296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.521300 0.000000 0.000000 }, { 0.000000 27.015400 0.000000 }, { 0.000000 -2.405481 16.823902 }] Gd 7.141708 18.650572 11.626157 2.071889 Gd 2.202873 5.454424 8.929454 2.087232 Gd 1.381058 4.756607 13.609696 2.071888 Gd 7.963523 17.952755 16.306399 2.087232 Gd 4.379592 5.959347 5.197745 2.071889 Gd 9.318427 19.155495 7.894448 2.087233 Gd 10.140242 19.853312 3.214206 2.071888 Gd 3.557777 6.657164 0.517503 2.087232 H 4.979506 22.681556 10.452690 0.109944 H 7.708902 22.655022 7.501778 0.116327 H 7.267636 24.893562 7.074451 0.119366 H 7.290679 15.289532 6.564687 0.104682 H 5.781388 15.604465 10.276039 0.111017 H 5.237583 13.347846 10.244074 0.123657 H 11.126119 21.824354 9.362501 0.098788 H 9.576505 22.422301 13.021700 0.115978 H 10.560424 24.521619 13.095725 0.123131 H 0.289185 1.483127 12.848414 0.097903 H 1.519659 0.927535 9.063036 0.116627 H 1.047286 -1.334838 9.241369 0.125187 H 11.302395 9.032950 13.176480 0.104029 H 1.568049 9.107132 9.577847 0.114130 H 1.065720 11.362307 9.374278 0.122431 H 9.937121 12.932050 12.698681 0.125600 H 9.170955 15.093430 12.338650 0.115147 H 0.025347 15.398112 9.111825 0.107897 H 10.740156 0.725622 14.783163 0.109944 H 1.948252 3.157638 0.910173 0.116327 H 1.506986 0.919097 1.337500 0.119366 H 1.530029 10.523127 1.847264 0.104682 H 0.020738 7.802713 14.959814 0.111017 H 10.998233 10.059332 14.991779 0.123657 H 5.365469 1.582825 15.873352 0.098788 H 3.815855 0.984878 12.214153 0.115978 H 4.799774 -1.114441 12.140128 0.123131 H 6.049835 21.924052 12.387439 0.097903 H 7.280309 22.479644 16.172817 0.116627 H 6.807936 -2.273383 15.994484 0.125187 H 5.541745 14.374228 12.059373 0.104029 H 7.328699 14.300047 15.658006 0.114130 H 6.826370 12.044871 15.861575 0.122431 H 4.176471 10.475129 12.537172 0.125600 H 3.410305 8.313749 12.897203 0.115147 H 5.785997 8.009067 16.124028 0.107897 H 6.541794 1.928363 6.371212 0.109944 H 3.812398 1.954897 9.322124 0.116327 H 4.253664 -0.283643 9.749451 0.119366 H 4.230621 9.320387 10.259215 0.104682 H 5.739912 9.005454 6.547863 0.111017 H 6.283717 11.262073 6.579828 0.123657 H 0.395181 2.785565 7.461401 0.098788 H 1.944795 2.187618 3.802202 0.115978 H 0.960876 0.088300 3.728177 0.123131 H 11.232115 23.126792 3.975488 0.097903 H 10.001641 23.682384 7.760866 0.116627 H 10.474014 -1.070643 7.582533 0.125187 H 0.218905 15.576969 3.647422 0.104029 H 9.953251 15.502787 7.246055 0.114130 H 10.455580 13.247612 7.449624 0.122431 H 1.584179 11.677869 4.125221 0.125600 H 2.350345 9.516489 4.485252 0.115147 H -0.025347 9.211807 7.712077 0.107897 H 0.781144 23.884297 2.040739 0.109944 H 9.573048 21.452281 15.913729 0.116327 H 10.014314 23.690822 15.486402 0.119366 H 9.991271 14.086792 14.976638 0.104682 H -0.020738 16.807206 1.864088 0.111017 H 0.523067 14.550587 1.832123 0.123657 H 6.155831 23.027094 0.950550 0.098788 H 7.705445 23.625041 4.609749 0.115978 H 6.721526 25.724360 4.683774 0.123131 H 5.471465 2.685867 4.436463 0.097903 H 4.240991 2.130275 0.651085 0.116627 H 4.713364 -0.132098 0.829418 0.125187 H 5.979555 10.235691 4.764529 0.104029 H 4.192601 10.309872 1.165896 0.114130 H 4.694930 12.565048 0.962327 0.122431 H 7.344829 14.134790 4.286730 0.125600 H 8.110995 16.296170 3.926699 0.115147 H 5.735303 16.600852 0.699874 0.107897 C 5.859733 25.128966 8.507847 0.181903 C 5.438054 23.124294 9.774687 0.059289 C 6.387409 22.446152 9.019294 -0.079126 C 7.072926 23.109417 8.008177 -0.059511 C 6.809088 24.450824 7.752454 -0.156890 C 6.724983 21.010783 9.308665 0.687120 C 5.939230 12.967743 8.386715 0.188322 C 6.879368 14.900510 7.301573 0.058762 C 6.590184 15.669395 8.423728 -0.082179 C 5.974946 15.087694 9.525693 -0.068068 C 5.650046 13.736868 9.507187 -0.151683 C 7.016472 17.084132 8.543177 0.688559 C 11.432586 24.430933 11.273697 0.186503 C 11.013211 22.365679 10.111165 0.048468 C 10.253957 21.915040 11.184530 -0.082842 C 10.084594 22.722227 12.303320 -0.052860 C 10.673332 23.980294 12.347062 -0.142842 C 9.523507 20.645576 11.107140 0.697564 C 0.384811 -1.283676 11.150882 0.184932 C 0.441266 0.916581 12.124986 0.065007 C 0.951659 1.430043 10.937219 -0.090745 C 1.178629 0.584365 9.857124 -0.051613 C 0.895205 -0.770753 9.963115 -0.145699 C 1.130240 2.891258 10.765615 0.695386 C 0.122126 11.548158 11.154247 0.187667 C 0.038020 9.498522 12.414357 0.042756 C 0.723538 8.844398 11.396511 -0.088403 C 1.108349 9.544855 10.257533 -0.055418 C 0.807643 10.894034 10.136401 -0.137865 C 0.970093 7.386251 11.542879 0.723302 C 11.199856 12.871321 11.120599 0.184901 C 10.259718 13.426487 11.980301 -0.147151 C 9.800018 14.721598 11.764955 -0.059129 C 10.282760 15.461542 10.689907 -0.073184 C 11.224050 14.903674 9.830206 0.053816 C 9.745868 16.805411 10.435866 0.673419 C 0.099083 -1.721788 16.728006 0.181903 C 11.198704 0.282884 15.461166 0.059289 C 0.626759 0.961026 16.216559 -0.079126 C 1.312276 2.703242 0.403774 -0.059511 C 1.048438 1.361835 0.659497 -0.156890 C 0.964333 2.396395 15.927188 0.687119 C 0.178580 12.844916 0.025236 0.188322 C 1.118718 10.912149 1.110378 0.058762 C 0.829534 10.143265 -0.011777 -0.082179 C 0.214296 8.319485 15.710160 -0.068068 C 11.410696 9.670310 15.728666 -0.151683 C 1.255822 6.323047 16.692676 0.688559 C 5.671936 -1.023754 13.962156 0.186503 C 5.252561 1.041499 15.124688 0.048468 C 4.493307 1.492138 14.051323 -0.082842 C 4.323944 0.684951 12.932533 -0.052860 C 4.912682 -0.573115 12.888791 -0.142842 C 3.762857 2.761603 14.128713 0.697564 C 6.145461 24.690854 14.084971 0.184932 C 6.201916 22.490598 13.110867 0.065008 C 6.712309 21.977135 14.298634 -0.090745 C 6.939279 22.822813 15.378729 -0.051613 C 6.655855 24.177932 15.272738 -0.145699 C 6.890890 20.515920 14.470238 0.695386 C 5.882776 11.859020 14.081606 0.187667 C 5.798670 13.908657 12.821496 0.042757 C 6.484188 14.562781 13.839342 -0.088403 C 6.868999 13.862323 14.978320 -0.055418 C 6.568293 12.513145 15.099452 -0.137865 C 6.730743 16.020928 13.692974 0.723302 C 5.439206 10.535858 14.115254 0.184902 C 4.499068 9.980691 13.255552 -0.147152 C 4.039368 8.685580 13.470898 -0.059129 C 4.522110 7.945636 14.545946 -0.073184 C 5.463400 8.503504 15.405647 0.053816 C 3.985218 6.601768 14.799987 0.673419 C 5.661567 -0.519047 8.316055 0.181905 C 6.083246 1.485625 7.049215 0.059290 C 5.133891 2.163767 7.804608 -0.079126 C 4.448374 1.500502 8.815725 -0.059511 C 4.712212 0.159095 9.071448 -0.156890 C 4.796317 3.599136 7.515237 0.687120 C 5.582070 11.642176 8.437187 0.188324 C 4.641932 9.709409 9.522329 0.058762 C 4.931116 8.940524 8.400174 -0.082179 C 5.546354 9.522225 7.298209 -0.068068 C 5.871254 10.873051 7.316715 -0.151683 C 4.504828 7.525787 8.280725 0.688559 C 0.088714 0.178986 5.550205 0.186503 C 0.508089 2.244240 6.712737 0.048468 C 1.267343 2.694879 5.639372 -0.082842 C 1.436706 1.887692 4.520582 -0.052860 C 0.847968 0.629625 4.476840 -0.142842 C 1.997793 3.964343 5.716762 0.697564 C 11.136489 25.893595 5.673020 0.184932 C 11.080034 23.693338 4.698916 0.065007 C 10.569641 23.179876 5.886683 -0.090745 C 10.342671 24.025554 6.966778 -0.051613 C 10.626095 25.380672 6.860787 -0.145699 C 10.391060 21.718661 6.058287 0.695386 C 11.399174 13.061761 5.669655 0.187667 C 11.483280 15.111397 4.409545 0.042757 C 10.797762 15.765521 5.427391 -0.088403 C 10.412951 15.065064 6.566369 -0.055418 C 10.713657 13.715885 6.687501 -0.137865 C 10.551207 17.223668 5.281023 0.723302 C 0.321444 11.738598 5.703303 0.184902 C 1.261582 11.183432 4.843601 -0.147151 C 1.721282 9.888321 5.058947 -0.059129 C 1.238540 9.148377 6.133995 -0.073184 C 0.297250 9.706245 6.993696 0.053816 C 1.775432 7.804508 6.388036 0.673419 C 11.422217 26.331707 0.095896 0.181905 C 0.322596 24.327035 1.362736 0.059290 C 10.894541 23.648893 0.607343 -0.079126 C 10.209024 21.906677 16.420128 -0.059511 C 10.472862 23.248084 16.164405 -0.156890 C 10.556967 22.213524 0.896714 0.687119 C 11.342720 