332 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.898700 0.000000 0.000000 }, { -7.449237 17.500876 0.000000 }, { 0.000000 -4.172912 29.793791 }] Gd 1.053776 7.513251 19.168133 2.032818 Gd 0.477150 11.755223 19.570945 2.009293 Gd -1.053645 9.599707 4.271238 2.032252 Gd -0.476963 13.841679 4.674050 2.010645 Gd 8.503108 3.728257 25.522553 2.032256 Gd 7.926426 -0.514065 25.119741 2.010612 Gd 6.395687 5.814713 10.625658 2.032825 Gd 6.972313 1.572391 10.222846 2.009355 H -0.034175 10.839901 24.141909 0.131952 H 1.822180 7.377154 23.274910 0.120151 H 1.850485 6.795506 25.503485 0.118446 H 1.528673 6.372823 27.946576 0.126333 H -0.883402 13.994254 0.145990 0.140264 H 0.873131 10.402700 0.348587 0.121146 H 5.022448 12.143739 19.505995 0.128315 H 5.113304 8.155745 19.315315 0.126770 H 7.313868 12.244597 19.410655 0.126611 H -5.096751 11.946690 19.288500 0.124057 H -2.897707 11.339584 19.249768 0.094893 H -3.889985 7.460002 19.109738 0.140555 H -1.306578 3.362036 17.929903 0.138785 H -1.200790 4.006602 21.874601 0.121992 H 12.404691 2.112096 22.255962 0.114226 H 11.026548 0.003322 22.267879 0.114558 H 10.396319 -1.616883 17.941821 0.144224 H 9.813781 -1.921119 21.913333 0.125614 H 0.034359 12.926357 9.245013 0.131730 H -1.822042 9.463610 8.378014 0.121364 H -1.850352 8.881962 10.606590 0.119643 H -1.528540 8.459279 13.049680 0.126331 H 0.883583 11.907798 15.042885 0.141539 H -0.872996 8.316244 15.245483 0.120626 H -5.022256 14.230195 4.609099 0.127663 H 9.785536 10.242201 4.418419 0.126760 H 7.585025 14.331053 4.513759 0.126931 H 5.096940 14.033146 4.391605 0.124783 H 2.897888 13.426040 4.352873 0.095600 H 3.890116 9.546458 4.212842 0.138745 H 1.306654 5.448492 3.033008 0.137508 H 1.200881 6.093058 6.977706 0.123289 H 2.494076 4.198552 7.359066 0.112490 H 3.872192 2.089778 7.370984 0.116532 H 4.502393 0.469573 3.044925 0.142005 H 5.084934 0.165337 7.016438 0.125763 H 7.415104 0.401607 20.548778 0.131729 H 9.271505 3.864354 21.415777 0.121361 H 9.299815 4.446002 19.187201 0.119639 H 8.978003 4.868685 16.744111 0.126328 H 6.565880 1.420166 14.750906 0.141536 H 8.322459 5.011720 14.548308 0.120624 H 12.471719 -0.902231 25.184692 0.127658 H -2.336073 3.085763 25.375372 0.126759 H -0.135562 -1.003089 25.280032 0.126929 H 2.352523 -0.705182 25.402186 0.124781 H 4.551575 -0.098076 25.440918 0.095593 H 3.559347 3.781506 25.580949 0.138743 H 6.142809 7.879472 26.760783 0.137509 H 6.248582 7.234906 22.816085 0.123291 H 4.955387 9.129412 22.434725 0.112489 H 3.577271 11.238186 22.422807 0.116533 H 2.947070 12.858391 26.748866 0.142007 H 2.364529 13.162627 22.777353 0.125769 H 7.483638 2.488063 5.651882 0.131951 H 5.627283 5.950810 6.518881 0.120149 H 5.598978 6.532458 4.290306 0.118443 H 5.920790 6.955141 1.847215 0.126330 H 8.332865 -0.666290 29.647801 0.140260 H 6.576332 2.925264 29.445204 0.121145 H 2.427015 1.184225 10.287796 0.128312 H 2.336159 5.172219 10.478476 0.126768 H 0.135595 1.083367 10.383136 0.126609 H 12.546214 1.381274 10.505291 0.124054 H 10.347170 1.988380 10.544023 0.094884 H 11.339448 5.867962 10.684053 0.140553 H 8.756041 9.965928 11.863888 0.138786 H 8.650253 9.321362 7.919190 0.121994 H -4.955228 11.215868 7.537829 0.114225 H -3.577085 13.324642 7.525912 0.114560 H -2.946856 14.944847 11.851970 0.144223 H -2.364318 15.249083 7.880458 0.125622 C 0.877615 9.498133 22.006290 0.684621 C 0.895492 9.148619 23.472144 -0.035569 C 0.321899 10.019699 24.402605 -0.102290 C 1.446737 7.952106 23.900579 -0.075387 C 0.305509 9.612643 25.732003 -0.111958 C 1.452695 7.592700 25.237129 -0.110198 C 0.868672 8.415728 26.165801 0.060331 C 0.652641 8.162675 27.597691 0.069085 C -0.056530 9.179600 28.221573 -0.098737 C 1.025102 7.051454 28.331810 -0.097603 C -0.427507 9.116347 29.537862 -0.092553 C 0.633267 6.978468 29.645120 -0.087457 C -0.104212 12.151015 0.461208 -0.034458 C -0.549683 11.975534 1.886543 0.670424 C 3.332922 10.138076 19.406484 0.676537 C 