296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.187500 0.000000 0.000000 }, { 0.000000 25.648700 0.000000 }, { 0.000000 -2.344698 16.875693 }] Gd 10.187167 18.505430 5.315506 2.067422 Gd 3.102654 5.335810 7.817159 2.072386 Gd 2.593417 5.970921 3.122341 2.067422 Gd 10.696404 19.140541 0.620688 2.072386 Gd 5.000332 4.798572 11.560187 2.067422 Gd 12.084846 17.968192 9.058534 2.072386 Gd 12.594083 17.333081 13.753352 2.067422 Gd 4.491096 4.163461 16.255005 2.072386 H 7.611975 14.896450 6.463390 0.107571 H 10.020713 14.385926 9.639396 0.124416 H 9.164138 12.250554 9.944846 0.120402 H 8.573344 21.322039 6.606834 0.093892 H 9.703294 21.939572 10.413990 0.120622 H 8.603719 23.981911 10.408927 0.118301 H 13.901119 15.335741 7.676753 0.096075 H 12.796988 14.729874 3.859471 0.120693 H 14.125894 12.827735 3.778468 0.121160 H 2.206744 9.906671 7.597437 0.108155 H 0.601425 8.954581 4.038353 0.113852 H 14.801737 11.050635 3.923599 0.119356 H 0.508781 1.908801 3.540520 0.101613 H 2.159663 1.672815 7.195795 0.118331 H 1.328906 -0.481158 7.432055 0.123539 H 14.833631 21.366310 7.857323 0.108994 H 12.690675 21.879307 4.497372 0.123243 H 13.788731 23.883474 4.102481 0.121408 H 0.018225 9.579901 1.974456 0.107571 H 2.426963 7.745727 15.674144 0.124416 H 1.570388 9.881099 15.368694 0.120402 H 0.979594 3.154312 1.831013 0.093892 H 2.109544 0.192081 14.899549 0.120622 H 1.009969 -1.850258 14.904612 0.118301 H 6.307369 9.140610 0.761094 0.096075 H 5.203238 9.746477 4.578376 0.120693 H 6.532144 11.648616 4.659379 0.121160 H 9.800494 14.569680 0.840410 0.108155 H 8.195175 15.521770 4.399493 0.113852 H 7.207987 13.425716 4.514248 0.119356 H 8.102531 22.567550 4.897326 0.101613 H 9.753412 22.803536 1.242051 0.118331 H 8.922656 24.957509 1.005791 0.123539 H 7.239881 3.110041 0.580524 0.108994 H 5.096925 2.597044 3.940474 0.123243 H 6.194981 0.592877 4.335366 0.121408 H 7.575525 8.407552 10.412303 0.107571 H 5.166787 8.918076 7.236297 0.124416 H 6.023363 11.053448 6.930847 0.120402 H 6.614156 1.981963 10.268859 0.093892 H 5.484206 1.364430 6.461703 0.120622 H 6.583781 -0.677909 6.466766 0.118301 H 1.286381 7.968261 9.198940 0.096075 H 2.390513 8.574128 13.016222 0.120693 H 1.061606 10.476267 13.097225 0.121160 H 12.980756 13.397331 9.278256 0.108155 H 14.586075 14.349421 12.837340 0.113852 H 0.385763 12.253367 12.952094 0.119356 H 14.678719 21.395201 13.335173 0.101613 H 13.027838 21.631187 9.679898 0.118331 H 13.858594 23.785160 9.443638 0.123539 H 0.353869 1.937692 9.018370 0.108994 H 2.496825 1.424695 12.378321 0.123243 H 1.398769 -0.579472 12.773212 0.121408 H -0.018225 13.724101 14.901237 0.107571 H 12.760537 15.558275 1.201549 0.124416 H 13.617112 13.422903 1.506999 0.120402 H 14.207906 20.149690 15.044680 0.093892 H 13.077956 23.111921 1.976144 0.120622 H 14.177531 25.154260 1.971081 0.118301 H 8.880131 14.163392 16.114599 0.096075 H 9.984262 13.557525 12.297317 0.120693 H 8.655356 11.655386 12.216314 0.121160 H 5.387006 8.734322 16.035283 0.108155 H 6.992325 7.782232 12.476200 0.113852 H 7.979512 9.878286 12.361445 0.119356 H 7.084969 0.736452 11.978367 0.101613 H 5.434087 0.500466 15.633642 0.118331 H 6.264844 -1.653507 15.869902 0.123539 H 7.947619 20.193961 16.295169 0.108994 H 10.090575 20.706958 12.935219 0.123243 H 8.992519 22.711125 12.540327 0.121408 C 7.874719 12.295123 8.387219 0.180775 C 7.923319 14.365917 7.162044 0.052424 C 8.901394 14.851881 8.021017 -0.066240 C 9.366131 14.060631 9.063935 -0.058770 C 8.852794 12.780853 9.247880 -0.151785 C 9.530156 16.193494 7.779694 0.683267 C 7.930912 23.877287 8.503662 0.186405 C 8.579419 21.854945 7.367928 0.039684 C 9.247669 21.426898 8.510412 -0.071956 C 9.256781 22.225327 9.649521 -0.062036 C 8.597644 23.449239 9.646146 -0.140915 C 10.031344 20.150765 8.501974 0.674528 C 14.809331 12.943323 5.678671 0.192719 