14.170484 -0.025236 0.188324 C 10.402582 13.697770 15.713524 0.058762 C 10.691766 16.872135 0.011777 -0.082179 C 11.307004 16.290434 1.113742 -0.068068 C 0.110604 14.939609 1.095236 -0.151683 C 10.265478 18.286872 0.131226 0.688559 C 5.849364 25.633673 2.861746 0.186503 C 6.268739 23.568420 1.699214 0.048468 C 7.027993 23.117781 2.772579 -0.082842 C 7.197356 23.924968 3.891369 -0.052860 C 6.608618 25.183034 3.935111 -0.142842 C 7.758443 21.848316 2.695189 0.697564 C 5.375839 -0.080935 2.738931 0.184932 C 5.319384 2.119321 3.713035 0.065008 C 4.808991 2.632784 2.525268 -0.090745 C 4.582021 1.787106 1.445173 -0.051613 C 4.865445 0.431987 1.551164 -0.145699 C 4.630410 4.093999 2.353664 0.695386 C 5.638524 12.750899 2.742296 0.187667 C 5.722630 10.701262 4.002406 0.042757 C 5.037112 10.047138 2.984560 -0.088403 C 4.652301 10.747596 1.845582 -0.055418 C 4.953007 12.096774 1.724450 -0.137865 C 4.790557 8.588991 3.130928 0.723302 C 6.082094 14.074061 2.708648 0.184902 C 7.022232 14.629228 3.568350 -0.147151 C 7.481932 15.924339 3.353004 -0.059129 C 6.999190 16.664283 2.277956 -0.073184 C 6.057900 16.106415 1.418255 0.053816 C 7.536082 18.008151 2.023915 0.673419 N 5.175368 24.465701 9.518964 -0.302667 N 6.554468 13.549685 7.283067 -0.294401 N 0.080649 23.623746 10.154907 -0.309644 N 0.157842 -0.438538 12.230977 -0.296974 N 11.258614 10.850402 12.293225 -0.297054 N 0.161298 13.611265 10.045552 -0.305372 N 10.936018 -1.058523 15.716889 -0.302667 N 0.793818 12.262975 1.128884 -0.294401 N 5.841299 -0.216567 15.080946 -0.309644 N 5.918492 23.845716 13.004876 -0.296974 N 5.497964 12.556776 12.942628 -0.297054 N 5.921948 9.795913 15.190301 -0.305372 N 6.345932 0.144218 7.304938 -0.302667 N 4.966832 11.060234 9.540835 -0.294401 N 11.440651 0.986173 6.668995 -0.309644 N 11.363458 25.048457 4.592925 -0.296974 N 0.262686 13.759517 4.530677 -0.297054 N 11.360002 10.998654 6.778350 -0.305372 N 0.585282 25.668442 1.107013 -0.302667 N 10.727482 12.346944 15.695018 -0.294401 N 5.680001 24.826486 1.742956 -0.309644 N 5.602808 0.764203 3.819026 -0.296974 N 6.023336 12.053143 3.881274 -0.297054 N 5.599352 14.814006 1.633601 -0.305372 O 6.761851 17.636782 9.628319 -0.722108 O 8.882922 20.271745 12.077879 -0.647488 O 9.098371 17.350900 11.344357 -0.666279 O 6.360910 20.538051 10.385395 -0.661923 O 0.732755 3.633886 11.731307 -0.753507 O 0.875619 6.841779 12.611197 -0.678098 O 1.625655 3.316251 9.739357 -0.655665 O 9.593787 20.055937 10.053964 -0.730719 O 7.424326 20.422421 8.435504 -0.704733 O 7.623644 17.534086 7.569074 -0.643189 O 10.002793 17.270779 9.278382 -0.687618 O 1.221258 6.794447 10.504844 -0.735992 O 1.001201 5.770397 15.607534 -0.722108 O 3.122272 3.135433 13.157974 -0.647488 O 3.337721 6.056279 13.891496 -0.666279 O 0.600260 2.869128 14.850458 -0.661923 O 6.493405 19.773293 13.504546 -0.753507 O 6.636269 16.565399 12.624656 -0.678098 O 7.386305 20.090927 15.496496 -0.655665 O 3.833137 3.351242 15.181889 -0.730719 O 1.663676 5.390238 -0.023553 -0.704733 O 1.862994 8.278573 0.842877 -0.643189 O 4.242143 6.136400 15.957471 -0.687618 O 6.981908 16.612731 14.731009 -0.735992 O 4.759449 6.973137 7.195583 -0.722108 O 2.638378 4.338174 4.746023 -0.647488 O 2.422929 7.259019 5.479545 -0.666279 O 5.160390 4.071868 6.438507 -0.661923 O 10.788545 20.976033 5.092595 -0.753507 O 10.645681 17.768140 4.212705 -0.678098 O 9.895645 21.293668 7.084545 -0.655665 O 1.927513 4.553982 6.769938 -0.730719 O 4.096974 4.187498 8.388398 -0.704733 O 3.897656 7.075833 9.254828 -0.643189 O 1.518507 7.339140 7.545520 -0.687618 O 10.300042 17.815472 6.319058 -0.735992 O 10.520099 18.839522 1.216368 -0.722108 O 8.399028 21.474486 3.665928 -0.647488 O 8.183579 18.553640 2.932406 -0.666279 O 10.921040 21.740791 1.973444 -0.661923 O 5.027895 4.836626 3.319356 -0.753507 O 4.885031 8.044520 4.199246 -0.678098 O 4.134995 4.518992 1.327406 -0.655665 O 7.688163 21.258677 1.642013 -0.730719 O 9.857624 