4.837691 10.158669 19.404398 -0.021543 C 5.509630 11.354045 19.446407 -0.073055 C 5.548351 8.978047 19.344513 -0.104630 C 6.877331 11.423590 19.404696 -0.110141 C 6.910093 9.055679 19.327530 -0.099822 C 7.590971 10.242859 19.348088 0.051442 C 9.071901 10.085392 19.270326 0.061488 C -4.862847 11.045799 19.270624 -0.108179 C 9.451809 8.754167 19.228615 -0.108321 C -3.551764 10.677768 19.246789 -0.090784 C -4.122399 8.359634 19.174092 -0.086373 C -3.162916 9.343224 19.218783 -0.016941 C -1.696887 8.983556 19.260196 0.658837 C -0.266636 5.087485 19.675224 0.592879 C -1.112890 3.865665 19.881993 0.002168 C -1.537509 3.118939 18.798392 -0.094255 C -1.480889 3.489497 21.153294 -0.084575 C 12.593901 2.014319 19.035551 -0.110079 C -2.258608 2.357309 21.389856 -0.132890 C 12.225902 1.608958 20.305362 0.052927 C 11.428813 0.362604 20.307448 0.041470 C 11.206818 -0.153214 19.034657 -0.107288 C 10.898416 -0.316894 21.405349 -0.123298 C 10.515511 -1.296817 18.807926 -0.085204 C 10.180291 -1.469941 21.186067 -0.081498 C 9.989584 -1.981206 19.900763 -0.009537 C 1.776035 14.254761 19.715445 0.588836 C -0.877452 11.584589 7.109394 0.680984 C -0.895332 11.235075 8.575249 -0.035319 C -0.321725 12.106155 9.505709 -0.101225 C -1.446591 10.038562 9.003684 -0.078146 C -0.305338 11.699099 10.835108 -0.114112 C -1.452551 9.679156 10.340233 -0.108645 C -0.868516 10.502184 11.268906 0.059397 C -0.652485 10.249131 12.700795 0.072362 C 0.056700 11.266056 13.324677 -0.099471 C -1.024959 9.137910 13.434914 -0.100689 C 0.427678 11.202803 14.640967 -0.094242 C -0.633123 9.064924 14.748224 -0.085095 C 0.104370 10.064559 15.358103 -0.034838 C 0.549841 9.889078 16.783438 0.671981 C -3.332756 12.224532 4.509588 0.678224 C -4.837525 12.245125 4.507503 -0.021092 C -5.509448 13.440501 4.549512 -0.072756 C 9.350500 11.064503 4.447617 -0.103311 C 8.021551 13.510046 4.507801 -0.110389 C 7.988759 11.142135 4.430635 -0.099815 C 7.307896 12.329315 4.451192 0.051095 C 5.826964 12.171848 4.373431 0.064881 C 4.863024 13.132255 4.373729 -0.111233 C 5.447039 10.840623 4.331719 -0.108513 C 3.551936 12.764224 4.349893 -0.092154 C 4.122542 10.446090 4.277197 -0.085439 C 3.163072 11.429680 4.321887 -0.015302 C 1.697037 11.070012 4.363301 0.660049 C 0.266737 7.173941 4.778328 0.591822 C 1.112976 5.952121 4.985097 -0.002001 C 1.537583 5.205395 3.901497 -0.091235 C 1.480972 5.575953 6.256398 -0.081887 C 2.304859 4.100775 4.138656 -0.110308 C 2.258677 4.443765 6.492961 -0.132330 C 2.672856 3.695414 5.408467 0.052428 C 3.469928 2.449060 5.410552 0.040616 C 3.691914 1.933242 4.137762 -0.109271 C 4.000318 1.769562 6.508454 -0.124533 C 4.383206 0.789639 3.911031 -0.080297 C 4.718428 0.616515 6.289171 -0.081665 C 4.909127 0.105250 5.003867 -0.009123 C -1.775815 16.341217 4.818550 0.589946 C 8.326915 1.743375 22.684397 0.680982 C 8.344795 2.092889 21.218542 -0.035319 C 7.771188 1.221809 20.288082 -0.101226 C 8.896054 3.289402 20.790107 -0.078151 C 7.754801 1.628865 18.958683 -0.114111 C 8.902014 3.648808 19.453558 -0.108650 C 8.317979 2.825780 18.524885 0.059394 C 8.101948 3.078833 17.092996 0.072361 C 7.392763 2.061908 16.469114 -0.099473 C 8.474422 4.190054 16.358877 -0.100694 C 7.021785 2.125161 15.152824 -0.094245 C 8.082586 4.263040 15.045567 -0.085099 C 7.345093 3.263405 14.435688 -0.034835 C 6.899622 3.438886 13.010353 0.672003 C 10.782219 1.103432 25.284203 0.678240 C 12.286988 1.082839 25.286288 -0.021095 C 12.958911 -0.112537 25.244279 -0.072759 C -1.901037 2.263461 25.346174 -0.103312 C -0.572088 -0.182082 25.285990 -0.110392 C -0.539296 2.185829 25.363156 -0.099817 C 0.141567 0.998649 25.342599 0.051096 C 1.622499 1.156116 25.420360 0.064878 C 2.586439 0.195709 25.420062 -0.111237 C 2.002424 2.487341 25.462072 -0.108516 C 3.897527 0.563740 25.443898 -0.092158 C 3.326921 2.881874 25.516594 -0.085444 C 4.286391 1.898284 25.471904 -0.015290 C 5.752426 2.257952 25.430490 0.660005 C 7.182726 6.154023 25.015463 