68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.517500 0.000000 0.000000 }, { 0.000000 9.505400 0.000000 }, { 0.000000 0.000000 17.087800 }] Yb 4.888125 7.421816 10.609473 1.310628 Yb 1.629375 6.836284 2.065573 1.310647 Yb 1.629375 2.083584 6.478327 1.310628 Yb 4.888125 2.669116 15.022227 1.310635 H 4.888125 2.161528 11.142954 0.128238 H 1.629375 2.591172 2.599054 0.128240 H 1.629375 7.343872 5.944846 0.128240 H 4.888125 6.914228 14.488746 0.128240 C 4.888125 5.991254 7.721977 0.535570 C 4.888125 4.770760 8.625921 0.028812 C 4.888125 3.415290 8.267078 0.057098 C 4.888125 2.924812 6.835120 0.608981 C 4.888125 2.815499 10.481657 0.074637 C 4.888125 4.143404 10.845627 0.098660 C 4.888125 4.653844 12.253661 0.607823 C 1.629375 8.266846 16.265877 0.535536 C 1.629375 -0.018060 0.082021 0.028820 C 1.629375 1.337410 16.810978 0.057085 C 1.629375 1.827888 15.379020 0.609005 C 1.629375 1.937201 1.937757 0.074632 C 1.629375 0.609296 2.301727 0.098650 C 1.629375 0.098856 3.709761 0.607820 C 1.629375 3.514146 9.365823 0.535535 C 1.629375 4.734640 8.461879 0.028824 C 1.629375 6.090110 8.820722 0.057093 C 1.629375 6.580588 10.252680 0.608992 C 1.629375 6.689901 6.606143 0.074645 C 1.629375 5.361996 6.242173 0.098655 C 1.629375 4.851556 4.834139 0.607823 C 4.888125 1.238554 0.821923 0.535512 C 4.888125 0.018060 17.005779 0.028817 C 4.888125 8.167990 0.276822 0.057085 C 4.888125 7.677512 1.708780 0.609000 C 4.888125 7.568199 15.150043 0.074641 C 4.888125 8.896104 14.786073 0.098653 C 4.888125 9.406544 13.378039 0.607821 N 4.888125 5.089191 9.924594 -0.241604 N 4.888125 2.441937 9.186401 -0.158117 N 1.629375 9.168909 1.380694 -0.241607 N 1.629375 2.310763 0.642501 -0.158132 N 1.629375 4.416209 7.163206 -0.241603 N 1.629375 7.063463 7.901399 -0.158128 N 4.888125 0.336491 15.707106 -0.241604 N 4.888125 7.194637 16.445299 -0.158130 O 5.992841 2.748962 6.280108 -0.518321 O 0.524659 2.003738 14.824008 -0.518331 O 2.734091 6.756438 10.807692 -0.518321 O 3.783409 7.501662 2.263792 -0.518329 O 0.524659 6.756438 10.807692 -0.518321 O 5.992841 7.501662 2.263792 -0.518328 O 3.783409 2.748962 6.280108 -0.518321 O 2.734091 2.003738 14.824008 -0.518330 O 4.888125 7.108138 8.343973 -0.599427 O 4.888125 5.828711 6.505496 -0.376355 O 4.888125 3.824973 13.169567 -0.531542 O 4.888125 5.888595 12.395490 -0.506795 O 1.629375 7.149962 16.887873 -0.599429 O 1.629375 8.429389 15.049396 -0.376296 O 1.629375 0.927727 4.625667 -0.531539 O 1.629375 8.369505 3.851590 -0.506803 O 1.629375 2.397262 8.743827 -0.599415 O 1.629375 3.676689 10.582304 -0.376287 O 1.629375 5.680427 3.918233 -0.531543 O 1.629375 3.616805 4.692310 -0.506800 O 4.888125 2.355438 0.199927 -0.599403 O 4.888125 1.076011 2.038404 -0.376222 O 4.888125 8.577673 12.462133 -0.531533 O 4.888125 1.135895 13.236210 -0.506803 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 Yb 4.888125 7.421816 10.609473 1.310628 178.845600 0.40999925E+04 0.15274733E+06 22.748105 18.962959 0.243192 1.835751 0.999560 79.327981 206.668669 0.499868 0.328897 -1.248356 -0.000000 0.101752 0.016131 0.103022 0.000000 -0.000000 -0.187903 -0.018913 -0.167740 -0.202861 