C 13.946681 14.833861 6.895408 0.048852 C 13.217681 15.222718 5.776550 -0.078513 C 13.284506 14.469312 4.608752 -0.048200 C 14.080331 13.332180 4.559812 -0.170338 C 12.385406 16.417464 5.798488 0.668457 C 0.318937 11.736193 5.690484 0.182345 C 1.685812 10.137144 6.861657 0.066229 C 1.502044 9.223913 5.828864 -0.077568 C 0.724444 9.566587 4.728569 -0.062162 C 0.133650 10.822728 4.659379 -0.162721 C 2.004750 7.818321 5.884554 0.678708 C 0.420694 -0.576767 5.628044 0.183363 C 0.672806 1.428569 4.320177 0.044186 C 1.416994 2.004410 5.344532 -0.084371 C 1.663031 1.288379 6.510642 -0.054409 C 1.164881 -0.000927 6.652398 -0.146959 C 1.887806 3.402876 5.155524 0.720701 C 14.968800 23.827416 5.742798 0.182728 C 14.624044 21.871004 7.104667 0.050810 C 13.653562 21.424934 6.217005 -0.080274 C 13.340700 22.178940 5.091397 -0.059812 C 13.998319 23.378781 4.855137 -0.155175 C 12.862294 20.151400 6.466766 0.689486 C 0.280969 12.181228 0.050627 0.180775 C 0.329569 10.110434 1.275802 0.052424 C 1.307644 9.624470 0.416830 -0.066240 C 1.772381 8.071022 16.249605 -0.058770 C 1.259044 9.350800 16.065660 -0.151785 C 1.936406 8.282857 0.658152 0.683267 C 0.337163 -1.745634 16.809878 0.186405 C 0.985669 2.621406 1.069919 0.039684 C 1.653919 0.704755 16.803128 -0.071956 C 1.663031 -0.093674 15.664018 -0.062036 C 1.003894 -1.317586 15.667393 -0.140915 C 2.437594 1.980888 16.811565 0.674528 C 7.215581 11.533028 2.759176 0.192719 C 6.352931 9.642490 1.542438 0.048852 C 5.623931 9.253633 2.661297 -0.078513 C 5.690756 10.007039 3.829095 -0.048200 C 6.486581 11.144171 3.878034 -0.170338 C 4.791656 8.058887 2.639358 0.668457 C 7.912688 12.740158 2.747363 0.182345 C 9.279562 14.339207 1.576190 0.066229 C 9.095794 15.252438 2.608982 -0.077568 C 8.318194 14.909764 3.709277 -0.062162 C 7.727400 13.653623 3.778468 -0.162721 C 9.598500 16.658030 2.553292 0.678708 C 8.014444 25.053118 2.809803 0.183363 C 8.266556 23.047782 4.117669 0.044186 C 9.010744 22.471941 3.093315 -0.084371 C 9.256781 23.187972 1.927204 -0.054409 C 8.758631 24.477278 1.785448 -0.146959 C 9.481556 21.073475 3.282322 0.720701 C 7.375050 0.648935 2.695048 0.182728 C 7.030294 2.605347 1.333180 0.050810 C 6.059812 3.051417 2.220841 -0.080274 C 5.746950 2.297411 3.346450 -0.059812 C 6.404569 1.097570 3.582710 -0.155175 C 5.268544 4.324951 1.971081 0.689486 C 7.312781 11.008879 8.488474 0.180775 C 7.264181 8.938085 9.713649 0.052424 C 6.286106 8.452121 8.854676 -0.066240 C 5.821369 9.243371 7.811758 -0.058770 C 6.334706 10.523149 7.627813 -0.151785 C 5.657344 7.110508 9.095999 0.683267 C 7.256588 -0.573285 8.372031 0.186407 C 6.608081 1.449057 9.507765 0.039684 C 5.939831 1.877104 8.365281 -0.071956 C 5.930719 1.078675 7.226172 -0.062036 C 6.589856 -0.145237 7.229547 -0.140915 C 5.156156 3.153237 8.373719 0.674528 C 0.378169 10.360679 11.197022 0.192719 C 1.240819 8.470141 9.980285 0.048852 C 1.969819 8.081284 11.099143 -0.078513 C 1.902994 8.834690 12.266941 -0.048200 C 1.107169 9.971822 12.315881 -0.170338 C 2.802094 6.886538 11.077205 0.668457 C 14.868562 11.567809 11.185209 0.182345 C 13.501687 13.166858 10.014036 0.066229 C 13.685456 14.080089 11.046829 -0.077568 C 14.463056 13.737415 12.147124 -0.062162 C 15.053850 12.481274 12.216314 -0.162721 C 13.182750 15.485681 10.991139 0.678708 C 14.766806 23.880769 11.247649 0.183363 C 14.514694 21.875433 12.555516 0.044186 C 13.770506 21.299592 11.531161 -0.084371 C 13.524469 22.015623 10.365051 -0.054409 C 14.022619 23.304929 10.223295 -0.146959 C 13.299694 19.901126 11.720169 0.720701 C 0.218700 -0.523414 11.132895 0.182728 C 0.563456 1.432998 9.771026 0.050810 C 1.533937 1.879068 10.658688 -0.080274 C 1.846800 1.125062 11.784296 -0.059812 C 1.189181 -0.074779 12.020556 -0.155175 C 2.325206 3.152602 10.408927 0.689486 C 14.906531 11.122774 16.825066 0.180775 C 14.857931 