0.591820 C 6.336487 7.375843 24.808694 -0.001993 C 5.911880 8.122569 25.892294 -0.091234 C 5.968491 7.752011 23.537393 -0.081886 C 5.144604 9.227189 25.655135 -0.110307 C 5.190786 8.884199 23.300830 -0.132330 C 4.776607 9.632550 24.385324 0.052421 C 3.979535 10.878904 24.383239 0.040624 C 3.757549 11.394722 25.656029 -0.109271 C 3.449145 11.558402 23.285337 -0.124532 C 3.066257 12.538325 25.882760 -0.080292 C 2.731035 12.711449 23.504620 -0.081653 C 2.540336 13.222714 24.789924 -0.009139 C 9.225278 -3.013253 24.975241 0.589932 C 6.571848 3.829831 7.787501 0.684630 C 6.553971 4.179345 6.321647 -0.035567 C 7.127564 3.308265 5.391186 -0.102290 C 6.002726 5.375858 5.893212 -0.075392 C 7.143954 3.715321 4.061788 -0.111957 C 5.996768 5.735264 4.556662 -0.110203 C 6.580791 4.912236 3.627990 0.060328 C 6.796822 5.165289 2.196100 0.069084 C 7.505993 4.148364 1.572218 -0.098738 C 6.424361 6.276510 1.461981 -0.097607 C 7.876970 4.211617 0.255929 -0.092559 C 6.816196 6.349496 0.148671 -0.087460 C 7.553675 1.176949 29.332583 -0.034457 C 7.999146 1.352430 27.907248 0.670421 C 4.116541 3.189888 10.387307 0.676552 C 2.611772 3.169295 10.389393 -0.021542 C 1.939833 1.973919 10.347384 -0.073057 C 1.901112 4.349917 10.449278 -0.104631 C 0.572132 1.904374 10.389095 -0.110144 C 0.539370 4.272285 10.466261 -0.099824 C -0.141508 3.085105 10.445703 0.051443 C -1.622438 3.242572 10.523465 0.061484 C 12.312310 2.282165 10.523167 -0.108183 C -2.002346 4.573797 10.565176 -0.108324 C 11.001227 2.650196 10.547002 -0.090786 C 11.571862 4.968330 10.619699 -0.086379 C 10.612379 3.984740 10.575008 -0.016927 C 9.146350 4.344408 10.533595 0.658816 C 7.716099 8.240479 10.118567 0.592876 C 8.562353 9.462299 9.911798 0.002177 C 8.986972 10.209025 10.995399 -0.094253 C 8.930352 9.838467 8.640497 -0.084574 C -5.144438 11.313645 10.758240 -0.110078 C -5.190629 10.970655 8.403935 -0.132890 C -4.776439 11.719006 9.488429 0.052921 C -3.979350 12.965360 9.486343 0.041478 C -3.757355 13.481178 10.759134 -0.107287 C -3.448953 13.644858 8.388442 -0.123295 C -3.066048 14.624781 10.985865 -0.085202 C -2.730828 14.797905 8.607724 -0.081484 C -2.540121 15.309170 9.893028 -0.009561 C 5.673428 -0.926797 10.078346 0.588825 S -0.468919 10.451064 27.065574 0.994643 S 8.051176 7.695998 19.309058 0.976983 S 11.967403 0.885768 17.816687 0.996793 S 0.469103 12.537520 12.168678 0.991631 S 6.847659 9.782454 4.412163 0.974336 S 2.931341 2.972224 2.919792 0.993447 S 6.980360 0.790444 17.625113 0.991631 S 0.601804 3.545510 25.381628 0.974340 S 4.518122 10.355740 26.873999 0.993446 S 7.918382 2.876900 2.728217 0.994643 S -0.601713 5.631966 10.484733 0.976987 S -4.517940 12.442196 11.977104 0.996792 O 0.692878 10.681240 21.691072 -0.648871 O 1.044473 8.530592 21.232247 -0.692796 O 0.192293 11.687905 27.376323 -0.510750 O -1.883104 10.509317 26.862082 -0.524909 O -0.908734 13.009192 2.513404 -0.666795 O -0.528832 10.815577 2.331364 -0.666332 O 2.747410 11.193955 19.729746 -0.616511 O 2.783153 9.076332 19.070112 -0.719535 O 8.048341 6.990039 20.575890 -0.502604 O 7.899352 6.926968 18.117306 -0.507733 O -0.882219 9.926239 19.369539 -0.755592 O -1.378062 7.785051 19.195544 -0.574646 O 0.093913 5.374031 18.491516 -0.672273 O 0.052201 5.786404 20.657823 -0.618058 O 13.031910 0.189763 17.173141 -0.512868 O 10.978877 1.520835 16.986036 -0.522867 O 1.714946 13.721231 18.579110 -0.616095 O 1.226270 13.731606 20.719198 -0.656786 O -0.692701 12.767696 6.794176 -0.647100 O -1.044325 10.617048 6.335352 -0.690842 O -0.192093 13.774361 12.479427 -0.509310 O 1.883288 12.595773 11.965186 -0.523105 O 0.908907 10.922736 17.410300 -0.666496 O 0.528976 8.729121 17.228260 -0.667563 O -2.747230 13.280411 4.832851 -0.616668 O -2.783001 11.162788 4.173216 -0.721369 O 6.850486 9.076495 5.678995 -0.501827 O 6.999470 9.013424 3.220411 -0.506841 O 0.882383 12.012695 4.472644 -0.758361 O 1.378197 9.871507 4.298648 -0.574846 O -0.093810 7.460487 