0.018500 0.184361 25.929067 25.883592 0.000000 0.000000 25.962245 9.230726 25.941364 0.015606 2 Yb 1.629375 6.836284 2.065573 1.310647 178.842850 0.40999177E+04 0.15274388E+06 22.747935 18.962831 0.243077 1.835726 0.999560 79.327144 206.666202 0.499868 0.328899 -1.248354 0.000000 -0.101724 0.016099 0.102990 0.000000 -0.000000 0.187879 -0.018927 -0.167625 -0.202818 0.018474 0.184344 25.928859 25.883398 0.000000 -0.000000 25.962029 -9.230556 25.941150 0.015584 3 Yb 1.629375 2.083584 6.478327 1.310628 178.845857 0.40999923E+04 0.15274738E+06 22.748195 18.963006 0.243116 1.835732 0.999560 79.327690 206.668228 0.499865 0.328899 -1.248354 0.000000 -0.101741 -0.016103 0.103008 0.000000 -0.000000 -0.187885 -0.018904 -0.167639 -0.202830 0.018488 0.184343 25.929210 25.884051 0.000000 -0.000000 25.962352 9.230660 25.941226 0.015579 4 Yb 4.888125 2.669116 15.022227 1.310635 178.842335 0.40999127E+04 0.15274365E+06 22.747910 18.962835 0.243061 1.835722 0.999560 79.327048 206.665965 0.499867 0.328899 -1.248353 0.000000 0.101728 -0.016106 0.102995 0.000000 -0.000000 0.187882 -0.018933 -0.167615 -0.202818 0.018469 0.184349 25.928809 25.883348 -0.000000 0.000000 25.961995 -9.230531 25.941083 0.015599 5 H 4.888125 2.161528 11.142954 0.128238 1.008503 0.67526281E+01 0.64184128E+02 1.723313 1.562943 -1.072516 2.379260 0.998045 3.506726 9.982637 0.475014 1.356578 -0.691672 0.000000 -0.029009 0.028067 0.040365 -0.000000 0.000000 0.002543 -0.005109 -0.015806 -0.005854 0.000080 0.005774 1.814267 1.323369 0.000000 -0.000000 2.024862 -0.675068 2.094569 0.003002 6 H 1.629375 2.591172 2.599054 0.128240 1.008498 0.67525892E+01 0.64183671E+02 1.723308 1.562939 -1.072528 2.379255 0.998045 3.506718 9.982610 0.475014 1.356579 -0.691672 -0.000000 0.029009 0.028067 0.040364 0.000000 0.000000 -0.002543 -0.005109 -0.015807 -0.005855 0.000080 0.005774 1.814260 1.323365 0.000000 0.000000 2.024855 0.675064 2.094561 0.002999 7 H 1.629375 7.343872 5.944846 0.128240 1.008530 0.67528565E+01 0.64187004E+02 1.723358 1.562981 -1.072573 2.379233 0.998044 3.506809 9.983011 0.475002 1.356597 -0.691668 -0.000000 0.029009 -0.028067 0.040364 -0.000000 -0.000000 0.002542 -0.005112 -0.015804 -0.005853 0.000078 0.005776 1.814316 1.323398 -0.000000 0.000000 2.024921 -0.675095 2.094630 0.003006 8 H 4.888125 6.914228 14.488746 0.128240 1.008483 0.67524657E+01 0.64182198E+02 1.723293 1.562926 -1.072506 2.379269 0.998045 3.506682 9.982482 0.475016 1.356581 -0.691672 -0.000000 -0.029010 -0.028067 0.040365 0.000000 -0.000000 -0.002542 -0.005110 -0.015806 -0.005854 0.000079 0.005775 1.814243 1.323355 -0.000000 -0.000000 2.024835 0.675055 2.094541 0.003003 9 C 4.888125 5.991254 7.721977 0.535570 20.768905 0.28454824E+03 0.61144755E+04 7.045593 6.098174 -0.398013 1.918925 0.997248 23.782918 68.885895 0.581605 0.490089 -1.005461 0.000000 0.065445 -0.016574 0.067512 0.000000 -0.000000 -0.009612 0.131535 -0.164832 -0.059335 -0.033905 0.093240 7.316243 4.742358 -0.000000 -0.000000 7.830424 -0.261855 9.375947 0.001778 10 C 4.888125 4.770760 8.625921 0.028812 29.468155 0.44047900E+03 0.10452503E+05 8.654755 7.350227 