110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.450400 0.000000 0.000000 }, { 0.739411 11.434117 0.000000 }, { 1.154002 4.955631 13.662256 }] Dy 8.242949 10.928807 0.035522 2.071429 Dy 1.946862 0.505310 -0.035522 2.071429 H 9.414216 8.386227 11.491324 0.175740 H 10.315405 7.975896 10.278115 0.158367 H 4.466275 8.796257 12.145746 0.344083 H 3.868537 9.391142 11.011778 0.321331 H 9.632184 13.542620 7.600313 0.106588 H 8.822190 3.049186 6.344752 0.128639 H 3.317550 5.902358 5.384295 0.355400 H 3.046482 4.825165 4.391049 0.314773 H 8.465463 2.528588 3.837728 0.165408 H 8.094090 3.548135 2.695563 0.162876 H 2.034062 8.246615 5.933518 0.114213 H 1.970068 7.286264 7.172684 0.133136 H 7.052005 3.523785 8.302553 0.339433 H 6.770210 4.691835 9.183768 0.350756 H 6.115184 13.585483 11.047300 0.172652 H 7.477933 13.279653 10.349159 0.138410 H 1.681680 10.009205 12.416258 0.126371 H 1.046808 4.473339 0.117495 0.133689 H 1.929597 8.003521 2.170932 0.175740 H 1.028408 8.413852 3.384141 0.158367 H 6.877538 7.593491 1.516510 0.344083 H 7.475276 6.998606 2.650478 0.321331 H 1.711629 2.847128 6.061943 0.106588 H 2.521623 13.340562 7.317504 0.128639 H 8.026263 10.487390 8.277961 0.355400 H 8.297331 11.564583 9.271207 0.314773 H 2.878350 13.861160 9.824528 0.165408 H 3.249723 12.841613 10.966693 0.162876 H 9.309751 8.143133 7.728738 0.114213 H 9.373745 9.103484 6.489572 0.133137 H 4.291808 12.865963 5.359703 0.339433 H 4.573603 11.697913 4.478488 0.350756 H 5.228629 2.804265 2.614956 0.172653 H 3.865880 3.110095 3.313097 0.138411 H 9.662133 6.380543 1.245998 0.126371 H 10.297005 11.916409 13.544761 0.133689 C 8.981078 1.827903 1.956435 0.769025 C 9.300500 5.627610 9.298531 0.123872 C 1.180656 6.807926 11.918952 0.738300 C 9.762069 7.627771 10.995384 -0.366795 C 9.377713 2.778778 7.093443 -0.250199 C 9.884585 5.033413 4.306343 0.114598 C 8.764740 2.918211 3.001598 -0.362731 C 9.646002 3.959519 7.962363 0.221060 C 10.185907 6.703221 5.663005 0.235819 C 1.434924 7.730438 6.496403 -0.244301 C 7.003204 13.223450 11.193486 -0.371656 C 7.715420 14.119832 12.189465 0.672086 C 5.306815 11.548239 12.457245 0.156432 C 3.310063 10.996699 13.121231 0.244435 C 2.034735 10.247622 13.287910 -0.262704 C 2.362735 14.561845 11.705821 0.769025 C 2.043313 10.762138 4.363725 0.123872 C 0.712757 9.581822 1.743304 0.738300 C 1.581744 8.761977 2.666872 -0.366795 C 1.966100 13.610970 6.568813 -0.250199 C 1.459228 11.356335 9.355913 0.114598 C 2.579073 13.471537 10.660658 -0.362731 C 1.697811 12.430229 5.699893 0.221060 C 1.157906 9.686527 7.999251 0.235819 C 9.908889 8.659310 7.165853 -0.244302 C 4.340609 3.166298 2.468770 -0.371657 C 3.628393 2.269916 1.472791 0.672086 C 6.036998 4.841509 1.205011 0.156432 C 8.033750 5.393049 0.541025 0.244435 C 9.309078 6.142126 0.374346 -0.262704 S 0.901172 3.751688 3.230577 0.048541 S 6.825323 11.475005 11.611961 0.032760 S 8.387073 6.739078 10.272787 0.036880 S 10.442641 12.638060 