3.594621 -0.672221 O -0.052089 7.872860 5.760927 -0.616102 O 1.866824 2.276219 2.276246 -0.511726 O 3.919873 3.607291 2.089141 -0.521059 O -1.714735 15.807687 3.682215 -0.616810 O -1.226056 15.818062 5.822303 -0.658536 O 8.142164 0.560268 22.999615 -0.647071 O 8.493788 2.710916 23.458439 -0.690839 O 7.641556 -0.446397 17.314364 -0.509308 O 5.566175 0.732191 17.828605 -0.523109 O 6.540556 2.405228 12.383491 -0.666587 O 6.920487 4.598843 12.565531 -0.667559 O 10.196693 0.047553 24.960940 -0.616696 O 10.232464 2.165176 25.620575 -0.721357 O 0.598977 4.251469 24.114796 -0.501834 O 0.449993 4.314540 26.573380 -0.506850 O 6.567080 1.315269 25.321147 -0.758277 O 6.071266 3.456457 25.495143 -0.574865 O 7.543273 5.867477 26.199170 -0.672221 O 7.501552 5.455104 24.032864 -0.616099 O 5.582639 11.051745 27.517545 -0.511722 O 3.529590 9.720673 27.704650 -0.521058 O 9.164198 -2.479723 26.111576 -0.616779 O 8.675519 -2.490098 23.971488 -0.658498 O 6.756585 2.646724 8.102719 -0.648878 O 6.404990 4.797372 8.561544 -0.692793 O 7.257170 1.640059 2.417468 -0.510747 O 9.332567 2.818647 2.931709 -0.524913 O 8.358197 0.318772 27.280387 -0.666806 O 7.978295 2.512387 27.462427 -0.666331 O 4.702053 2.134009 10.064045 -0.616559 O 4.666310 4.251632 10.723679 -0.719524 O -0.598878 6.337925 9.217901 -0.502611 O -0.449889 6.400996 11.676485 -0.507742 O 8.331682 3.401725 10.424252 -0.755570 O 8.827525 5.542913 10.598247 -0.574663 O 7.355550 7.953933 11.302275 -0.672274 O 7.397262 7.541560 9.135968 -0.618056 O -5.582447 13.138201 12.620650 -0.512863 O -3.529414 11.807129 12.807755 -0.522866 O 5.734517 -0.393267 11.214681 -0.616006 O 6.223193 -0.403642 9.074593 -0.656779 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 1.053776 7.513251 19.168133 2.032818 135.791356 0.29918363E+04 0.10216181E+06 17.999576 15.118117 1.593530 2.236164 0.997800 78.753397 191.137169 0.626133 0.286476 -1.303046 0.025480 0.003278 -0.006663 0.026540 -0.149944 -0.004638 0.034905 0.244740 0.167893 -0.224643 0.055769 0.168873 21.792059 22.022416 7.183768 0.771169 24.461737 -1.846795 18.892025 -0.000007 2 Gd 0.477150 11.755223 19.570945 2.009293 145.968853 0.31096966E+04 0.10720801E+06 18.924330 15.403986 1.594373 2.230147 0.997932 79.459690 193.723652 0.620894 0.286141 -1.303538 -0.002399 -0.011032 0.000987 0.011333 -0.108995 0.006557 -0.016543 0.227566 0.007617 -0.159862 0.002594 0.157268 24.458401 24.222725 10.012574 3.879879 29.384163 1.935142 19.768316 0.000011 3 Gd -1.053645 9.599707 4.271238 2.032252 135.628427 0.29878603E+04 0.10198841E+06 17.980844 15.104440 1.599750 2.238081 0.997695 78.746978 191.063653 0.626665 0.286339 -1.303250 -0.023666 0.002890 -0.008332 0.025256 0.149960 0.004454 0.035374 0.244885 0.162045 -0.223866 0.054032 0.169834 21.766192 21.995494 -7.171469 -0.771859 24.430722 -1.843060 18.872361 -0.000007 4 Gd -0.476963 13.841679 4.674050 2.010645 145.828257 0.31054453E+04 0.10702611E+06 18.915089 15.395390 1.579846 2.226840 0.997902 79.401748 193.557956 0.620943 0.286213 -1.303440 0.002001 -0.012523 0.000211 0.012684 0.107624 -0.004924 -0.017131 0.224286 0.006622 -0.157774 0.002656 0.155117 24.447722 24.212381 -10.012947 -3.877903 29.376055 1.936482 19.754731 0.000011 5 Gd 8.503108 3.728257 25.522553 2.032256 135.630155 0.29878858E+04 0.10198952E+06 17.981026 15.104522 1.599696 2.238065 0.997695 78.747032 191.064119 0.626662 0.286339 -1.303249 0.023652 -0.002906 0.008330 0.025243 0.149949 0.004456 0.035373 0.244838 0.162017 -0.223838 0.054021 0.169817 21.766527 21.995966 -7.171619 -0.771900 24.430951 -1.843136 18.872664 -0.000007 6 Gd 7.926426 -0.514065 25.119741 2.010612 145.845337 0.31058788E+04 0.10704524E+06 18.916995 15.396830 1.578905 2.226570 0.997896 79.404264 193.570533 0.620889 0.286226 -1.303419 -0.001943 0.012372 -0.000205 0.012525 0.107659 -0.004982 -0.017006 0.224597 0.006669 -0.157893 0.002648 0.155245 24.450466 24.212469 -10.014769 -3.877902 29.384415 1.937676 19.754513 