E+05 10.570705 8.742830 -0.240605 1.932217 0.995078 30.897364 85.934675 0.623535 0.372411 -1.125118 0.069940 0.026361 0.014347 0.076107 0.039097 -0.027913 0.053383 -0.017997 0.053677 -0.081358 0.018001 0.063357 12.322356 19.908713 2.855369 -3.219262 8.257914 -1.364786 8.800442 -0.000002 127 O -1.944186 10.052122 6.142760 -0.621542 29.894157 0.49187928E+03 0.11550730E+05 7.491990 6.768232 0.653299 2.243359 0.997539 28.131511 72.800507 0.746848 0.349239 -1.148236 0.062997 0.016055 -0.011737 0.066061 -0.027200 0.050758 0.019895 -0.069046 -0.138392 -0.089444 0.022368 0.067075 7.932080 8.441352 -3.402496 -0.962930 9.130450 0.476802 6.224439 0.000000 128 O -1.723563 8.307409 7.433011 -0.642855 28.966873 0.46764966E+03 0.10836217E+05 7.272656 6.538848 0.741305 2.266184 0.998323 28.137794 72.164568 0.770967 0.342857 -1.154365 0.078844 -0.001624 -0.007609 0.079227 0.053467 0.009408 -0.013716 -0.001122 0.158797 -0.081916 0.026663 0.055253 7.692371 6.491494 0.351793 -2.499659 6.509034 -0.896042 10.076586 -0.000001 129 O 2.472204 7.856287 1.159593 -0.650000 32.027122 0.52708239E+03 0.12601679E+05 7.878293 7.032145 0.466403 2.176798 0.997604 28.618393 74.893922 0.728162 0.351826 -1.145344 -0.005352 0.002116 0.070907 0.071140 0.048493 0.036251 -0.023061 0.018168 0.109620 -0.081913 0.025171 0.056741 8.353210 6.469654 0.427254 -2.283704 6.506883 -1.200633 12.083093 -0.000002 130 O 5.622913 7.455916 17.154359 -0.620538 26.908648 0.43630366E+03 0.99320347E+04 6.880717 6.292315 0.854369 2.313196 0.998684 27.552038 69.946018 0.790667 0.340301 -1.156992 0.064828 -0.011448 0.018086 0.068270 -0.015554 0.003732 0.000930 -0.111846 0.131286 -0.080045 0.036142 0.043902 7.097481 6.997731 -0.502982 0.474865 7.701173 -2.428613 6.593539 -0.000001 131 O -3.609957 10.857375 11.528789 -0.635381 35.174432 0.58020541E+03 0.14218039E+05 8.500356 7.465962 0.298261 2.130274 0.995865 28.722403 76.260185 0.693788 0.360264 -1.137838 -0.010972 -0.078335 0.026159 0.083313 0.004752 -0.057909 -0.015955 -0.001299 -0.142376 -0.081276 0.021508 0.059768 9.245561 9.650266 -4.640165 1.094055 11.247774 -0.878428 6.838645 -0.000001 132 O 4.953209 11.043463 9.305782 -0.694377 47.360763 0.76968454E+03 0.20301841E+05 10.570703 8.742828 -0.240604 1.932217 0.995078 30.897361 85.934659 0.623535 0.372411 -1.125118 -0.069940 -0.026361 0.014347 0.076107 0.039097 0.027913 -0.053383 -0.017998 0.053677 -0.081357 0.018001 0.063357 12.322353 19.908707 2.855368 3.219260 8.257913 1.364786 8.800440 -0.000002 133 O 1.053422 6.864947 15.216260 -0.621542 29.894107 0.49187823E+03 0.11550698E+05 7.491979 6.768223 0.653300 2.243360 0.997539 28.131500 72.800443 0.746849 0.349239 -1.148236 -0.062997 -0.016055 -0.011737 0.066062 -0.027200 -0.050758 -0.019894 -0.069046 -0.138391 -0.089444 0.022368 0.067075 7.932068 8.441337 -3.402489 0.962927 9.130436 -0.476800 6.224430 -0.000000 134 O 0.832799 8.609660 16.506511 -0.642855 28.966870 0.46764959E+03 0.10836215E+05 7.272656 6.538848 0.741306 2.266185 0.998323 28.137793 72.164564 0.770967 0.342857 -1.154365 -0.078844 0.001624 -0.007609 0.079227 0.053467 -0.009408 0.013716 -0.001122 0.158797 -0.081916 0.026663 0.055253 7.692370 6.491493 0.351793 2.499659 6.509033 0.896042 10.076585 -0.000002 135 O 7.219632 9.060782 10.233093 -0.649999 32.027081 0.52708154E+03 0.12601654E+05 7.878285 7.032138 0.466405 2.176799 0.997604 28.618379 74.893860 0.728162 0.351826 -1.145344 0.005351 -0.002116 0.070907 0.071140 0.048493 -0.036251 0.023061 0.018168 0.109619 -0.081913 0.025172 0.056741 8.353201 6.469647 0.427254 2.283701 6.506877 1.200632 12.083079 -0.000001 136 O 4.068923 9.461153 8.080859 -0.620538 26.908670 0.43630411E+03 0.99320475E+04 6.880721 6.292319 0.854368 2.313196 0.998684 27.552049 69.946057 0.790666 0.340301 -1.156992 -0.064828 0.011448 0.018086 0.068270 -0.015554 -0.003732 -0.000930 -0.111845 0.131287 -0.080044 0.036142 0.043903 7.097485 6.997736 -0.502982 -0.474865 7.701177 2.428615 6.593543 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000034 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 97992 The rms potential error without charges in kcal/mol is= 8.59529 The rms potential error with partial charges in kcal/mol is= 1.05793 The RRMSE value at monopole order= 0.12308 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.06674 The RRMSE value at monopole order with cloud penetration is= 0.12411 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65367 The RRMSE value at dipole order= 0.07605 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63266 The RRMSE value at dipole order with cloud penetration= 0.07361 ****************************************************** 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.