10.431679 0.048541 S 4.518490 4.914743 2.050295 0.032760 S 2.956740 9.650670 3.389469 0.036879 N 4.365308 10.574451 12.370080 0.081536 N 2.424593 7.213821 -0.031423 -0.265938 N 1.392518 5.763071 4.943551 0.145953 N 1.122680 5.618066 9.038949 -0.258387 N 4.864499 12.510315 13.218233 -0.305092 N 8.670175 4.602467 8.650531 0.152857 N 4.511086 9.388854 11.617016 -0.624444 N 2.762157 5.457084 4.900651 -0.669108 N 1.342730 4.533219 8.172762 -0.295603 N 8.913842 6.562419 5.501790 -0.281441 N 8.709241 5.483669 4.608279 -0.301190 N 7.324218 4.224761 8.721984 -0.641124 N 6.978505 5.815297 1.292176 0.081536 N 7.765218 4.220296 0.031423 -0.265938 N 9.951295 10.626677 8.718705 0.145953 N 10.221133 10.771682 4.623307 -0.258387 N 6.479314 3.879433 0.444023 -0.305092 N 2.673638 11.787281 5.011725 0.152857 N 6.832727 7.000894 2.045240 -0.624444 N 8.581656 10.932664 8.761605 -0.669108 N 10.001083 11.856529 5.489494 -0.295603 N 2.429971 9.827329 8.160466 -0.281442 N 2.634572 10.906079 9.053977 -0.301190 N 4.019595 12.164987 4.940272 -0.641124 O 8.000186 1.102774 1.703683 -0.681135 O 10.119950 5.902849 12.633078 -0.790255 O 2.394002 7.072424 11.977973 -0.603858 O 0.681188 1.761211 1.460495 -0.645021 O 8.184725 13.703990 13.259083 -0.629112 O 7.831248 15.335787 11.838755 -0.737353 O 3.343627 15.286974 11.958573 -0.681135 O 1.223863 10.486899 1.029178 -0.790255 O 8.949811 9.317324 1.684283 -0.603858 O 10.662625 14.628537 12.201761 -0.645021 O 3.159088 2.685758 0.403173 -0.629112 O 3.512565 1.053961 1.823501 -0.737353 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 Dy 8.242949 10.928807 0.035522 2.071429 97.216060 0.22814714E+04 0.72208805E+05 13.890574 12.853752 2.270189 2.468530 0.999864 71.619740 162.945178 0.712615 0.271566 -1.331398 -0.003298 0.037635 -0.001420 0.037806 -0.103719 -0.144711 -0.009706 0.089567 -0.059349 -0.173633 -0.020332 0.193965 14.866316 13.755602 2.738992 1.989817 17.127358 3.219524 13.715987 -0.000001 2 Dy 1.946862 0.505310 -0.035522 2.071429 97.216009 0.22814699E+04 0.72208745E+05 13.890568 12.853747 2.270189 2.468530 0.999864 71.619734 162.945145 0.712615 0.271566 -1.331398 0.003298 -0.037635 0.001420 0.037806 -0.103719 -0.144711 -0.009706 0.089567 -0.059348 -0.173633 -0.020332 0.193965 14.866309 13.755596 2.738990 1.989816 17.127350 3.219522 13.715981 -0.000001 3 H 9.414216 8.386227 11.491324 0.175740 0.907362 0.65893755E+01 0.62942979E+02 1.678264 1.597571 -1.163956 2.342311 0.997679 3.620924 10.713554 0.441464 1.452471 -0.672480 -0.010194 0.020794 0.007109 0.024226 0.001436 0.000353 -0.003693 0.004541 -0.051810 -0.017845 0.006505 0.011340 1.728912 1.453860 -0.260451 -0.178343 1.954616 0.420620 1.778259 -0.000000 4 H 10.315405 7.975896 10.278115 0.158367 0.945426 0.71801411E+01 0.70226360E+02 1.738554 1.677786 -1.419709 2.228298 0.991693 3.794920 11.442627 0.425959 1.470182 -0.668993 0.019515 0.010076 -0.019985 0.029695 0.007641 -0.002105 -0.002417 0.009275 0.009236 -0.010565 