0.000011 7 Gd 6.395687 5.814713 10.625658 2.032825 135.792447 0.29918469E+04 0.10216227E+06 17.999697 15.118156 1.593502 2.236159 0.997800 78.753291 191.137060 0.626131 0.286477 -1.303046 -0.025464 -0.003298 0.006659 0.026526 -0.149937 -0.004641 0.034905 0.244689 0.167850 -0.224614 0.055754 0.168860 21.792303 22.022799 7.183864 0.771206 24.461847 -1.846894 18.892264 -0.000007 8 Gd 6.972313 1.572391 10.222846 2.009355 145.939212 0.31089185E+04 0.10717397E+06 18.921476 15.401720 1.595604 2.230505 0.997932 79.455061 193.702785 0.620963 0.286128 -1.303559 0.002338 0.011094 -0.000984 0.011380 -0.109120 0.006554 -0.016335 0.227716 0.008224 -0.160071 0.002775 0.157296 24.454732 24.216741 10.011469 3.878746 29.384416 1.935886 19.763038 0.000011 9 H -0.034175 10.839901 24.141909 0.131952 1.193517 0.91568095E+01 0.92659738E+02 1.855558 1.772591 -0.910225 2.463672 0.998749 3.386565 9.517128 0.470387 1.286779 -0.710414 -0.015464 0.037974 -0.010843 0.042412 -0.012005 0.001429 -0.002231 -0.017334 -0.010449 -0.013072 -0.003817 0.016889 1.889469 1.616106 -0.251238 0.067526 2.257639 -0.290031 1.794661 0.000004 10 H 1.822180 7.377154 23.274910 0.120151 1.153316 0.86554642E+01 0.86391229E+02 1.807578 1.715789 -0.885496 2.466563 0.998959 3.420183 9.556271 0.481126 1.275465 -0.711745 0.011270 -0.029286 -0.025796 0.040622 -0.011657 -0.003864 0.004633 -0.014808 0.000485 -0.013994 -0.001961 0.015955 1.849835 1.587619 -0.183952 -0.203224 1.864608 0.335649 2.097277 -0.000001 11 H 1.850485 6.795506 25.503485 0.118446 1.040692 0.74577376E+01 0.72024545E+02 1.705564 1.604806 -0.867861 2.470696 0.998982 3.421426 9.536415 0.489737 1.294999 -0.706007 0.016002 -0.030996 0.009211 0.036078 -0.014893 -0.001113 -0.001431 -0.007446 0.019827 -0.018777 0.006694 0.012083 1.750885 1.487928 -0.283455 0.054451 2.180869 -0.222352 1.583856 -0.000001 12 H 1.528673 6.372823 27.946576 0.126333 1.091662 0.76928423E+01 0.73961073E+02 1.685391 1.573277 -0.861481 2.480647 0.999205 3.225121 8.616781 0.528001 1.206576 -0.727470 0.019330 -0.028897 -0.012858 0.037068 -0.012453 -0.006339 -0.005832 -0.008827 0.006999 -0.017978 0.005762 0.012217 1.734180 1.541078 -0.326962 -0.234031 1.899704 0.302833 1.761757 -0.000002 13 H -0.883402 13.994254 0.145990 0.140264 1.076764 0.77250122E+01 0.74496273E+02 1.693754 1.596254 -0.842244 2.504239 0.999451 3.156882 8.502475 0.513493 1.236905 -0.721529 -0.020426 0.033831 0.018647 0.043697 -0.009996 -0.006925 0.003143 -0.013086 -0.014522 -0.012751 -0.003433 0.016184 1.739944 1.542823 -0.322455 -0.289336 1.820954 0.273678 1.856054 0.000002 14 H 0.873131 10.402700 0.348587 0.121146 1.079537 0.76425781E+01 0.72930544E+02 1.638647 1.540576 -0.839068 2.487498 0.999476 3.151967 8.231454 0.551161 1.164549 -0.738243 0.011334 -0.034341 0.018951 0.040828 -0.012972 -0.000572 -0.004019 -0.018735 -0.001413 -0.016123 -0.000754 0.016877 1.692857 1.358743 -0.185252 0.067401 1.814597 -0.412291 1.905230 -0.000003 15 H 5.022448 12.143739 19.505995 0.128315 0.995372 0.68242003E+01 0.63583297E+02 1.576526 1.473261 -0.790788 2.516337 0.999798 3.104882 8.128649 0.551158 1.192721 -0.730609 -0.020388 0.037042 0.001148 0.042298 -0.003377 0.000821 0.001858 -0.015474 -0.039455 -0.013370 -0.001745 0.015114 1.643385 1.738455 -0.432166 -0.062535 1.940589 0.045691 1.251113 0.000000 16 H 5.113304 8.155745 19.315315 0.126770 1.204813 0.91481446E+01 0.92039534E+02 1.820070 1.733423 -1.036998 2.397328 0.997727 3.380807 9.303915 0.494262 1.231707 -0.722210 -0.015160 -0.034168 -0.002921 0.037494 0.002186 -0.001090 -0.000624 -0.020162 -0.023358 -0.008347 -0.005886 0.014233 1.841512 1.968269 0.319436 -0.007029 2.087537 0.038055 1.468730 -0.000002 17 H 7.313868 12.244597 19.410655 0.126611 1.031585 0.71813204E+01 0.66868750E+02 1.532862 1.451444 -0.751162 2.531727 0.999790 2.994185 7.501288 0.597943 1.100088 -0.755568 0.013998 0.035271 -0.001617 0.037982 0.000229 -0.001468 -0.000012 -0.008380 -0.057233 -0.019166 