21.625162 0.023553 -0.704733 O 9.658306 16.331346 15.981025 -0.643189 O 7.279157 18.473519 0.866431 -0.687618 O 4.539392 7.997188 2.092893 -0.735992 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 7.141708 18.650572 11.626157 2.071889 156.826419 0.32500423E+04 0.11281093E+06 19.587226 15.660451 1.624991 2.250518 0.998332 77.739798 187.562449 0.623581 0.282977 -1.312716 -0.035718 -0.011386 0.007617 0.038255 -0.010047 0.047971 0.018514 0.225544 -0.248383 -0.104413 -0.059270 0.163683 24.353680 14.306552 -0.215233 -1.469402 34.614480 2.140770 24.140009 0.000001 2 Gd 2.202873 5.454424 8.929454 2.087232 161.916672 0.32295432E+04 0.11180895E+06 19.938962 15.567054 1.726999 2.280520 0.999058 77.325677 185.706272 0.628735 0.281386 -1.315898 -0.003249 0.003456 0.000093 0.004744 -0.052420 0.131445 0.025989 0.174346 -0.108887 -0.147054 -0.040795 0.187849 25.057883 15.116448 -0.575491 -3.005456 35.612719 2.240000 24.444481 0.000001 3 Gd 1.381058 4.756607 13.609696 2.071888 156.826611 0.32500465E+04 0.11281111E+06 19.587245 15.660464 1.624987 2.250517 0.998332 77.739821 187.562559 0.623581 0.282977 -1.312716 -0.035718 0.011386 -0.007617 0.038255 0.010047 -0.047971 0.018514 0.225544 -0.248383 -0.104413 -0.059270 0.163683 24.353706 14.306563 0.215236 1.469405 34.614523 2.140767 24.140033 0.000001 4 Gd 7.963523 17.952755 16.306399 2.087232 161.916829 0.32295466E+04 0.11180910E+06 19.938977 15.567065 1.726995 2.280518 0.999058 77.325696 185.706360 0.628735 0.281386 -1.315898 -0.003249 -0.003456 -0.000093 0.004744 0.052420 -0.131445 0.025989 0.174346 -0.108887 -0.147054 -0.040795 0.187849 25.057904 15.116458 0.575488 3.005458 35.612754 2.239996 24.444499 0.000001 5 Gd 4.379592 5.959347 5.197745 2.071889 156.826426 0.32500425E+04 0.11281094E+06 19.587227 15.660452 1.624991 2.250518 0.998332 77.739799 187.562454 0.623581 0.282977 -1.312716 0.035718 0.011386 -0.007617 0.038255 -0.010047 0.047971 0.018514 0.225544 -0.248383 -0.104413 -0.059270 0.163683 24.353681 14.306552 -0.215233 -1.469402 34.614480 2.140771 24.140010 0.000001 6 Gd 9.318427 19.155495 7.894448 2.087233 161.916665 0.32295430E+04 0.11180894E+06 19.938962 15.567054 1.726999 2.280520 0.999058 77.325676 185.706267 0.628735 0.281386 -1.315898 0.003249 -0.003456 -0.000093 0.004744 -0.052420 0.131445 0.025989 0.174346 -0.108887 -0.147054 -0.040795 0.187849 25.057882 15.116448 -0.575492 -3.005456 35.612718 2.240001 24.444480 0.000001 7 Gd 10.140242 19.853312 3.214206 2.071888 156.826575 0.32500456E+04 0.11281107E+06 19.587242 15.660461 1.624988 2.250517 0.998332 77.739816 187.562535 0.623581 0.282977 -1.312716 0.035718 -0.011386 0.007617 0.038255 0.010047 -0.047971 0.018514 0.225544 -0.248383 -0.104413 -0.059270 0.163683 24.353702 14.306560 0.215236 1.469405 34.614516 2.140766 24.140028 0.000001 8 Gd 3.557777 6.657164 0.517503 2.087232 161.916819 0.32295463E+04 0.11180909E+06 19.938976 15.567064 1.726995 2.280518 0.999058 77.325694 185.706352 0.628735 0.281386 -1.315898 0.003249 0.003456 0.000093 0.004744 0.052420 -0.131445 0.025989 0.174346 -0.108887 -0.147054 -0.040795 0.187849 25.057903 15.116457 0.575488 3.005458 35.612752 2.239996 24.444498 0.000001 9 H 4.979506 22.681556 10.452690 0.109944 1.317437 0.97612549E+01 0.10030157E+03 1.967025 1.815164 -1.095511 2.371413 0.995840 3.552194 10.037816 0.470920 1.265777 -0.713811 -0.024937 -0.022853 0.036433 0.049714 0.004211 -0.015087 -0.008827 0.006344 -0.000643 -0.015160 -0.005108 0.020268 2.021507 1.863343 0.146414 -0.368928 1.859496 -0.404171 2.341681 -0.000002 10 H 7.708902 22.655022 7.501778 0.116327 1.028776 0.73397060E+01 0.71307743E+02 1.746458 1.630182 -1.224727 2.303286 0.994700 3.683768 10.638073 0.464327 1.357765 -0.690802 0.025429 -0.019664 -0.022890 0.039462 -0.002817 -0.009310 0.001194 0.001769 0.017480 -0.008811 -0.003598 0.012409 1.806617 1.940562 -0.341458 -0.417934 1.751469 0.166224 1.727820 -0.000000 11 H 7.267636 24.893562 7.074451 0.119366 