0.001601 0.008964 1.776704 1.458445 0.123086 -0.227645 1.682380 -0.242736 2.189287 -0.000000 5 H 4.466275 8.796257 12.145746 0.344083 0.432094 0.25453745E+01 0.19384500E+02 1.078522 1.040844 -1.234983 2.435638 0.999949 2.431463 6.663453 0.503910 1.596065 -0.649487 0.001382 -0.016600 0.013463 0.021418 0.001772 0.007951 0.007804 -0.026501 0.012710 -0.018221 0.000907 0.017314 1.093082 0.948749 -0.031780 0.048695 1.226406 -0.202072 1.104091 -0.000000 6 H 3.868537 9.391142 11.011778 0.321331 0.578802 0.37592129E+01 0.31549585E+02 1.310743 1.265454 -1.182142 2.444533 0.999592 2.719032 7.814073 0.456859 1.597449 -0.649560 -0.015956 -0.004424 -0.019395 0.025502 -0.002780 0.014698 0.008675 -0.024083 -0.002383 -0.023389 0.005846 0.017543 1.327108 1.334755 0.013443 0.314592 1.140474 0.011258 1.506096 -0.000000 7 H 9.632184 13.542620 7.600313 0.106588 1.311771 0.10817512E+02 0.11619748E+03 2.069759 1.983155 -1.646265 2.074587 0.990034 4.383472 13.461434 0.418234 1.363380 -0.687712 -0.006823 -0.020917 0.003747 0.022319 -0.006922 -0.007997 -0.004522 0.005361 -0.049129 -0.020097 0.003905 0.016191 2.109951 1.773517 0.244233 -0.335711 2.402429 -0.422858 2.153906 -0.000000 8 H 8.822190 3.049186 6.344752 0.128639 1.132594 0.90211635E+01 0.92120503E+02 1.870455 1.810752 -1.170252 2.327722 0.993439 3.752746 11.047255 0.440074 1.362972 -0.691351 -0.012500 0.006891 -0.026398 0.030010 -0.004507 0.004370 -0.000832 0.014928 0.010865 -0.010541 0.000545 0.009995 1.900275 1.635013 -0.162059 0.311491 1.701592 -0.221458 2.364221 0.000000 9 H 3.317550 5.902358 5.384295 0.355400 0.543738 0.34454488E+01 0.27869431E+02 1.200299 1.171005 -1.130626 2.504674 0.999763 2.287594 6.143758 0.507365 1.492461 -0.670736 0.026037 0.017197 0.020028 0.037078 -0.003703 0.008822 0.027515 0.032491 -0.044203 -0.040749 0.014896 0.025853 1.197175 1.249295 0.108024 0.130252 1.170193 0.164500 1.172037 0.000000 10 H 3.046482 4.825165 4.391049 0.314773 0.632874 0.40269416E+01 0.34364981E+02 1.366714 1.287460 -1.597402 2.216294 0.995628 2.992224 8.656503 0.464988 1.543560 -0.655497 0.013609 -0.016480 -0.012767 0.024896 -0.012092 0.011421 0.021459 0.033892 -0.033267 -0.037327 0.010206 0.027122 1.401443 1.307174 -0.212642 -0.216776 1.488133 0.325929 1.409022 -0.000000 11 H 8.465463 2.528588 3.837728 0.165408 1.060239 0.82905321E+01 0.83183728E+02 1.815754 1.756946 -1.279175 2.295668 0.994571 3.614698 10.669976 0.437204 1.396259 -0.684773 -0.014116 -0.009856 0.021671 0.027677 0.006398 -0.002443 0.001216 0.010374 0.005413 -0.009552 0.001725 0.007827 1.843568 1.472445 0.018029 -0.023380 1.689352 -0.335945 2.368907 0.000000 12 H 8.094090 3.548135 2.695563 0.162876 0.977850 0.74473834E+01 0.73616170E+02 1.783541 1.712462 -1.592797 2.147647 0.990514 3.889012 11.845042 0.419631 1.476622 -0.667286 -0.022872 0.016586 -0.007301 0.029181 -0.000096 0.004019 -0.006735 0.005850 -0.024973 -0.012447 0.003803 0.008644 1.821338 1.808655 -0.401890 0.303379 1.961939 -0.282307 1.693419 0.000000 13 H 2.034062 8.246615 5.933518 0.114213 1.329059 0.10859348E+02 0.11646409E+03 2.083801 1.985621 -1.470542 2.166248 0.990620 4.177518 12.713274 0.419467 1.361509 -0.689693 0.009371 0.018781 -0.006590 0.022000 -0.005434 -0.001302 -0.000577 -0.007623 -0.014849 -0.006031 -0.003082 0.009113 2.130489 1.813215 0.337162 -0.371658 2.309450 -0.351964 2.268801 0.000000 14 H 1.970068 7.286264 7.172684 0.133136 1.262349 0.10349055E+02 0.10914627E+03 1.999526 1.931386 -1.248784 2.290423 0.993165 3.812563 11.329368 0.429664 1.351665 -0.694221 0.015624 -0.010678 0.024261 0.030769 -0.014318 0.004241 0.000733 0.009549 -0.010662 -0.014226 -0.003085 0.017311 2.030768 1.687423 -0.185021 0.270127 2.090676 -0.309541 2.314206 0.000000 15 H 7.052005 3.523785 8.302553 0.339433 0.551708 0.34775980E+01 0.27944237E+02 1.160740 1.133939 -1.119648 2.483999 0.999908 2.310218 6.006295 0.549745 1.386538 -0.689322 -0.015442 -0.026162 -0.013603 0.033286 0.013372 -0.009826 0.026412 0.024645 -0.052840 -0.041951 0.014849 0.027102 1.156694 1.104340 0.110823 0.028951 1.261129 0.162825 1.104611 -0.000000 16 H 6.770210 4.691835 9.183768 0.350756 0.579044 0.36451312E+01 0.29863524E+02 1.238173 1.191925 -1.184634 2.464157 0.999862 2.366658 6.369385 0.511519 1.461559 -0.675141 -0.024459 0.011229 0.019694 0.033350 0.007949 -0.011391 0.019760 0.028280 -0.068735 -0.038018 0.009365 0.028653 1.247012 1.350348 -0.165567 -0.209436 1.186334 0.130052 1.204355 0.000001 17 H 6.115184 13.585483 11.047300 0.172652 0.955046 0.70954753E+01 0.68498318E+02 1.699847 1.630952 -1.114660 2.383769 0.996205 3.422112 9.919114 0.451310 1.405828 -0.683380 -0.029626 0.013489 -0.005320 0.032984 -0.003549 0.010035 -0.003682 0.006042 -0.014431 -0.011132 -0.002205 0.013337 1.746241 2.394897 -0.116258 0.006055 1.430508 -0.051819 1.413319 0.000000 18 H 7.477933 13.279653 10.349159 0.138410 1.168815 0.90510048E+01 0.92681653E+02 1.900420 1.803501 -1.518135 2.151003 0.993776 3.952556 11.725840 0.443856 1.347619 -0.691964 0.005589 0.003959 -0.020568 0.021678 -0.003728 0.005802 0.005216 -0.011999 0.031609 -0.014365 0.000916 0.013449 1.950222 1.979169 0.010696 -0.574817 1.598959 -0.002330 2.272538 -0.000000 19 H 1.681680 10.009205 12.416258 0.126371 0.923018 0.71334078E+01 0.69298246E+02 1.674741 1.644531 -1.228421 2.298087 0.992229 3.806277 11.247564 0.443468 1.421734 -0.678099 -0.015666 -0.009051 -0.023128 0.029364 0.000266 0.003461 0.011404 0.007136 0.030905 -0.014180 -0.002054 0.016234 1.696621 1.598810 0.120902 0.217223 1.494022 0.166548 1.997031 -0.000000 20 H 1.046808 4.473339 0.117495 0.133689 0.938709 0.71747278E+01 0.70256466E+02 1.728096 1.675397 -1.527020 2.159508 0.990077 4.014165 12.165238 0.426348 1.467105 -0.668426 0.003035 -0.025042 0.013632 0.028674 -0.005826 -0.003268 -0.004236 -0.012147 -0.027920 -0.012138 -0.001273 0.013411 1.763198 1.559871 -0.082943 0.022364 2.054760 -0.384730 1.674964 -0.000000 21 H 1.929597 