0.005431 0.013735 1.549099 1.580625 0.269881 -0.030940 1.867094 -0.004689 1.199577 0.000001 18 H -5.096751 11.946690 19.288500 0.124057 1.041703 0.72693438E+01 0.67879402E+02 1.541736 1.459202 -0.744108 2.532587 0.999819 3.008338 7.541765 0.597168 1.098416 -0.756027 -0.006646 0.036153 -0.001214 0.036779 0.001276 -0.000486 -0.000537 -0.007769 -0.055916 -0.018657 0.005237 0.013420 1.555220 1.490550 -0.183545 -0.019834 1.968842 0.011634 1.206268 0.000004 19 H -2.897707 11.339584 19.249768 0.094893 1.251308 0.90172056E+01 0.89629264E+02 1.789380 1.656121 -1.044807 2.360161 0.998145 3.459330 9.202913 0.540238 1.140626 -0.742510 0.016517 0.027684 -0.003229 0.032398 0.002131 -0.001911 -0.001499 -0.023719 -0.038939 -0.013463 -0.005164 0.018627 1.882769 2.353957 0.518236 0.002677 1.910353 -0.004469 1.383997 0.000004 20 H -3.889985 7.460002 19.109738 0.140555 0.989935 0.70221508E+01 0.66203650E+02 1.599520 1.519414 -0.858185 2.493962 0.999439 3.145680 8.410716 0.526964 1.232859 -0.721233 0.011358 -0.040142 -0.003881 0.041898 -0.000978 0.000007 0.002697 -0.019983 -0.025363 -0.008775 -0.005806 0.014581 1.625425 1.558380 -0.156888 -0.018052 2.071296 0.045395 1.246599 -0.000002 21 H -1.306578 3.362036 17.929903 0.138785 1.140901 0.83609827E+01 0.82021069E+02 1.743371 1.648674 -0.875494 2.486177 0.999235 3.194327 8.602092 0.512147 1.219111 -0.726079 0.011804 0.011269 -0.039003 0.042279 0.002785 -0.002942 -0.001651 -0.003184 0.041828 -0.010308 -0.004215 0.014523 1.771342 1.523348 0.203496 -0.232212 1.626071 -0.228259 2.164606 -0.000004 22 H -1.200790 4.006602 21.874601 0.121992 1.166993 0.84983167E+01 0.84260699E+02 1.795062 1.677059 -1.111060 2.360121 0.996607 3.463676 9.580766 0.497758 1.241067 -0.718109 0.012786 0.024986 0.030040 0.041112 0.006817 -0.002959 0.005832 -0.007906 0.023895 -0.013322 0.002263 0.011059 1.853451 1.610621 0.332494 0.321459 1.845281 0.357657 2.104452 -0.000001 23 H 12.404691 2.112096 22.255962 0.114226 0.968477 0.68621071E+01 0.65256962E+02 1.652125 1.558895 -0.948817 2.428559 0.998193 3.502036 9.857535 0.484986 1.328028 -0.697817 -0.008834 -0.008229 0.030623 0.032917 0.010845 -0.004216 0.002317 -0.007112 0.015455 -0.015114 0.006150 0.008964 1.685695 1.427700 0.151812 -0.125989 1.456294 -0.236398 2.173091 -0.000000 24 H 11.026548 0.003322 22.267879 0.114558 0.961501 0.68165887E+01 0.64999091E+02 1.671756 1.574775 -0.994038 2.411187 0.997131 3.573816 10.217630 0.470830 1.364273 -0.690120 0.000631 0.010851 0.035492 0.037119 0.009410 -0.001683 0.001876 -0.013793 0.019651 -0.015196 0.006393 0.008803 1.723378 1.410706 0.110935 0.116450 1.571243 0.279848 2.188186 0.000000 25 H 10.396319 -1.616883 17.941821 0.144224 1.164268 0.86637333E+01 0.86265944E+02 1.814311 1.716043 -0.897051 2.483131 0.998927 3.249728 8.991074 0.482602 1.274625 -0.713748 -0.007633 -0.014481 -0.041558 0.044666 0.004093 -0.000203 0.005393 -0.002719 0.050059 -0.013053 -0.004821 0.017874 1.848684 1.498612 0.129329 0.131716 1.814402 0.298996 2.233039 0.000002 26 H 9.813781 -1.921119 21.913333 0.125614 0.951740 0.65039792E+01 0.61630303E+02 1.693767 1.559947 -1.221991 2.309169 0.994996 3.653582 10.600400 0.460701 1.403045 -0.681569 -0.017857 -0.017154 0.031129 0.039777 0.005538 0.000769 -0.001029 -0.005029 0.017860 -0.009155 0.003039 0.006116 1.792171 1.429417 0.250298 -0.257915 1.914959 -0.423308 2.032138 0.000001 27 H 0.034359 12.926357 9.245013 0.131730 1.197092 0.91898819E+01 0.93075898E+02 1.858936 1.775479 -0.914191 2.461239 0.998671 3.391406 9.534117 0.470139 1.286329 -0.710494 0.015364 0.038168 -0.011255 0.042656 0.011807 -0.001258 -0.002047 -0.017072 -0.011374 -0.012678 -0.004067 0.016745 1.893037 1.618662 0.252239 -0.067835 2.262675 -0.291220 1.797773 0.000004 28 H -1.822042 9.463610 8.378014 0.121364 1.150244 0.86319529E+01 0.86138644E+02 1.808388 1.716694 -0.893486 2.464433 0.998887 3.416355 9.559311 0.479412 1.280290 -0.710738 -0.011552 -0.028717 -0.025452 