13.193568 15.599891 0.052424 C 13.879856 13.679532 16.458863 -0.066240 C 13.415119 15.232980 0.626088 -0.058770 C 13.928456 13.953202 0.810033 -0.151785 C 13.251094 15.021145 16.217541 0.683267 C 14.850338 25.049636 0.065815 0.186407 C 14.201831 20.682596 15.805774 0.039684 C 13.533581 22.599247 0.072565 -0.071956 C 13.524469 23.397676 1.211675 -0.062036 C 14.183606 24.621588 1.208300 -0.140915 C 12.749906 21.323114 0.064128 0.674528 C 7.971919 11.770974 14.116517 0.192719 C 8.834569 13.661512 15.333255 0.048852 C 9.563569 14.050369 14.214396 -0.078513 C 9.496744 13.296963 13.046598 -0.048200 C 8.700919 12.159831 12.997659 -0.170338 C 10.395844 15.245115 14.236335 0.668457 C 7.274813 10.563844 14.128330 0.182345 C 5.907938 8.964795 15.299503 0.066229 C 6.091706 8.051564 14.266711 -0.077568 C 6.869306 8.394238 13.166416 -0.062162 C 7.460100 9.650379 13.097225 -0.162721 C 5.589000 6.645972 14.322401 0.678708 C 7.173056 -1.749116 14.065890 0.183363 C 6.920944 0.256220 12.758024 0.044186 C 6.176756 0.832061 13.782378 -0.084371 C 5.930719 0.116030 14.948489 -0.054409 C 6.428869 -1.173276 15.090245 -0.146959 C 5.705944 2.230527 13.593371 0.720701 C 7.812450 22.655067 14.180645 0.182728 C 8.157206 20.698655 15.542513 0.050810 C 9.127687 20.252585 14.654852 -0.080274 C 9.440550 21.006591 13.529243 -0.059812 C 8.782931 22.206432 13.292983 -0.155175 C 9.918956 18.979051 14.904612 0.689486 N 7.409981 13.088937 7.344302 -0.317030 N 7.921800 23.078623 7.366240 -0.290991 N 14.740988 13.694164 6.846469 -0.277467 N 1.095019 11.393284 6.792466 -0.276743 N 0.174656 0.139263 4.461933 -0.298405 N 0.094163 23.073410 6.868407 -0.306502 N 15.003731 11.387414 1.093545 -0.317030 N 0.328050 1.397728 1.071607 -0.290991 N 7.147237 10.782187 1.591378 -0.277467 N 8.688769 13.083067 1.645380 -0.276743 N 7.768406 24.337088 3.975913 -0.298405 N 7.687913 1.402941 1.569439 -0.306502 N 7.777519 10.215065 9.531391 -0.317030 N 7.265700 0.225379 9.509453 -0.290991 N 0.446512 9.609838 10.029224 -0.277467 N 14.092481 11.910718 10.083227 -0.276743 N 15.012844 23.164739 12.413760 -0.298405 N 15.093338 0.230592 10.007286 -0.306502 N 0.183769 11.916588 15.782148 -0.317030 N 14.859450 21.906274 15.804086 -0.290991 N 8.040263 12.521815 15.284315 -0.277467 N 6.498731 10.220935 15.230313 -0.276743 N 7.419094 -1.033086 12.899780 -0.298405 N 7.499587 21.901061 15.306254 -0.306502 O 10.026787 19.531350 7.440493 -0.736943 O 11.777906 16.761254 4.764008 -0.629488 O 12.187969 19.729366 5.553791 -0.647178 O 9.317531 16.653975 6.606834 -0.706629 O 1.743525 7.036033 4.980017 -0.704276 O 2.098912 3.856764 4.067042 -0.665477 O 2.676037 7.532585 6.925784 -0.689535 O 12.242644 17.030562 6.886970 -0.752168 O 10.064756 16.766386 8.696045 -0.636358 O 10.585688 19.758008 9.538142 -0.626083 O 12.927600 19.734052 7.643001 -0.692248 O 2.091319 4.053787 6.193379 -0.741375 O 2.433038 4.945001 0.997353 -0.736943 O 4.184156 7.715097 3.673838 -0.629488 O 4.594219 4.746985 2.884056 -0.647178 O 1.723781 7.822376 1.831013 -0.706629 O 9.337275 17.440318 3.457829 -0.704276 O 9.692663 20.619587 4.370804 -0.665477 O 10.269787 16.943766 1.512062 -0.689535 O 4.648894 7.445789 1.550876 -0.752168 O 2.471006 5.365267 16.617495 -0.636358 O 2.991937 2.373645 15.775398 -0.626083 O 5.333850 4.742299 0.794845 -0.692248 O 9.685069 20.422564 2.244467 -0.741375 O 5.160712 3.772652 9.435200 -0.736943 O 3.409594 6.542748 12.111685 -0.629488 O 2.999531 3.574636 11.321902 -0.647178 O 5.869969 6.650027 10.268859 -0.706628 O 13.443975 16.267969 11.895676 -0.704276 O 13.088587 19.447238 12.808651 -0.665477 O 12.511463 15.771417 9.949909 -0.689535 O 2.944856 6.273440 9.988723 -0.752168 O 5.122744 6.537616 8.179648 -0.636358 O 4.601813 3.545994 7.337551 -0.626083 O 2.259900 3.569950 9.232692 -0.692248 O 13.096181 19.250215 10.682314 -0.741375 O 