8.003521 2.170932 0.175740 0.907362 0.65893755E+01 0.62942980E+02 1.678264 1.597571 -1.163956 2.342311 0.997679 3.620924 10.713554 0.441464 1.452471 -0.672480 0.010194 -0.020794 -0.007109 0.024226 0.001436 0.000353 -0.003693 0.004541 -0.051810 -0.017845 0.006505 0.011340 1.728912 1.453860 -0.260451 -0.178343 1.954616 0.420620 1.778259 -0.000000 22 H 1.028408 8.413852 3.384141 0.158367 0.945426 0.71801429E+01 0.70226378E+02 1.738554 1.677785 -1.419708 2.228298 0.991693 3.794920 11.442625 0.425959 1.470182 -0.668993 -0.019515 -0.010076 0.019985 0.029695 0.007641 -0.002105 -0.002417 0.009275 0.009236 -0.010565 0.001601 0.008964 1.776704 1.458444 0.123086 -0.227645 1.682380 -0.242736 2.189287 -0.000000 23 H 6.877538 7.593491 1.516510 0.344083 0.432094 0.25453739E+01 0.19384495E+02 1.078522 1.040844 -1.234983 2.435638 0.999949 2.431463 6.663454 0.503909 1.596066 -0.649487 -0.001382 0.016600 -0.013463 0.021418 0.001772 0.007951 0.007804 -0.026501 0.012710 -0.018221 0.000907 0.017314 1.093082 0.948749 -0.031780 0.048695 1.226407 -0.202072 1.104091 -0.000000 24 H 7.475276 6.998606 2.650478 0.321331 0.578802 0.37592098E+01 0.31549553E+02 1.310743 1.265454 -1.182142 2.444534 0.999592 2.719031 7.814070 0.456859 1.597450 -0.649560 0.015956 0.004424 0.019395 0.025502 -0.002780 0.014698 0.008675 -0.024083 -0.002383 -0.023389 0.005846 0.017543 1.327108 1.334755 0.013443 0.314592 1.140474 0.011258 1.506096 -0.000000 25 H 1.711629 2.847128 6.061943 0.106588 1.311771 0.10817518E+02 0.11619755E+03 2.069759 1.983155 -1.646265 2.074586 0.990034 4.383473 13.461435 0.418235 1.363380 -0.687712 0.006823 0.020917 -0.003747 0.022319 -0.006922 -0.007997 -0.004522 0.005361 -0.049129 -0.020097 0.003905 0.016191 2.109951 1.773517 0.244233 -0.335711 2.402429 -0.422858 2.153906 -0.000000 26 H 2.521623 13.340562 7.317504 0.128639 1.132593 0.90211592E+01 0.92120454E+02 1.870456 1.810752 -1.170253 2.327722 0.993439 3.752745 11.047254 0.440074 1.362972 -0.691351 0.012500 -0.006891 0.026398 0.030010 -0.004507 0.004370 -0.000832 0.014928 0.010864 -0.010541 0.000545 0.009995 1.900275 1.635013 -0.162059 0.311491 1.701592 -0.221458 2.364221 0.000000 27 H 8.026263 10.487390 8.277961 0.355400 0.543739 0.34454511E+01 0.27869450E+02 1.200298 1.171005 -1.130626 2.504674 0.999763 2.287595 6.143758 0.507366 1.492459 -0.670736 -0.026037 -0.017197 -0.020028 0.037078 -0.003703 0.008822 0.027515 0.032491 -0.044203 -0.040749 0.014896 0.025853 1.197175 1.249295 0.108024 0.130252 1.170192 0.164500 1.172037 0.000000 28 H 8.297331 11.564583 9.271207 0.314773 0.632873 0.40269387E+01 0.34364949E+02 1.366713 1.287459 -1.597402 2.216294 0.995628 2.992223 8.656498 0.464988 1.543559 -0.655497 -0.013609 0.016480 0.012767 0.024896 -0.012092 0.011421 0.021459 0.033892 -0.033267 -0.037327 0.010206 0.027122 1.401442 1.307174 -0.212642 -0.216776 1.488132 0.325928 1.409021 -0.000000 29 H 2.878350 13.861160 9.824528 0.165408 1.060238 0.82905282E+01 