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-0.055410 0.121981 8.977892 4.195625 -0.000000 0.000000 10.544622 -1.516469 12.193430 0.007814 16 C 1.629375 8.266846 16.265877 0.535536 20.766083 0.28450027E+03 0.61131919E+04 7.045088 6.097749 -0.398178 1.918927 0.997247 23.780457 68.877514 0.581612 0.490103 -1.005453 -0.000000 -0.065434 -0.016528 0.067489 0.000000 -0.000000 0.009643 0.131327 -0.164689 -0.059305 -0.033806 0.093111 7.315722 4.742024 -0.000000 0.000000 7.829832 0.261798 9.375309 0.001758 17 C 1.629375 -0.018060 0.082021 0.028820 29.467251 0.44046503E+03 0.10452088E+05 8.654608 7.350125 -0.210088 1.938279 0.998357 28.339919 83.482789 0.561184 0.459949 -1.031828 0.000000 0.008064 0.054161 0.054758 0.000000 0.000000 -0.007522 0.100991 -0.026327 -0.047566 -0.007317 0.054883 9.300107 5.440782 -0.000000 0.000000 11.091263 0.749195 11.368275 0.030188 18 C 1.629375 1.337410 16.810978 0.057085 31.564864 0.46480280E+03 0.11170063E+05 9.038525 7.508244 -0.501521 1.847127 0.997271 28.277904 83.612140 0.560376 0.454820 -1.035544 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9.375410 0.001762 24 C 1.629375 4.734640 8.461879 0.028824 29.467064 0.44046267E+03 0.10452010E+05 8.654548 7.350088 -0.210050 1.938292 0.998358 28.339842 83.482263 0.561188 0.459946 -1.031830 -0.000000 0.008071 -0.054167 0.054765 0.000000 -0.000000 0.007521 0.101017 -0.026336 -0.047577 -0.007321 0.054898 9.300035 5.440761 0.000000 0.000000 11.091193 -0.749190 11.368151 0.030190 25 C 1.629375 6.090110 8.820722 0.057093 31.564767 0.46480209E+03 0.11170042E+05 9.038522 7.508251 -0.501501 1.847134 0.997271 28.277887 83.612076 0.560375 0.454821 -1.035544 -0.000000 0.010134 -0.047286 0.048360 -0.000000 0.000000 0.001545 0.162403 -0.117087 -0.061792 -0.038924 0.100716 9.818971 5.659463 0.000000 0.000000 9.997547 1.430550 13.799903 0.030923 26 C 1.629375 6.580588 10.252680 0.608992 24.585681 0.25136861E+03 0.52262589E+04 7.805370 5.679533 -0.200437 1.994307 0.998910 22.414205 63.446891 0.612182 0.481222 -1.012068 -0.000000 0.012968 0.075675 0.076778 -0.000000 0.000000 -0.051820 -0.172100 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26.848146 70.146815 0.710832 0.361868 -1.137175 0.060159 0.023714 -0.051966 0.082957 0.008873 0.025002 -0.038029 -0.024880 -0.100539 -0.061970 0.014646 0.047324 10.423418 17.510653 1.351006 4.323691 5.893344 1.238217 7.866257 0.072762 52 O 2.734091 2.003738 14.824008 -0.518330 38.162388 0.51832868E+03 0.12342104E+05 9.028903 7.072293 0.362524 2.184847 0.995577 26.847741 70.145064 0.710846 0.361865 -1.137179 -0.060161 -0.023726 -0.051964 0.082961 0.008881 -0.025008 0.038032 -0.024889 -0.100576 -0.061984 0.014653 0.047331 10.423065 17.509951 1.350943 -4.323526 5.893188 -1.238170 7.866055 0.072749 53 O 4.888125 7.108138 8.343973 -0.599427 32.369883 0.57631154E+03 0.14124611E+05 7.987717 7.454165 0.189783 2.091030 0.996367 28.772762 76.855948 0.691218 0.361553 -1.134751 0.000000 -0.020319 -0.052499 0.056294 0.000000 -0.000000 0.098402 0.006529 -0.074125 -0.107652 0.015619 0.092033 8.056010 6.233623 -0.000000 -0.000000 10.314280 2.063197 7.620126 0.055622 54 O 4.888125 