0.040074 0.011567 0.003689 0.004818 -0.014669 0.000583 -0.013858 -0.002037 0.015896 1.850637 1.588374 0.183864 0.203049 1.865470 0.335356 2.098066 -0.000001 29 H -1.850352 8.881962 10.606590 0.119643 1.039032 0.74439594E+01 0.71882121E+02 1.706244 1.605250 -0.885130 2.464116 0.998780 3.419662 9.541223 0.488626 1.298113 -0.705349 -0.016399 -0.030494 0.009097 0.035799 0.014866 0.001251 -0.001630 -0.007801 0.019835 -0.018830 0.006715 0.012115 1.751659 1.488402 0.283936 -0.054639 2.182296 -0.222785 1.584281 -0.000001 30 H -1.528540 8.459279 13.049680 0.126331 1.091113 0.76887337E+01 0.73900425E+02 1.683536 1.571859 -0.862847 2.479837 0.999245 3.224752 8.610271 0.528823 1.205046 -0.727812 -0.018978 -0.029207 -0.012506 0.037008 0.012363 0.005988 -0.005628 -0.007812 0.006816 -0.017476 0.005507 0.011970 1.732104 1.539395 0.326073 0.233353 1.897208 0.301929 1.759709 -0.000002 31 H 0.883583 11.907798 15.042885 0.141539 1.069423 0.76616894E+01 0.73741476E+02 1.686954 1.590450 -0.836843 2.506417 0.999474 3.146577 8.469352 0.514010 1.238075 -0.721283 0.020588 0.033172 0.018678 0.043280 0.009935 0.007385 0.003174 -0.013237 -0.014542 -0.013164 -0.003153 0.016317 1.732701 1.536974 0.320047 0.287185 1.813060 0.271509 1.848069 0.000002 32 H -0.872996 8.316244 15.245483 0.120626 1.084355 0.76823084E+01 0.73397231E+02 1.642614 1.543811 -0.840516 2.486011 0.999480 3.158298 8.250144 0.551049 1.163397 -0.738501 -0.010772 -0.034494 0.018700 0.040688 0.013269 0.000071 -0.004183 -0.018591 -0.001167 -0.016264 -0.000907 0.017171 1.697158 1.361354 0.186214 -0.068012 1.819799 -0.414687 1.910320 -0.000003 33 H -5.022256 14.230195 4.609099 0.127663 0.999126 0.68548117E+01 0.63926284E+02 1.578575 1.475035 -0.788509 2.516437 0.999816 3.111668 8.144382 0.551800 1.190256 -0.731144 0.019937 0.037231 0.000965 0.042244 0.003834 -0.000347 0.001784 -0.015337 -0.040458 -0.013628 -0.001783 0.015411 1.645603 1.740861 0.433086 0.062671 1.943453 0.045777 1.252496 0.000000 34 H 9.785536 10.242201 4.418419 0.126760 1.203917 0.91357765E+01 0.91850322E+02 1.815893 1.729615 -1.024657 2.402461 0.997925 3.379377 9.285571 0.496119 1.227962 -0.723025 0.015340 -0.034083 -0.002548 0.037463 -0.002183 0.000963 -0.000367 -0.020364 -0.023207 -0.008243 -0.006048 0.014291 1.837184 1.963153 -0.318500 0.007001 2.082664 0.037935 1.465735 -0.000002 35 H 7.585025 14.331053 4.513759 0.126931 1.030785 0.71738416E+01 0.66778258E+02 1.531701 1.450373 -0.749428 2.531741 0.999802 2.992760 7.495281 0.598389 1.099611 -0.755689 -0.014404 0.035240 -0.001770 0.038111 -0.000076 0.001508 0.000397 -0.008195 -0.056566 -0.018954 0.005423 0.013531 1.547917 1.579301 -0.269719 0.030895 1.865677 -0.004692 1.198771 0.000001 36 H 5.096940 14.033146 4.391605 0.124783 1.035618 0.72159356E+01 0.67236811E+02 1.533186 1.451767 -0.743629 2.532082 0.999824 3.002678 7.512315 0.600149 1.095299 -0.756787 0.006888 0.036451 -0.001267 0.037118 -0.001314 0.000764 -0.000559 -0.007213 -0.054915 -0.018338 0.005332 0.013006 1.546446 1.482669 0.181598 0.019658 1.955715 0.011520 1.200953 0.000004 37 H 2.897888 13.426040 4.352873 0.095600 1.241773 0.89316205E+01 0.88542816E+02 1.778118 1.646540 -1.029225 2.367064 0.998236 3.446926 9.149513 0.542797 1.138270 -0.743099 -0.016415 0.028075 -0.003858 0.032750 -0.001982 0.001983 -0.001134 -0.022868 -0.037660 -0.013064 -0.004873 0.017937 1.870342 2.336419 -0.512806 -0.002667 1.897790 -0.004417 1.376817 0.000004 38 H 3.890116 9.546458 4.212842 0.138745 0.992841 0.70447340E+01 0.66434983E+02 1.598625 1.518656 -0.850432 2.496271 0.999501 3.150934 8.411485 0.529040 1.227681 -0.722372 -0.011678 -0.040586 -0.004220 0.042443 0.001129 0.000140 0.002433 -0.021137 -0.026005 -0.008917 -0.006295 0.015212 1.624465 1.557553 0.156755 0.018021 2.069792 0.045350 1.246049 -0.000002 39 H 1.306654 5.448492 3.033008 0.137508 1.153480 0.84749895E+01 0.83440170E+02 1.758196 1.661473 -0.888782 2.479787 0.999074 3.209164 8.664009 0.509321 