12.754462 18.359001 15.878340 -0.736943 O 11.003344 15.588905 13.201855 -0.629488 O 10.593281 18.557017 13.991637 -0.647178 O 13.463719 15.481626 15.044680 -0.706629 O 5.850225 5.863684 13.417864 -0.704276 O 5.494838 2.684415 12.504889 -0.665477 O 4.917712 6.360236 15.363631 -0.689535 O 10.538606 15.858213 15.324817 -0.752168 O 12.716494 17.938735 0.258198 -0.636358 O 12.195562 20.930357 1.100295 -0.626083 O 9.853650 18.561703 16.080848 -0.692248 O 5.502431 2.881438 14.631226 -0.741375 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 Gd 10.187167 18.505430 5.315506 2.067422 162.607444 0.33316430E+04 0.11633428E+06 20.100557 15.870774 1.650311 2.254286 0.998330 78.076851 188.788030 0.618711 0.283510 -1.312416 -0.022333 0.008688 -0.004303 0.024347 0.008441 -0.053679 0.026175 0.191795 -0.152918 -0.095932 -0.040807 0.136739 26.120616 16.200965 0.188240 2.880520 35.495006 0.983075 26.665877 0.000001 2 Gd 3.102654 5.335810 7.817159 2.072386 166.933088 0.33986354E+04 0.11925348E+06 20.461975 16.043412 1.594672 2.235648 0.998722 78.193767 189.469034 0.614638 0.284001 -1.311982 -0.015270 -0.011468 0.000332 0.019100 0.030012 -0.083181 0.031110 0.211979 -0.111459 -0.121406 -0.039307 0.160713 26.639491 16.463566 0.239218 2.908339 36.181989 1.301322 27.272919 0.000001 3 Gd 2.593417 5.970921 3.122341 2.067422 162.607457 0.33316432E+04 0.11633429E+06 20.100559 15.870775 1.650310 2.254286 0.998330 78.076852 188.788036 0.618711 0.283510 -1.312416 -0.022333 -0.008688 0.004303 0.024347 -0.008441 0.053679 0.026175 0.191795 -0.152918 -0.095932 -0.040807 0.136739 26.120618 16.200967 -0.188243 -2.880527 35.495013 0.983074 26.665874 0.000001 4 Gd 10.696404 19.140541 0.620688 2.072386 166.933116 0.33986349E+04 0.11925346E+06 20.461977 16.043410 1.594672 2.235648 0.998722 78.193766 189.469029 0.614638 0.284001 -1.311982 -0.015270 0.011468 -0.000332 0.019100 -0.030012 0.083181 0.031110 0.211979 -0.111459 -0.121406 -0.039307 0.160713 26.639498 16.463567 -0.239216 -2.908343 36.182007 1.301328 27.272920 0.000001 5 Gd 5.000332 4.798572 11.560187 2.067422 162.607428 0.33316429E+04 0.11633428E+06 20.100556 15.870774 1.650311 2.254286 0.998330 78.076851 188.788030 0.618711 0.283510 -1.312416 0.022333 -0.008688 0.004303 0.024347 0.008441 -0.053679 0.026175 0.191795 -0.152918 -0.095932 -0.040807 0.136739 26.120613 16.200969 0.188239 2.880524 35.495002 0.983078 26.665869 0.000001 6 Gd 12.084846 17.968192 9.058534 2.072386 166.933091 0.33986353E+04 0.11925347E+06 20.461976 16.043411 1.594672 2.235648 0.998722 78.193766 189.469032 0.614638 0.284001 -1.311982 0.015270 0.011468 -0.000332 0.019100 0.030012 -0.083181 0.031110 0.211979 -0.111459 -0.121406 -0.039307 0.160713 26.639492 16.463565 0.239215 2.908337 36.181994 1.301323 27.272919 0.000001 7 Gd 12.594083 17.333081 13.753352 2.067422 162.607460 0.33316433E+04 0.11633429E+06 20.100559 15.870775 1.650310 2.254286 0.998330 78.076852 188.788038 0.618711 0.283510 -1.312416 0.022333 0.008688 -0.004303 0.024347 -0.008441 0.053679 0.026175 0.191795 -0.152918 -0.095932 -0.040807 0.136739 26.120618 16.200966 -0.188243 -2.880526 35.495015 0.983071 26.665874 0.000001 8 Gd 4.491096 4.163461 16.255005 2.072386 166.933134 0.33986354E+04 0.11925348E+06 20.461979 16.043411 1.594672 2.235647 0.998722 78.193768 189.469039 0.614638 0.284001 -1.311982 0.015270 -0.011468 0.000332 0.019100 -0.030012 0.083181 0.031110 0.211979 -0.111459 -0.121406 -0.039307 0.160713 26.639501 16.463568 -0.239220 -2.908343 36.182010 1.301327 27.272925 0.000001 9 H 7.611975 14.896450 6.463390 0.107571 1.295635 0.93042656E+01 0.94112177E+02 1.915261 1.747710 -1.077749 2.376180 0.996395 3.482572 9.644752 0.491875 1.231084 -0.721495 -0.016961 0.027267 -0.035102 0.047574 -0.004757 0.014268 -0.007090 -0.000752 0.007710 -0.014068 -0.004503 0.018572 1.994531 1.611693 -0.050797 