5.828711 6.505496 -0.376355 23.469921 0.37839249E+03 0.83120052E+04 6.365181 5.978148 1.052388 2.440239 0.998911 24.552740 61.218996 0.787265 0.354178 -1.145553 0.000000 0.018837 0.019756 0.027297 0.000000 -0.000000 0.034578 0.028268 0.026462 -0.042048 0.009724 0.032324 6.438324 5.350761 -0.000000 -0.000000 4.486075 -0.072064 9.478136 0.205499 55 O 4.888125 3.824973 13.169567 -0.531542 41.648924 0.47182440E+03 0.10917034E+05 9.400605 6.604731 0.725718 2.310360 0.998240 25.976331 65.777343 0.763520 0.346706 -1.155391 -0.000000 0.025470 -0.063363 0.068291 -0.000000 0.000000 -0.030911 0.027851 -0.108131 -0.052829 0.020882 0.031947 11.652167 5.538339 -0.000000 0.000000 13.521687 -8.221870 15.896474 0.094585 56 O 4.888125 5.888595 12.395490 -0.506795 36.098133 0.51365396E+03 0.12184887E+05 8.664815 7.029029 0.228557 2.141979 0.996217 26.603341 69.037905 0.715820 0.360704 -1.139796 -0.000000 -0.017903 0.030116 0.035036 -0.000000 0.000000 0.006253 0.026463 -0.242350 -0.081144 0.027521 0.053623 9.740134 5.698560 -0.000000 0.000000 15.103438 2.062728 8.418404 0.074303 57 O 1.629375 7.149962 16.887873 -0.599429 32.368428 0.57628196E+03 0.14123732E+05 7.987640 7.454105 0.189912 2.091068 0.996368 28.771532 76.852733 0.691201 0.361566 -1.134738 0.000000 0.020346 -0.052501 0.056306 -0.000000 0.000000 -0.098402 0.006474 -0.073585 -0.107573 0.015501 0.092071 8.055931 6.233570 -0.000000 0.000000 10.314131 -2.063170 7.620090 0.055651 58 O 1.629375 8.429389 15.049396 -0.376296 23.465636 0.37830864E+03 0.83098540E+04 6.365321 5.978279 1.051796 2.440118 0.998911 24.546699 61.206430 0.787085 0.354272 -1.145456 -0.000000 -0.018837 0.019840 0.027358 0.000000 0.000000 -0.034449 0.027152 0.025467 -0.041541 0.009331 0.032209 6.438472 5.350879 -0.000000 -0.000000 4.486165 0.072069 9.478372 0.205466 59 O 1.629375 0.927727 4.625667 -0.531539 41.649360 0.47182890E+03 0.10917169E+05 9.400687 6.604776 0.725692 2.310351 0.998240 25.976378 65.777655 0.763515 0.346707 -1.155389 0.000000 -0.025468 -0.063364 0.068290 0.000000 0.000000 0.030910 0.027851 -0.108130 -0.052828 0.020881 0.031947 11.652280 5.538384 -0.000000 -0.000000 13.521860 8.221969 15.896595 0.094593 60 O 1.629375 8.369505 3.851590 -0.506803 36.099205 0.51367123E+03 0.12185398E+05 8.664967 7.029132 0.228585 2.141983 0.996217 26.603764 69.039263 0.715817 0.360703 -1.139798 0.000000 0.017908 0.030105 0.035028 0.000000 -0.000000 -0.006252 0.026464 -0.242420 -0.081167 0.027532 0.053635 9.740325 5.698644 -0.000000 -0.000000 15.103760 -2.062785 8.418570 0.074306 61 O 1.629375 2.397262 8.743827 -0.599415 32.368553 0.57628518E+03 0.14123828E+05 7.987636 7.454107 0.189900 2.091065 0.996368 28.771693 76.853153 0.691204 0.361564 -1.134740 -0.000000 0.020345 0.052497 0.056302 0.000000 -0.000000 0.098407 0.006500 -0.073670 -0.107594 0.015528 0.092065 8.055925 6.233581 0.000000 -0.000000 10.314140 2.063159 7.620056 0.055679 62 O 1.629375 3.676689 10.582304 -0.376287 23.465999 0.37831569E+03 0.83100204E+04 6.365226 5.978196 1.051927 2.440152 0.998911 24.547545 61.207928 0.787120 0.354256 -1.145473 0.000000 -0.018835 -0.019827 0.027348 0.000000 -0.000000 