0.83183678E+02 1.815754 1.756946 -1.279175 2.295668 0.994571 3.614697 10.669972 0.437204 1.396259 -0.684773 0.014116 0.009856 -0.021671 0.027677 0.006398 -0.002443 0.001216 0.010374 0.005412 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-0.005378 0.027139 9.948177 7.383957 0.307086 -0.768149 12.188438 5.496507 10.272136 0.000001 41 C 1.180656 6.807926 11.918952 0.738300 18.531270 0.22883655E+03 0.47255621E+04 6.908212 5.700373 -0.728144 1.833755 0.998193 22.600742 67.328378 0.557013 0.532491 -0.970451 0.006791 -0.015022 0.020562 0.026355 0.003063 -0.029033 0.066980 -0.083834 0.058683 -0.071761 -0.023453 0.095214 7.470324 7.168633 0.460106 1.444933 7.773862 -2.587926 7.468475 0.000004 42 C 9.762069 7.627771 10.995384 -0.366795 32.201152 0.53260771E+03 0.13245344E+05 8.940019 7.716899 -0.484298 1.827727 0.994087 32.140977 96.736579 0.587409 0.419285 -1.056616 -0.056350 -0.038011 -0.023466 0.071908 0.045998 0.000771 0.015833 0.047788 -0.109249 -0.048599 -0.022190 0.070789 9.771075 6.954640 -0.701898 1.612047 10.653949 -0.103848 11.704636 -0.000002 43 C 9.377713 2.778778 7.093443 -0.250199 30.384078 0.44564609E+03 0.10691997E+05 8.765010 7.120146 -0.585062 1.798067 0.996005 31.462485 95.683446 0.598437 0.426598 -1.042971 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8.940982 6.797029 -0.290976 1.938399 0.998065 26.070062 76.501431 0.571395 0.469989 -1.021268 -0.003132 -0.022192 -0.034015 0.040735 -0.014928 0.001154 0.030189 -0.031419 0.046146 -0.033877 -0.009501 0.043378 10.690959 7.002309 -0.379187 -1.157592 13.749660 7.067188 11.320906 0.000001 47 C 10.185907 6.703221 5.663005 0.235819 30.122534 0.35446238E+03 0.79932106E+04 9.058733 6.648158 -0.160173 1.989879 0.998491 25.396610 73.726429 0.580886 0.467588 -1.024174 0.018943 0.021467 0.028993 0.040747 0.000309 0.004902 0.018958 -0.048731 0.041002 -0.031801 -0.003043 0.034844 11.293846 7.366527 1.653691 1.312680 14.925366 7.683900 11.589645 0.000000 48 C 1.434924 7.730438 6.496403 -0.244301 30.766932 0.42481555E+03 0.10067328E+05 8.825205 6.921602 -0.538421 1.820331 0.995696 30.868439 93.189432 0.611150 0.422906 -1.045619 -0.090594 0.039062 0.031185 0.103468 -0.034281 -0.014367 0.035750 0.001080 -0.071657 -0.046923 -0.014440 0.061364 10.713294 6.129648 0.517143 -0.036938 14.234560 4.708547 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0.086963 -0.036902 -0.010057 -0.061941 0.133001 0.166752 -0.125437 0.047280 0.078156 9.808711 9.212868 0.157119 3.149132 8.937368 -2.660971 11.275898 -0.000003 104 O 7.831248 15.335787 11.838755 -0.737353 44.119129 0.79850682E+03 0.21301586E+05 9.994012 8.883265 -0.100744 1.948788 0.997398 32.626305 91.890952 0.619548 0.370594 -1.124113 -0.030316 -0.058129 -0.098548 0.118363 -0.015033 -0.030588 -0.040430 0.037472 -0.163346 -0.083206 0.028253 0.054954 10.493663 8.587892 2.088978 0.067608 14.843271 -2.169574 8.049826 -0.000004 105 O 3.343627 15.286974 11.958573 -0.681135 37.297511 0.63941986E+03 