0.263427 1.926077 -0.473625 2.445824 -0.000000 10 H 10.020713 14.385926 9.639396 0.124416 0.968351 0.66881563E+01 0.63207229E+02 1.657900 1.541732 -0.979024 2.426789 0.997989 3.432515 9.637467 0.486299 1.332731 -0.697074 0.028978 0.013171 0.025462 0.040761 0.002875 0.011052 -0.001721 0.000306 0.010971 -0.011535 -0.000838 0.012373 1.734473 1.871503 0.317304 0.429692 1.564228 0.134295 1.767689 0.000000 11 H 9.164138 12.250554 9.944846 0.120402 1.218291 0.89101013E+01 0.89657137E+02 1.861509 1.726931 -1.241249 2.290723 0.995634 3.609716 10.155425 0.484959 1.255158 -0.713990 0.017833 -0.015313 0.027395 0.036097 -0.003121 0.014002 -0.002765 0.018991 0.026908 -0.014500 -0.007111 0.021611 1.923915 1.610878 0.019711 0.255480 1.862539 -0.430829 2.298328 0.000000 12 H 8.573344 21.322039 6.606834 0.093892 1.386846 0.98993528E+01 0.10212106E+03 2.011377 1.803489 -1.356253 2.220107 0.993929 3.812699 10.809857 0.481888 1.232116 -0.718338 -0.001655 -0.022195 -0.032880 0.039705 0.002629 0.010394 0.002573 -0.000541 0.012126 -0.010035 -0.002623 0.012658 2.150505 1.578327 -0.196682 -0.046069 2.123593 0.520492 2.749595 -0.000000 13 H 9.703294 21.939572 10.413990 0.120622 0.976425 0.67469782E+01 0.63667950E+02 1.643803 1.530492 -0.946882 2.440669 0.998156 3.394000 9.408344 0.498552 1.301920 -0.703749 0.018583 -0.010889 0.034395 0.040582 -0.002787 0.010545 0.000781 -0.004578 0.030554 -0.013113 -0.002025 0.015138 1.715120 1.547382 -0.231107 0.300935 1.482960 -0.196881 2.115019 0.000000 14 H 8.603719 23.981911 10.408927 0.118301 1.430848 0.10727092E+02 0.11316837E+03 2.063349 1.886030 -1.643765 2.089482 0.992695 3.940160 11.383782 0.466892 1.243502 -0.715013 0.006554 0.017058 0.027012 0.032613 0.004809 0.015070 0.002802 0.006569 0.000198 -0.013632 -0.004563 0.018195 2.158053 1.670064 -0.256266 -0.066031 2.092896 0.492642 2.711200 -0.000000 15 H 13.901119 15.335741 7.676753 0.096075 1.413150 0.10334860E+02 0.10788136E+03 2.052918 1.857106 -1.357438 2.227515 0.993538 3.804820 10.888979 0.468883 1.251411 -0.714797 0.001478 0.019583 0.036256 0.041233 0.003089 0.011003 0.003256 0.001278 0.021593 -0.010140 -0.005096 0.015236 2.178240 1.635746 -0.219270 -0.153643 2.127719 0.572496 2.771254 -0.000000 16 H 12.796988 14.729874 3.859471 0.120693 0.976918 0.67909142E+01 0.64115316E+02 1.638384 1.531222 -0.853339 2.483203 0.999159 3.370387 9.311405 0.501064 1.294730 -0.705508 -0.021325 0.010445 -0.033528 0.041085 -0.003624 0.009499 0.002316 -0.002272 0.035572 -0.013159 -0.002671 0.015831 1.703092 1.601242 -0.253884 0.346230 1.471215 -0.170312 2.036820 0.000000 17 H 14.125894 12.827735 3.778468 0.121160 1.112725 0.78896926E+01 0.77201167E+02 1.762055 1.629686 -1.313915 2.259684 0.993657 3.596759 10.058962 0.495865 1.262348 -0.711221 -0.000264 -0.017180 -0.027014 0.032015 -0.003309 0.006044 0.000818 0.001220 -0.001567 -0.007127 0.000302 0.006824 1.832219 1.445116 -0.279511 -0.068742 1.845417 0.352653 2.206124 0.000000 18 H 2.206744 9.906671 7.597437 0.108155 1.237693 0.88805564E+01 0.89896897E+02 1.944252 1.772309 -1.117326 2.359181 0.995785 3.632907 10.482353 0.456175 1.326386 -0.699417 0.025171 -0.010084 0.038224 0.046865 -0.000528 0.013442 0.003924 -0.001371 0.017297 -0.013778 -0.002021 0.015799 2.050216 1.973661 -0.272015 0.516618 1.715874 -0.298463 2.461112 0.000000 19 H 0.601425 8.954581 4.038353 0.113852 1.190135 0.85584226E+01 0.85047396E+02 1.813741 1.676567 -1.245567 2.286318 0.995289 3.568021 9.896092 0.500449 1.231627 -0.719134 -0.006656 -0.025052 -0.029030 0.038918 0.002808 0.010353 0.005002 0.000246 0.005620 -0.010098 -0.003090 0.013189 1.891039 1.455863 -0.113683 0.060275 1.984447 0.427046 2.232806 -0.000000 20 H 14.801737 11.050635 3.923599 0.119356 1.178624 0.85075023E+01 0.84481885E+02 1.805563 1.674171 -1.308318 2.261334 0.993761 3.579482 9.949957 0.499247 1.235461 -0.718009 -0.021140 0.004697 -0.026937 0.034562 -0.000401 0.008941 0.007717 -0.001093 -0.010704 -0.013196 0.002250 0.010946 1.874551 1.691579 -0.353749 0.365781 1.771235 -0.174840 2.160839 -0.000000 21 H 0.508781 1.908801 3.540520 0.101613 1.405097 0.98733457E+01 0.10254126E+03 2.091681 1.845881 -1.462993 2.182660 0.992598 3.891325 11.340646 0.455720 1.294119 -0.704347 -0.007171 0.025330 -0.035528 0.044218 -0.005191 0.002896 -0.013695 -0.006007 -0.011341 -0.013855 -0.003006 0.016861 2.241447 1.609689 0.068281 0.192511 2.025030 -0.615885 3.089623 -0.000000 22 H 2.159663 1.672815 7.195795 0.118331 1.034535 0.72378151E+01 0.70039378E+02 1.753648 1.618988 -1.205462 2.316931 0.994876 3.629961 10.445759 0.466080 1.358035 -0.691095 0.021935 0.015686 0.031055 0.041130 0.004296 0.011492 -0.004701 -0.001224 0.016713 -0.014409 0.000837 0.013572 1.851592 1.747281 0.340766 0.399043 1.707265 0.320519 2.100230 0.000000 23 H 1.328906 -0.481158 7.432055 0.123539 1.361069 0.10532812E+02 0.11035192E+03 1.994814 1.873081 -1.416520 2.207175 0.993348 3.732690 10.664709 0.468027 1.249108 -0.715894 0.011174 -0.013981 0.032748 0.037320 -0.001483 0.015841 -0.002992 0.015670 0.036565 -0.014281 -0.009649 0.023931 2.043379 1.644116 0.113615 0.131317 1.995533 -0.403292 2.490488 -0.000000 24 H 14.833631 21.366310 7.857323 0.108994 1.376252 0.10265575E+02 0.10632271E+03 1.992602 1.837921 -1.098790 2.365105 0.996539 3.523237 9.844144 0.479250 1.233961 -0.721732 0.011817 -0.025773 0.036720 0.046392 -0.002938 0.012821 -0.009661 -0.001757 0.007328 -0.014297 -0.003728 0.018025 2.062949 1.647415 0.002185 0.142291 2.004798 -0.520801 2.536635 -0.000001 25 H 12.690675 21.879307 4.497372 0.123243 0.956912 0.66267627E+01 0.62357972E+02 1.634000 1.526887 -0.866811 2.480524 0.999099 3.377288 9.400407 0.493369 1.319300 -0.700240 -0.028024 -0.012594 -0.026575 0.040622 0.003953 0.011537 -0.002280 0.006424 0.010977 -0.011962 -0.002203 0.014165 1.704336 1.797318 0.308622 0.410952 1.528087 0.116084 1.787603 -0.000000 26 H 13.788731 23.883474 4.102481 0.121408 1.168818 0.83396077E+01 0.82594815E+02 1.812953 1.670641 -1.303745 2.264707 0.994599 3.582009 10.019565 0.492773 1.255024 -0.713534 -0.012562 0.017470 -0.030789 0.037563 -0.005830 0.012628 -0.005400 0.009571 0.026456 -0.011984 -0.008013 0.019997 1.889933 1.507821 0.075174 0.200832 1.763809 -0.440437 2.398169 -0.000000 27 H 0.018225 9.579901 1.974456 0.107571 1.295636 0.93042719E+01 0.94112263E+02 1.915262 1.747711 -1.077749 2.376180 0.996395 3.482573 9.644758 0.491875 1.231085 -0.721495 -0.016961 -0.027267 0.035102 0.047574 0.004757 -0.014268 -0.007090 -0.000752 0.007710 -0.014068 -0.004503 0.018572 1.994532 1.611694 0.050797 -0.263428 1.926078 -0.473626 2.445826 -0.000000 28 H 2.426963 7.745727 15.674144 0.124416 0.968351 0.66881575E+01 0.63207243E+02 1.657900 1.541732 -0.979024 2.426789 0.997989 3.432515 9.637467 0.486299 1.332731 -0.697074 0.028978 -0.013171 -0.025462 0.040761 -0.002875 -0.011052 -0.001721 0.000306 0.010971 -0.011535 -0.000838 0.012373 1.734473 1.871504 -0.317304 -0.429692 1.564228 0.134295 1.767689 0.000000 29 H 1.570388 9.881099 15.368694 0.120402 1.218291 0.89101011E+01 0.89657139E+02 1.861509 1.726931 -1.241249 2.290723 0.995634 3.609716 10.155427 0.484959 1.255159 -0.713990 0.017833 0.015313 -0.027395 0.036097 0.003121 -0.014002 -0.002765 0.018991 0.026908 -0.014500 -0.007111 0.021611 1.923915 1.610878 -0.019711 -0.255480 1.862540 -0.430829 2.298328 0.000000 30 H 0.979594 3.154312 1.831013 0.093892 1.386847 0.98993573E+01 0.10212111E+03 2.011378 1.803489 -1.356253 2.220107 0.993929 3.812700 10.809860 0.481888 1.232116 -0.718338 -0.001655 0.022195 0.032880 0.039705 -0.002629 -0.010394 0.002573 -0.000541 0.012126 -0.010035 -0.002623 0.012658 2.150505 1.578327 0.196682 0.046069 2.123593 0.520492 2.749596 -0.000000 31 H 2.109544 