0.034472 0.027337 0.025632 -0.041626 0.009397 0.032230 6.438371 5.350804 0.000000 -0.000000 4.486105 -0.072064 9.478204 0.205531 63 O 1.629375 5.680427 3.918233 -0.531543 41.649550 0.47183232E+03 0.10917262E+05 9.400679 6.604775 0.725699 2.310351 0.998240 25.976566 65.778049 0.763520 0.346705 -1.155392 0.000000 -0.025472 0.063362 0.068290 0.000000 0.000000 -0.030923 0.027877 -0.108146 -0.052845 0.020882 0.031963 11.652264 5.538377 0.000000 -0.000000 13.521820 -8.221950 15.896596 0.094598 64 O 1.629375 3.616805 4.692310 -0.506800 36.098599 0.51366162E+03 0.12185095E+05 8.664803 7.029012 0.228597 2.141988 0.996217 26.603723 69.038617 0.715833 0.360697 -1.139804 -0.000000 0.017906 -0.030105 0.035028 0.000000 -0.000000 0.006254 0.026469 -0.242485 -0.081189 0.027541 0.053649 9.740129 5.698563 0.000000 0.000000 15.103454 2.062720 8.418370 0.074289 65 O 4.888125 2.355438 0.199927 -0.599403 32.367739 0.57626683E+03 0.14123267E+05 7.987529 7.454009 0.189929 2.091077 0.996368 28.771188 76.851525 0.691205 0.361566 -1.134738 -0.000000 -0.020350 0.052497 0.056303 -0.000000 -0.000000 -0.098410 0.006462 -0.073540 -0.107573 0.015488 0.092085 8.055817 6.233494 0.000000 -0.000000 10.313989 -2.063130 7.619967 0.055691 66 O 4.888125 1.076011 2.038404 -0.376222 23.464066 0.37827648E+03 0.83089824E+04 6.365118 5.978096 1.051788 2.440133 0.998911 24.545461 61.203009 0.787082 0.354281 -1.145447 0.000000 0.018836 -0.019848 0.027363 -0.000000 0.000000 -0.034432 0.027024 0.025331 -0.041481 0.009290 0.032191 6.438264 5.350716 0.000000 0.000000 4.486035 0.072060 9.478040 0.205656 67 O 4.888125 8.577673 12.462133 -0.531533 41.648842 0.47182176E+03 0.10916969E+05 9.400649 6.604755 0.725658 2.310343 0.998240 25.976124 65.777045 0.763511 0.346710 -1.155386 -0.000000 0.025469 0.063361 0.068288 0.000000 0.000000 0.030896 0.027826 -0.108107 -0.052808 0.020877 0.031931 11.652229 5.538363 0.000000 0.000000 13.521771 8.221926 15.896554 0.094585 68 O 4.888125 1.135895 13.236210 -0.506803 36.098527 0.51366039E+03 0.12185071E+05 8.664847 7.029049 0.228592 2.141987 0.996217 26.603566 69.038461 0.715823 0.360702 -1.139799 0.000000 -0.017907 -0.030104 0.035028 0.000000 -0.000000 -0.006249 0.026462 -0.242406 -0.081163 0.027531 0.053632 9.740176 5.698574 0.000000 0.000000 15.103515 -2.062737 8.418440 0.074298 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.664192 The total net atomic charge of the unit cell is 0.000002 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= 11212 The rms potential error without charges in kcal/mol is= 8.53972 The rms potential error with partial charges in kcal/mol is= 3.33194 The RRMSE value at monopole order= 0.39017 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.37304 The RRMSE value at monopole order with cloud penetration is= 0.39498 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65292 The RRMSE value at dipole order= 0.07646 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66830 The RRMSE value at dipole order with cloud penetration= 0.07826 ****************************************************** 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.