1.038734 0.75697113E+01 0.74080164E+02 1.745382 1.645400 -1.360722 2.234034 0.993283 3.787941 10.963521 0.466647 1.341204 -0.693221 0.017540 0.011890 -0.027512 0.034727 -0.000608 -0.010470 0.000972 0.014380 0.035042 -0.013072 -0.005160 0.018232 1.787621 1.673194 0.072285 -0.342632 1.669777 -0.306481 2.019893 -0.000001 12 H 7.290679 15.289532 6.564687 0.104682 1.047255 0.73376697E+01 0.71201567E+02 1.763467 1.626928 -1.069525 2.374276 0.996470 3.652100 10.500941 0.466622 1.352726 -0.692236 0.019573 0.020945 -0.036153 0.046139 0.003348 -0.010224 -0.003336 -0.007861 0.024886 -0.013192 -0.001367 0.014559 1.835636 1.623228 0.217881 -0.377184 1.612513 -0.272784 2.271165 0.000001 13 H 5.781388 15.604465 10.276039 0.111017 1.182288 0.85937577E+01 0.85542287E+02 1.809339 1.683212 -1.258316 2.277430 0.995455 3.590655 9.988494 0.497717 1.236306 -0.717984 -0.010661 0.019782 0.030080 0.037547 -0.002973 -0.011213 0.001282 0.003536 0.008771 -0.009968 -0.003455 0.013423 1.872216 1.453695 0.021829 -0.114780 1.904194 0.366389 2.258759 0.000001 14 H 5.237583 13.347846 10.244074 0.123657 1.251745 0.93022378E+01 0.95620607E+02 1.961315 1.812107 -1.555543 2.142930 0.992076 3.919293 11.535663 0.450123 1.323766 -0.697153 -0.016676 -0.007964 0.029046 0.034426 -0.007403 -0.009300 0.008186 0.016989 0.027189 -0.016763 -0.003078 0.019841 2.029822 1.697106 0.285298 -0.316713 1.891675 -0.251599 2.500683 0.000001 15 H 11.126119 21.824354 9.362501 0.098788 1.343876 0.99646646E+01 0.10273751E+03 1.962553 1.808544 -1.271663 2.270487 0.994991 3.683669 10.366303 0.482628 1.230911 -0.720097 0.008627 -0.023600 -0.035836 0.043768 -0.004023 -0.013739 0.003354 0.000093 0.020363 -0.013140 -0.004441 0.017582 2.031378 1.578890 0.050663 -0.032362 2.054113 0.521126 2.461130 -0.000001 16 H 9.576505 22.422301 13.021700 0.115978 0.951835 0.66929203E+01 0.63518721E+02 1.660898 1.559243 -1.010909 2.405008 0.997351 3.547393 10.113090 0.473780 1.362207 -0.690487 -0.019120 -0.011808 0.032275 0.039328 0.001359 -0.007895 0.000167 -0.009666 0.030577 -0.012800 -0.000126 0.012926 1.716044 1.636252 0.234824 -0.402964 1.500367 -0.175834 2.011512 -0.000001 17 H 10.560424 24.521619 13.095725 0.123131 1.190006 0.88667116E+01 0.89748220E+02 1.865751 1.746533 -1.552290 2.140350 0.992680 3.845346 11.105493 0.469051 1.290097 -0.704077 -0.007078 0.015312 0.027115 0.031933 -0.001983 -0.006401 -0.001925 0.013680 0.012921 -0.009943 -0.000958 0.010901 1.908086 1.504704 0.108276 -0.103997 1.868640 0.415280 2.350915 -0.000001 18 H 0.289185 1.483127 12.848414 0.097903 1.253333 0.89461028E+01 0.90965733E+02 1.954694 1.770063 -1.442966 2.188546 0.992786 3.915372 11.420214 0.458656 1.313334 -0.699309 -0.009083 0.026623 0.032013 0.042616 -0.003024 -0.005315 0.000643 0.004004 0.008780 -0.005772 -0.001936 0.007708 2.050759 1.518737 0.019794 -0.143591 2.036824 0.539818 2.596715 -0.000001 19 H 1.519659 0.927535 9.063036 0.116627 1.011031 0.72428072E+01 0.70277493E+02 1.741646 1.631851 -1.238521 2.298885 0.994350 3.687343 10.713489 0.457838 1.378749 -0.686743 0.014620 0.011842 -0.034490 0.039288 -0.000456 -0.010924 0.000703 -0.013318 0.021457 -0.015503 0.003010 0.012493 1.802166 1.587729 0.178958 -0.255783 1.626995 -0.322427 2.191773 -0.000001 20 H 1.047286 -1.334838 9.241369 0.125187 1.228475 0.94502539E+01 0.96817356E+02 1.896460 1.800456 -1.275520 2.277253 0.995626 3.681527 10.562979 0.464776 1.286332 -0.707312 0.009768 -0.015124 -0.031114 0.035948 -0.001514 -0.012352 0.002746 0.011812 0.051635 -0.014776 -0.008604 0.023379 1.919858 1.604065 0.073811 -0.045609 1.949996 0.394839 2.205513 -0.000002 21 H 11.302395 9.032950 13.176480 0.104029 1.198393 0.83097200E+01 0.82347404E+02 1.859016 1.677654 -1.213436 2.306003 0.995089 3.605794 10.138226 0.486624 1.270134 -0.710344 -0.014364 -0.022644 0.037646 0.046220 0.003322 -0.011929 -0.005591 -0.000286 0.007995 -0.011640 -0.003577 0.015218 1.955480 1.490280 0.035785 -0.263621 1.747289 -0.429848 