0.192081 14.899549 0.120622 0.976425 0.67469785E+01 0.63667952E+02 1.643803 1.530492 -0.946882 2.440669 0.998156 3.394000 9.408343 0.498552 1.301920 -0.703749 0.018583 0.010889 -0.034395 0.040582 0.002787 -0.010545 0.000781 -0.004578 0.030554 -0.013113 -0.002025 0.015138 1.715120 1.547381 0.231107 -0.300935 1.482960 -0.196881 2.115019 0.000000 32 H 1.009969 -1.850258 14.904612 0.118301 1.430848 0.10727092E+02 0.11316837E+03 2.063349 1.886030 -1.643765 2.089482 0.992695 3.940160 11.383781 0.466892 1.243502 -0.715013 0.006554 -0.017058 -0.027012 0.032613 -0.004809 -0.015070 0.002802 0.006569 0.000198 -0.013632 -0.004563 0.018195 2.158053 1.670064 0.256266 0.066032 2.092896 0.492642 2.711200 -0.000000 33 H 6.307369 9.140610 0.761094 0.096075 1.413149 0.10334850E+02 0.10788124E+03 2.052917 1.857105 -1.357438 2.227515 0.993538 3.804820 10.888978 0.468883 1.251411 -0.714797 0.001478 -0.019583 -0.036256 0.041233 -0.003089 -0.011003 0.003256 0.001278 0.021593 -0.010140 -0.005096 0.015236 2.178239 1.635746 0.219270 0.153643 2.127719 0.572496 2.771251 -0.000000 34 H 5.203238 9.746477 4.578376 0.120693 0.976918 0.67909142E+01 0.64115316E+02 1.638385 1.531222 -0.853339 2.483203 0.999159 3.370387 9.311405 0.501064 1.294730 -0.705508 -0.021325 -0.010445 0.033528 0.041085 0.003624 -0.009499 0.002316 -0.002272 0.035572 -0.013159 -0.002671 0.015831 1.703093 1.601242 0.253884 -0.346230 1.471215 -0.170312 2.036820 0.000000 35 H 6.532144 11.648616 4.659379 0.121160 1.112725 0.78896972E+01 0.77201222E+02 1.762056 1.629686 -1.313915 2.259684 0.993657 3.596759 10.058962 0.495865 1.262348 -0.711221 -0.000264 0.017180 0.027014 0.032015 0.003309 -0.006044 0.000818 0.001220 -0.001567 -0.007127 0.000302 0.006824 1.832219 1.445116 0.279510 0.068742 1.845417 0.352653 2.206126 0.000000 36 H 9.800494 14.569680 0.840410 0.108155 1.237693 0.88805567E+01 0.89896900E+02 1.944252 1.772309 -1.117326 2.359181 0.995785 3.632907 10.482353 0.456175 1.326386 -0.699417 0.025171 0.010084 -0.038224 0.046865 0.000528 -0.013442 0.003924 -0.001371 0.017297 -0.013778 -0.002021 0.015799 2.050216 1.973662 0.272015 -0.516618 1.715874 -0.298463 2.461112 0.000000 37 H 8.195175 15.521770 4.399493 0.113852 1.190135 0.85584193E+01 0.85047358E+02 1.813741 1.676567 -1.245567 2.286318 0.995289 3.568020 9.896090 0.500449 1.231628 -0.719134 -0.006656 0.025052 0.029030 0.038918 -0.002808 -0.010353 0.005002 0.000246 0.005620 -0.010098 -0.003090 0.013189 1.891038 1.455863 0.113683 -0.060275 1.984447 0.427046 2.232805 -0.000000 38 H 7.207987 13.425716 4.514248 0.119356 1.178625 0.85075023E+01 0.84481885E+02 1.805564 1.674171 -1.308318 2.261334 0.993761 3.579482 9.949957 0.499247 1.235461 -0.718009 -0.021140 -0.004697 0.026937 0.034562 0.000401 -0.008941 0.007717 -0.001093 -0.010704 -0.013196 0.002250 0.010946 1.874551 1.691579 0.353749 -0.365782 1.771235 -0.174840 2.160839 -0.000000 39 H 8.102531 22.567550 4.897326 0.101613 1.405097 0.98733470E+01 0.10254128E+03 2.091681 1.845881 -1.462993 2.182660 0.992598 3.891325 11.340647 0.455719 1.294119 -0.704347 -0.007171 -0.025330 0.035528 0.044218 0.005191 -0.002896 -0.013695 -0.006007 -0.011341 -0.013855 -0.003006 0.016861 2.241448 1.609689 -0.068281 -0.192511 2.025030 -0.615885 3.089624 -0.000000 40 H 9.753412 22.803536 1.242051 0.118331 1.034535 0.72378123E+01 0.70039343E+02 1.753648 1.618987 -1.205462 2.316931 0.994876 3.629961 10.445758 0.466080 1.358035 -0.691095 0.021935 -0.015686 -0.031055 0.041130 -0.004296 -0.011492 -0.004701 -0.001224 0.016713 -0.014409 0.000837 0.013572 1.851591 1.747279 -0.340765 -0.399042 1.707264 0.320519 2.100229 0.000000 41 H 8.922656 24.957509 1.005791 0.123539 1.361070 0.10532815E+02 0.11035194E+03 1.994812 1.873079 -1.416519 2.207175 0.993348 3.732692 10.664707 0.468028 1.249105 -0.715895 0.011174 0.013981 -0.032748 0.037320 0.001483 -0.015841 -0.002992 0.015670 0.036565 -0.014281 -0.009649 0.023931 2.043377 1.644115 -0.113615 -0.131316 1.995532 -0.403292 2.490485 -0.000000 42 H 7.239881 3.110041 0.580524 0.108994 1.376253 0.10265581E+02 0.10632279E+03 1.992603 1.837921 -1.098790 2.365105 0.996539 3.523238 9.844147 0.479250 1.233961 -0.721732 0.011817 0.025773 -0.036720 0.046392 0.002938 -0.012821 -0.009661 -0.001757 0.007328 -0.014297 -0.003728 0.018025 2.062950 1.647416 -0.002185 -0.142291 2.004799 -0.520801 2.536635 -0.000001 43 H 5.096925 2.597044 3.940474 0.123243 0.956911 0.66267584E+01 0.62357925E+02 1.634000 1.526887 -0.866812 2.480524 0.999099 3.377288 9.400408 0.493369 1.319301 -0.700240 -0.028024 0.012594 0.026575 0.040622 -0.003953 -0.011537 -0.002280 0.006424 0.010977 -0.011962 -0.002203 0.014165 1.704336 1.797318 -0.308622 -0.410952 1.528087 0.116084 1.787602 -0.000000 44 H 6.194981 0.592877 4.335366 0.121408 1.168818 0.83396066E+01 0.82594799E+02 1.812953 1.670641 -1.303745 2.264707 0.994599 3.582009 10.019564 0.492773 1.255024 -0.713534 -0.012562 -0.017470 0.030789 0.037563 0.005830 -0.012628 -0.005400 0.009571 0.026456 -0.011984 -0.008013 0.019997 1.889933 1.507821 -0.075174 -0.200832 1.763809 -0.440437 2.398168 -0.000000 45 H 7.575525 8.407552 10.412303 0.107571 1.295636 0.93042677E+01 0.94112213E+02 1.915262 1.747711 -1.077749 2.376180 0.996395 3.482572 9.644756 0.491874 1.231085 -0.721494 0.016961 -0.027267 0.035102 0.047574 -0.004757 0.014268 -0.007090 -0.000752 0.007710 -0.014068 -0.004503 0.018572 1.994532 1.611693 -0.050797 0.263427 1.926078 -0.473626 2.445826 -0.000000 46 H 5.166787 8.918076 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0.12979602E+05 8.879939 7.232384 0.183049 2.090315 0.996924 28.710397 76.591326 0.695763 0.364745 -1.130047 0.086211 -0.029481 -0.014880 0.092319 0.077418 0.014872 0.048176 0.082786 -0.058806 -0.094719 -0.014354 0.109073 10.413179 8.953812 -3.897366 -2.939397 12.187034 3.144794 10.098692 -0.000000 294 O 12.195562 20.930357 1.100295 -0.626083 35.181523 0.52166455E+03 0.12441884E+05 8.472246 7.038826 0.573457 2.227446 0.998098 28.008248 73.244926 0.721059 0.356156 -1.141672 0.047467 0.057102 0.012511 0.075301 -0.053368 -0.023164 -0.040567 0.087134 0.032951 -0.094893 0.031155 0.063738 9.734276 8.396694 2.634855 -2.979817 9.184765 -1.699772 11.621369 0.000000 295 O 9.853650 18.561703 16.080848 -0.692248 42.244732 0.63921376E+03 0.16067187E+05 9.651910 7.864144 0.175096 2.068601 0.996852 29.970960 80.908338 0.671621 0.362817 -1.134473 -0.012123 0.067038 -0.048831 0.083819 0.074880 0.020008 0.020866 0.037220 0.076392 -0.090043 0.010461 0.079583 11.400044 7.172100 -2.039117 1.032271 11.591705 -4.418869 15.436326 0.000000 296 O 5.502431 2.881438 14.631226 -0.741375 49.388295 0.65156908E+03 0.16466237E+05 10.678175 7.893785 0.231280 2.068397 0.998114 30.780621 83.482316 0.675820 0.358626 -1.137088 0.039100 -0.090185 -0.060919 0.115643 0.068788 -0.011017 0.033511 0.136512 -0.013490 -0.106758 0.007528 0.099230 13.407276 7.495328 -2.609767 -3.129242 14.127089 6.440705 18.599412 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000003 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= 609400 The rms potential error without charges in kcal/mol is= 4.62266 The rms potential error with partial charges in kcal/mol is= 1.50531 The RRMSE value at monopole order= 0.32564 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.49955 The RRMSE value at monopole order with cloud penetration is= 0.32439 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61232 The RRMSE value at dipole order= 0.13246 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60879 The RRMSE value at dipole order with cloud penetration= 0.13170 ****************************************************** 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.