0.16094492E+05 8.899608 7.899756 0.145265 2.071040 0.995030 29.713462 80.608656 0.664879 0.365993 -1.130539 -0.033168 -0.042991 -0.063154 0.083287 0.013008 0.023487 -0.044992 -0.026412 0.023804 -0.054539 0.000143 0.054396 9.522048 9.730520 3.174978 1.919298 11.199354 2.875767 7.636269 -0.000003 106 O 1.223863 10.486899 1.029178 -0.790255 53.898935 0.98425195E+03 0.27699131E+05 11.548964 9.954105 -0.332613 1.860944 0.997009 34.059797 98.913954 0.576523 0.377511 -1.117590 -0.014034 -0.054773 0.049427 0.075100 -0.007963 -0.055886 0.046007 -0.162058 0.118841 -0.120704 0.014321 0.106383 12.588457 8.261242 2.664474 -1.063616 16.583390 -4.853596 12.920739 -0.000000 107 O 8.949811 9.317324 1.684283 -0.603858 31.630094 0.53579626E+03 0.12878619E+05 7.880461 7.176965 0.316299 2.160491 0.992908 27.778853 73.187579 0.706843 0.360507 -1.136973 0.007587 -0.070848 0.046631 0.085155 0.024787 -0.022345 0.062321 0.055917 -0.065940 -0.090413 0.041935 0.048479 8.154337 10.611229 2.164833 1.576202 7.480807 -0.103337 6.370976 -0.000002 108 O 10.662625 14.628537 12.201761 -0.645021 40.465840 0.74406865E+03 0.19430567E+05 9.437404 8.596188 -0.196000 1.975753 0.992485 29.539563 81.333655 0.629801 0.372418 -1.126864 0.022300 -0.032819 -0.039191 0.055770 -0.005458 0.006456 -0.065447 0.037667 0.011145 -0.075063 0.015306 0.059758 9.825556 11.907339 -0.832493 -2.700439 8.550698 2.051956 9.018630 -0.000001 109 O 3.159088 2.685758 0.403173 -0.629112 39.232506 0.65589238E+03 0.16620256E+05 9.261135 8.053145 0.057223 2.050398 0.992906 29.399637 80.117076 0.651885 0.370791 -1.126468 0.014616 0.084521 0.014320 0.086963 -0.036902 -0.010057 -0.061941 0.133001 0.166752 -0.125437 0.047280 0.078156 9.808711 9.212868 0.157118 3.149132 8.937368 -2.660971 11.275898 -0.000003 110 O 3.512565 1.053961 1.823501 -0.737353 44.119129 0.79850680E+03 0.21301586E+05 9.994012 8.883264 -0.100744 1.948788 0.997398 32.626305 91.890950 0.619548 0.370594 -1.124113 0.030316 0.058129 0.098548 0.118363 -0.015033 -0.030588 -0.040430 0.037472 -0.163346 -0.083207 0.028253 0.054954 10.493663 8.587892 2.088978 0.067608 14.843271 -2.169575 8.049826 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000058 The total net atomic charge of the unit cell is 0.000001 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= 15955 The rms potential error without charges in kcal/mol is= 8.22699 The rms potential error with partial charges in kcal/mol is= 2.09650 The RRMSE value at monopole order= 0.25483 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.08898 The RRMSE value at monopole order with cloud penetration is= 0.25392 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.84625 The RRMSE value at dipole order= 0.22441 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.83438 The RRMSE value at dipole order with cloud penetration= 0.22297 ****************************************************** 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.