2.628872 0.000001 22 H 1.568049 9.107132 9.577847 0.114130 0.966717 0.67831088E+01 0.65047306E+02 1.716363 1.597846 -1.280683 2.275663 0.993937 3.771701 11.060334 0.452515 1.411473 -0.679574 0.019996 -0.018115 -0.030420 0.040662 -0.003610 -0.010011 -0.002290 -0.003064 0.013109 -0.012069 0.000945 0.011124 1.789636 1.639356 -0.265958 -0.341943 1.685439 0.318909 2.044112 0.000001 23 H 1.065720 11.362307 9.374278 0.122431 1.264355 0.98008866E+01 0.10181115E+03 1.959966 1.852762 -1.531749 2.157148 0.992091 3.870386 11.357098 0.448922 1.313425 -0.700299 0.014588 0.013909 -0.031763 0.037619 -0.000450 -0.016036 -0.003332 0.012943 0.031469 -0.013773 -0.008944 0.022717 1.996260 1.646698 -0.009419 -0.212305 1.919637 -0.364045 2.422445 0.000001 24 H 9.937121 12.932050 12.698681 0.125600 1.179352 0.87950820E+01 0.89102689E+02 1.887216 1.766009 -1.377397 2.233482 0.993139 3.782970 11.034994 0.454651 1.329772 -0.696728 -0.016809 -0.014738 0.029303 0.036857 0.006135 -0.012751 0.002706 0.013318 0.018618 -0.015360 -0.002509 0.017870 1.939027 1.656216 0.022312 -0.304492 1.837647 -0.389546 2.323217 0.000001 25 H 9.170955 15.093430 12.338650 0.115147 0.956461 0.67371767E+01 0.64168759E+02 1.677824 1.573138 -1.060192 2.382926 0.996486 3.597681 10.340322 0.466846 1.377485 -0.687227 -0.025500 0.017245 0.025581 0.040025 -0.005361 -0.008358 0.001046 -0.000634 0.016590 -0.010403 -0.001245 0.011648 1.735708 1.813096 -0.306314 -0.431817 1.601617 0.158856 1.792410 0.000001 26 H 0.025347 15.398112 9.111825 0.107897 1.277523 0.95001453E+01 0.96499419E+02 1.885679 1.758985 -1.095292 2.364061 0.996718 3.502169 9.688010 0.493726 1.221309 -0.723652 0.017698 0.026154 -0.035399 0.047437 0.004752 -0.013752 -0.007163 0.000993 0.000739 -0.013724 -0.004185 0.017910 1.930366 1.633225 0.078752 -0.226237 1.856953 -0.424795 2.300920 0.000001 27 H 10.740156 0.725622 14.783163 0.109944 1.317437 0.97612532E+01 0.10030154E+03 1.967024 1.815163 -1.095511 2.371413 0.995840 3.552194 10.037814 0.470920 1.265776 -0.713811 -0.024937 0.022853 -0.036433 0.049714 -0.004211 0.015087 -0.008827 0.006344 -0.000643 -0.015160 -0.005108 0.020268 2.021506 1.863343 -0.146414 0.368928 1.859495 -0.404171 2.341680 -0.000002 28 H 1.948252 3.157638 0.910173 0.116327 1.028777 0.73397098E+01 0.71307786E+02 1.746458 1.630182 -1.224727 2.303286 0.994700 3.683768 10.638072 0.464327 1.357765 -0.690802 0.025429 0.019664 0.022890 0.039462 0.002817 0.009310 0.001194 0.001769 0.017480 -0.008811 -0.003598 0.012409 1.806617 1.940562 0.341458 0.417934 1.751470 0.166224 1.727820 -0.000000 29 H 1.506986 0.919097 1.337500 0.119366 1.038734 0.75697113E+01 0.74080164E+02 1.745382 1.645400 -1.360722 2.234034 0.993283 3.787941 10.963521 0.466647 1.341204 -0.693221 0.017540 -0.011890 0.027512 0.034727 0.000608 0.010470 0.000972 0.014380 0.035042 -0.013072 -0.005160 0.018232 1.787621 1.673194 -0.072285 0.342632 1.669777 -0.306480 2.019893 -0.000001 30 H 1.530029 10.523127 1.847264 0.104682 1.047255 0.73376696E+01 0.71201565E+02 1.763467 1.626928 -1.069525 2.374276 0.996470 3.652100 10.500941 0.466622 1.352726 -0.692236 0.019573 -0.020945 0.036153 0.046139 -0.003348 0.010224 -0.003336 -0.007861 0.024886 -0.013192 -0.001367 0.014559 1.835635 1.623228 -0.217881 0.377184 1.612513 -0.272783 2.271165 0.000001 31 H 0.020738 7.802713 14.959814 0.111017 1.182289 0.85937657E+01 0.85542380E+02 1.809339 1.683212 -1.258316 2.277430 0.995455 3.590656 9.988495 0.497717 1.236305 -0.717984 -0.010661 -0.019782 -0.030080 0.037547 0.002973 0.011213 0.001282 0.003536 0.008771 -0.009968 -0.003455 0.013423 1.872217 1.453695 -0.021830 0.114779 1.904196 0.366389 2.258759 0.000001 32 H 10.998233 10.059332 14.991779 0.123657 1.251745 0.93022388E+01 0.95620617E+02 1.961315 1.812106 -1.555543 2.142930 0.992076 3.919293 11.535662 0.450123 1.323766 -0.697153 -0.016676 0.007964 -0.029046 0.034426 0.007403 0.009300 0.008186 0.016989 0.027189 -0.016763 -0.003078 0.019841 