1.221458 -0.725567 -0.011409 0.011465 -0.039212 0.042417 -0.002786 0.003157 -0.001465 -0.003426 0.042440 -0.010521 -0.004220 0.014741 1.786830 1.535003 -0.206572 0.235888 1.639243 -0.231949 2.186244 -0.000004 40 H 1.200881 6.093058 6.977706 0.123289 1.166617 0.84969513E+01 0.84269009E+02 1.797123 1.678827 -1.120090 2.356988 0.996552 3.462350 9.587714 0.496502 1.243885 -0.717487 -0.012992 0.023951 0.029891 0.040447 -0.006714 0.002742 0.006253 -0.008300 0.023493 -0.013279 0.001879 0.011400 1.855667 1.612326 -0.333079 -0.322088 1.847378 0.358365 2.107297 -0.000001 41 H 2.494076 4.198552 7.359066 0.112490 0.972782 0.68953678E+01 0.65611496E+02 1.652428 1.559059 -0.934927 2.433068 0.998295 3.505580 9.850227 0.486950 1.321902 -0.699061 0.008512 -0.009116 0.031621 0.033992 -0.010819 0.004319 0.002801 -0.006842 0.015966 -0.015290 0.006565 0.008724 1.686049 1.427820 -0.151826 0.126149 1.456389 -0.236603 2.173938 -0.000000 42 H 3.872192 2.089778 7.370984 0.116532 0.954616 0.67574690E+01 0.64294946E+02 1.663974 1.568161 -0.987315 2.415338 0.997228 3.559008 10.164074 0.471721 1.364673 -0.690072 -0.000496 0.010814 0.034912 0.036552 -0.009336 0.001156 0.001889 -0.012882 0.019252 -0.014722 0.005992 0.008731 1.715045 1.405161 -0.110135 -0.115425 1.564432 0.277292 2.175541 0.000000 43 H 4.502393 0.469573 3.044925 0.142005 1.169541 0.87109670E+01 0.86856257E+02 1.820410 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9.271505 3.864354 21.415777 0.121361 1.150267 0.86321690E+01 0.86141367E+02 1.808413 1.716717 -0.893511 2.464418 0.998887 3.416398 9.559473 0.479408 1.280291 -0.710738 0.011552 0.028716 0.025452 0.040073 0.011567 0.003689 0.004818 -0.014670 0.000581 -0.013858 -0.002038 0.015896 1.850663 1.588395 0.183868 0.203053 1.865496 0.335363 2.098098 -0.000001 47 H 9.299815 4.446002 19.187201 0.119639 1.039045 0.74440762E+01 0.71883521E+02 1.706256 1.605261 -0.885134 2.464110 0.998780 3.419690 9.541315 0.488625 1.298111 -0.705350 0.016399 0.030494 -0.009097 0.035799 0.014866 0.001251 -0.001630 -0.007802 0.019836 -0.018830 0.006716 0.012115 1.751672 1.488412 0.283938 -0.054639 2.182312 -0.222787 1.584292 -0.000001 48 H 8.978003 4.868685 16.744111 0.126328 1.091126 0.76888514E+01 0.73901846E+02 1.683550 1.571871 -0.862851 2.479832 0.999245 3.224778 8.610360 0.528821 1.205046 -0.727811 0.018978 0.029206 0.012506 0.037007 0.012363 0.005988 -0.005628 -0.007813 0.006817 -0.017476 0.005507 0.011969 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6.724129 0.646818 2.236216 0.998525 28.150625 72.641434 0.752289 0.347609 -1.150135 -0.068400 -0.060132 0.032874 0.096825 -0.074216 0.023286 0.039553 -0.019824 0.140621 -0.110477 0.040855 0.069622 9.652642 5.969289 2.075073 1.428175 12.544199 3.718509 10.444438 0.000006 332 O 6.223193 -0.403642 9.074593 -0.656779 36.780036 0.54391055E+03 0.13129021E+05 8.813690 7.206805 0.429365 2.166007 0.996211 28.908591 76.441942 0.708618 0.358088 -1.138356 -0.074533 -0.073152 -0.047707 0.114814 -0.036990 -0.025639 -0.057916 -0.000738 0.072947 -0.083089 0.016136 0.066953 10.537682 7.240862 3.267890 -1.285435 13.925392 -2.735739 10.446794 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000002 The total net atomic charge of the unit cell is 0.000006 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= 661572 The rms potential error without charges in kcal/mol is= 9.97583 The rms potential error with partial charges in kcal/mol is= 1.76620 The RRMSE value at monopole order= 0.17705 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.77186 The RRMSE value at monopole order with cloud penetration is= 0.17762 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47485 The RRMSE value at dipole order= 0.04760 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46426 The RRMSE value at dipole order with cloud penetration= 0.04654 ****************************************************** 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.