2.029822 1.697107 -0.285299 0.316713 1.891675 -0.251599 2.500683 0.000001 33 H 5.365469 1.582825 15.873352 0.098788 1.343876 0.99646689E+01 0.10273757E+03 1.962554 1.808545 -1.271663 2.270487 0.994991 3.683669 10.366303 0.482628 1.230911 -0.720097 0.008627 0.023600 0.035836 0.043768 0.004023 0.013739 0.003354 0.000093 0.020363 -0.013140 -0.004441 0.017582 2.031378 1.578890 -0.050663 0.032361 2.054115 0.521127 2.461130 -0.000001 34 H 3.815855 0.984878 12.214153 0.115978 0.951835 0.66929231E+01 0.63518751E+02 1.660898 1.559243 -1.010909 2.405008 0.997351 3.547393 10.113089 0.473780 1.362207 -0.690487 -0.019120 0.011808 -0.032275 0.039328 -0.001359 0.007895 0.000167 -0.009666 0.030577 -0.012800 -0.000126 0.012926 1.716044 1.636252 -0.234825 0.402964 1.500368 -0.175834 2.011512 -0.000001 35 H 4.799774 -1.114441 12.140128 0.123131 1.190007 0.88667217E+01 0.89748343E+02 1.865752 1.746534 -1.552290 2.140349 0.992680 3.845347 11.105495 0.469051 1.290097 -0.704077 -0.007078 -0.015312 -0.027115 0.031933 0.001983 0.006401 -0.001925 0.013680 0.012921 -0.009943 -0.000958 0.010901 1.908087 1.504704 -0.108277 0.103996 1.868642 0.415280 2.350915 -0.000001 36 H 6.049835 21.924052 12.387439 0.097903 1.253333 0.89461037E+01 0.90965741E+02 1.954694 1.770063 -1.442966 2.188546 0.992786 3.915372 11.420213 0.458656 1.313333 -0.699309 -0.009083 -0.026623 -0.032013 0.042616 0.003024 0.005315 0.000643 0.004004 0.008780 -0.005772 -0.001936 0.007708 2.050758 1.518737 -0.019795 0.143591 2.036824 0.539819 2.596715 -0.000001 37 H 7.280309 22.479644 16.172817 0.116627 1.011030 0.72428000E+01 0.70277412E+02 1.741646 1.631851 -1.238521 2.298885 0.994350 3.687342 10.713488 0.457837 1.378750 -0.686743 0.014620 -0.011842 0.034490 0.039288 0.000456 0.010924 0.000703 -0.013318 0.021457 -0.015503 0.003010 0.012493 1.802165 1.587729 -0.178958 0.255783 1.626994 -0.322426 2.191772 -0.000001 38 H 6.807936 -2.273383 15.994484 0.125187 1.228475 0.94502504E+01 0.96817317E+02 1.896460 1.800457 -1.275520 2.277253 0.995626 3.681526 10.562978 0.464775 1.286333 -0.707312 0.009768 0.015124 0.031114 0.035948 0.001514 0.012352 0.002746 0.011812 0.051635 -0.014776 -0.008604 0.023379 1.919858 1.604066 -0.073811 0.045609 1.949995 0.394839 2.205513 -0.000002 39 H 5.541745 14.374228 12.059373 0.104029 1.198393 0.83097169E+01 0.82347369E+02 1.859016 1.677653 -1.213436 2.306003 0.995089 3.605794 10.138227 0.486623 1.270134 -0.710344 -0.014364 0.022644 -0.037646 0.046220 -0.003322 0.011929 -0.005591 -0.000286 0.007995 -0.011640 -0.003577 0.015218 1.955480 1.490280 -0.035785 0.263621 1.747288 -0.429847 2.628872 0.000001 40 H 7.328699 14.300047 15.658006 0.114130 0.966718 0.67831115E+01 0.65047339E+02 1.716363 1.597847 -1.280683 2.275663 0.993937 3.771701 11.060334 0.452515 1.411473 -0.679574 0.019996 0.018115 0.030420 0.040662 0.003610 0.010011 -0.002290 -0.003064 0.013109 -0.012069 0.000945 0.011124 1.789636 1.639356 0.265958 0.341943 1.685440 0.318909 2.044112 0.000001 41 H 6.826370 12.044871 15.861575 0.122431 1.264356 0.98008919E+01 0.10181123E+03 1.959966 1.852763 -1.531749 2.157147 0.992091 3.870386 11.357100 0.448922 1.313425 -0.700299 0.014588 -0.013909 0.031763 0.037619 0.000450 0.016036 -0.003332 0.012943 0.031469 -0.013773 -0.008944 0.022717 1.996261 1.646699 0.009419 0.212305 1.919639 -0.364045 2.422446 0.000001 42 H 4.176471 10.475129 12.537172 0.125600 1.179352 0.87950847E+01 0.89102721E+02 1.887216 1.766009 -1.377397 2.233482 0.993139 3.782970 11.034994 0.454651 1.329772 -0.696728 -0.016809 0.014738 -0.029303 0.036857 -0.006135 0.012751 0.002706 0.013318 0.018618 -0.015360 -0.002509 0.017870 1.939027 1.656216 -0.022312 0.304492 1.837648 -0.389546 2.323217 0.000001 43 H 3.410305 8.313749 12.897203 0.115147 0.956460 0.67371744E+01 0.64168732E+02 1.677824 1.573138 -1.060192 2.382926 0.996486 3.597681 10.340322 0.466846 1.377485 -0.687227 -0.025500 -0.017245 -0.025581 0.040025 0.005361 0.008358 0.001046 -0.000634 0.016590 -0.010403 -0.001245 0.011648 1.735708 1.813096 0.306313 0.431817 1.601617 0.158855 1.792410 0.000001 44 H 5.785997 8.009067 16.124028 0.107897 1.277523 0.95001407E+01 0.96499361E+02 1.885678 1.758985 -1.095292 2.364061 0.996718 3.502169 9.688010 0.493726 1.221309 -0.723652 0.017698 -0.026154 0.035399 0.047437 -0.004752 0.013752 -0.007163 0.000993 0.000739 -0.013724 -0.004185 0.017910 1.930366 1.633225 -0.078752 0.226237 1.856952 -0.424795 2.300920 0.000001 45 H 6.541794 1.928363 6.371212 0.109944 1.317436 0.97612507E+01 0.10030152E+03 1.967025 1.815163 -1.095511 2.371413 0.995840 3.552193 10.037813 0.470920 1.265777 -0.713811 0.024937 0.022853 -0.036433 0.049714 0.004211 -0.015087 -0.008827 0.006344 -0.000643 -0.015160 -0.005108 0.020268 2.021507 1.863343 0.146414 -0.368928 1.859496 -0.404171 2.341681 -0.000002 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-5.615084 16.432718 0.000000 291 O 4.134995 4.518992 1.327406 -0.655665 45.678898 0.61730380E+03 0.15368495E+05 10.159376 7.734612 0.247553 2.112701 0.995683 28.936195 77.522893 0.676962 0.363421 -1.134980 0.009127 -0.091950 0.018330 0.094202 0.004322 -0.018224 -0.010564 0.169034 0.038742 -0.092074 0.008992 0.083082 12.072833 7.708760 -2.305232 3.671391 12.245512 -4.910346 16.264229 -0.000001 292 O 7.688163 21.258677 1.642013 -0.730719 47.423653 0.70771385E+03 0.18302887E+05 10.492456 8.338904 0.051645 2.008592 0.997405 31.247557 86.415004 0.642766 0.368461 -1.126686 -0.034162 0.042798 0.092628 0.107604 0.101749 -0.050616 -0.027291 0.043125 -0.015491 -0.102806 -0.027449 0.130256 12.447774 7.009770 -1.442183 -0.838658 14.890330 6.261342 15.443223 -0.000000 293 O 9.857624 21.625162 0.023553 -0.704733 41.254809 0.64092477E+03 0.16126782E+05 9.482098 7.856507 0.184588 2.062779 0.998152 30.302981 81.943261 0.674035 0.361146 -1.135373 0.082029 0.052044 0.018663 0.098922 -0.055320 -0.018317 0.056774 0.108168 -0.011156 -0.099055 0.002670 0.096385 10.772471 9.249992 3.949156 2.907615 13.382391 2.975125 9.685030 -0.000001 294 O 9.658306 16.331346 15.981025 -0.643189 34.598668 0.52792071E+03 0.12651521E+05 8.389586 7.105537 0.391803 2.160970 0.997657 28.456778 75.037905 0.712649 0.358638 -1.137633 0.069940 -0.054720 -0.022119 0.091516 0.047847 0.003901 -0.033933 0.108752 0.036861 -0.089410 0.021677 0.067733 9.275768 7.657478 -2.595879 2.534501 10.052116 -2.014488 10.117711 0.000001 295 O 7.279157 18.473519 0.866431 -0.687618 40.819003 0.63509250E+03 0.15929134E+05 9.422418 7.824966 0.204251 2.079026 0.996218 29.943058 80.602365 0.675448 0.361542 -1.136089 -0.027573 -0.066943 0.049199 0.087534 -0.061286 -0.016065 0.013851 0.077546 0.129939 -0.094321 0.026088 0.068233 10.728715 6.404167 0.971027 0.210120 11.846311 -4.194429 13.935666 0.000000 296 O 4.539392 7.997188 2.092893 -0.735992 48.160050 0.63120167E+03 0.15835765E+05 10.491884 7.782650 0.201960 2.065303 0.997739 30.468404 82.511895 0.678449 0.359847 -1.135376 0.053300 0.094652 0.053329 0.121012 -0.034719 -0.013260 0.026207 0.190543 0.003570 -0.107165 0.003258 0.103907 12.711948 7.016679 2.188292 3.073801 13.379807 6.214406 17.739358 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000030 The total net atomic charge of the unit cell is 0.000010 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= 301752 The rms potential error without charges in kcal/mol is= 5.36806 The rms potential error with partial charges in kcal/mol is= 1.42424 The RRMSE value at monopole order= 0.26532 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.43699 The RRMSE value at monopole order with cloud penetration is= 0.26769 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64768 The RRMSE value at dipole order= 0.12065 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65414 The RRMSE value at dipole order with cloud penetration= 0.12186 ****************************************************** 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.