78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.676100 0.000000 0.000000 }, { 5.230726 9.375106 0.000000 }, { 2.576778 3.249963 11.221768 }] Dy 6.264723 0.509425 1.811754 2.033656 Dy 6.988155 2.740538 9.410014 2.033655 Cu 0.000000 0.000000 0.000000 0.611035 Cu 1.288389 1.624982 5.610884 0.611583 H 2.863238 4.224660 5.775844 0.106535 H 13.564180 6.285052 4.826482 0.125889 H 10.488375 5.234980 2.547341 0.132381 H 10.499005 3.225438 3.601065 0.089842 H 4.228081 7.334732 2.073783 0.107367 H 4.417238 5.075316 2.465422 0.129523 H 9.403820 8.020647 10.492353 0.135390 H 9.151744 10.270749 10.162433 0.089688 H 15.620366 8.400409 5.445924 0.106535 H 4.919424 6.340017 6.395286 0.125888 H 7.995229 7.390089 8.674427 0.132380 H 7.984599 9.399631 7.620703 0.089842 H 3.579423 5.290337 9.147985 0.107367 H 14.066366 7.549753 8.756346 0.129523 H 9.079784 4.604422 0.729415 0.135390 H 9.331860 2.354320 1.059335 0.089689 C 7.747266 10.095806 3.178005 0.027386 C 7.422833 9.796211 1.839248 -0.029795 C 8.985680 10.209377 4.003927 0.624284 C 3.003402 0.223898 0.630663 0.619578 C 12.901971 4.431541 5.130592 0.086519 C 12.926695 5.667909 4.550427 -0.152275 C 12.018945 6.026195 3.553934 0.052202 C 11.114840 5.063911 3.209426 -0.148648 C 11.134354 3.853243 3.852433 0.089959 C 12.015798 7.348077 2.851451 0.581512 C 4.727553 6.803930 1.496984 0.084877 C 4.850928 5.459100 1.738252 -0.141239 C 5.617979 4.678197 0.899986 0.045001 C 8.860176 8.521624 11.056808 -0.141571 C 8.696306 9.862615 10.863794 0.093856 C 5.831436 3.196991 1.214195 0.561807 C 10.736338 2.529263 8.043763 0.027386 C 11.060771 2.828858 9.382520 -0.029795 C 9.497924 2.415692 7.217841 0.624284 C 15.480202 12.401171 10.591105 0.619578 C 5.581633 8.193528 6.091176 0.086519 C 5.556909 6.957160 6.671341 -0.152275 C 6.464659 6.598874 7.667834 0.052202 C 7.368764 7.561158 8.012342 -0.148648 C 7.349250 8.771826 7.369335 0.089959 C 6.467806 5.276992 8.370317 0.581512 C 13.756051 5.821139 9.724784 0.084877 C 13.632676 7.165969 9.483516 -0.141239 C 12.865625 7.946872 10.321782 0.045001 C 9.623428 4.103445 0.164960 -0.141571 C 9.787298 2.762454 0.357974 0.093856 C 12.652168 9.428078 10.007573 0.561807 N 6.620269 10.267554 3.783980 -0.182140 N 16.241205 10.018819 2.915415 -0.080552 N 6.090852 9.802949 1.742741 -0.137360 N 11.996702 3.516646 4.804039 -0.173565 N 5.335526 7.363456 0.415205 -0.189485 N 11.863335 2.357515 7.437788 -0.182140 N 2.242399 2.606250 8.306353 -0.080552 N 12.392752 2.822120 9.479027 -0.137360 N 6.486902 9.108423 6.417729 -0.173565 N 13.148078 5.261613 10.806563 -0.189485 O 8.883372 10.789876 5.114882 -0.538458 O 10.073960 9.701011 3.533735 -0.695200 O 4.260398 0.239686 0.617197 -0.669110 O 4.908345 3.249729 10.751576 -0.660838 O 12.718171 8.286785 3.295833 -0.639385 O 11.211137 7.510197 1.918922 -0.610592 O 6.636097 2.504663 0.500491 -0.629100 O 5.197346 2.670904 2.155702 -0.609247 O 9.600232 1.835193 6.106886 -0.538458 O 8.409644 2.924058 7.688033 -0.695199 O 14.223206 12.385383 10.604571 -0.669110 O 13.575259 9.375340 0.470192 -0.660838 O 5.765433 4.338284 7.925935 -0.639386 O 7.272467 5.114872 9.302846 -0.610593 O 11.847507 10.120406 10.721277 -0.629100 O 13.286258 9.954165 9.066066 -0.609247 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 6.264723 0.509425 1.811754 2.033656 108.922974 0.24649360E+04 0.79499873E+05 15.089768 13.373683 2.433659 2.513685 0.999797 72.375892 165.959864 0.697939 0.272099 -1.331395 -0.020919 0.000750 0.028557 0.035407 0.100129 0.125523 0.080153 0.086137 0.171271 -0.137590 -0.080562 0.218152 16.939966 17.233379 -2.969169 -3.003393 19.057025 -2.314455 14.529494 -0.000000 2 Dy 6.988155 2.740538 9.410014 2.033655 108.923124 0.24649402E+04 0.79500045E+05 15.089786 13.373697 2.433659 2.513685 0.999797 72.375905 165.959949 0.697939 0.272100 -1.331395 0.020919 -0.000750 -0.028557 0.035407 0.100129 0.125523 0.080153 0.086137 0.171271 -0.137590 -0.080561 0.218152 16.939986 17.233399 -2.969173 -3.003397 19.057048 -2.314458 14.529511 -0.000000 3 Cu 0.000000 0.000000 0.000000 0.611035 91.507841 0.13718869E+04 0.39987933E+05 17.200312 12.635331 1.482656 2.354512 0.993418 44.837971 113.327939 0.481514 0.436401 -1.130695 0.000000 -0.000000 -0.000000 0.000000 -0.013351 -0.076663 0.011421 0.162210 -0.037805 -0.076836 -0.053534 0.130371 22.721662 23.517840 1.872692 11.114439 23.837258 1.041086 20.809889 -0.000629 4 Cu 1.288389 1.624982 5.610884 0.611583 98.509887 0.13905583E+04 0.40673837E+05 17.979417 12.648686 1.501158 2.353460 0.993805 45.191625 114.462186 0.485341 0.431452 -1.133800 -0.000000 0.000000 -0.000000 0.000000 0.011537 0.039305 0.004253 0.153942 -0.067262 -0.066671 -0.034956 0.101628 24.813027 12.734132 -1.556326 -8.370167 22.899976 0.863475 38.804974 0.010119 5 H 2.863238 4.224660 5.775844 0.106535 1.087462 0.77873695E+01 0.76529341E+02 1.798840 1.670680 -1.076147 2.376539 0.996277 3.607076 10.362938 0.463705 1.344087 -0.694867 0.036323 -0.011244 0.029675 0.048233 0.003173 0.012609 -0.003161 0.005445 -0.018039 -0.015281 0.001440 0.013841 1.848152 1.854957 -0.078017 0.505780 1.586803 -0.205131 2.102696 -0.000007 6 H 13.564180 6.285052 4.826482 0.125889 0.964554 0.67360685E+01 0.63409742E+02 1.618386 1.521744 -0.871838 2.474082 0.999198 3.329418 9.156792 0.504718 1.289164 -0.706925 0.022775 0.027598 0.010194 0.037206 0.007865 0.009348 0.000230 -0.000445 -0.013856 -0.012629 -0.000447 0.013076 1.651935 1.760645 0.423200 0.241221 1.710576 0.142946 1.484585 -0.000002 7 H 10.488375 5.234980 2.547341 0.132381 0.994708 0.70982145E+01 0.67365125E+02 1.613469 1.532790 -1.105333 2.365021 0.997273 3.340058 9.075638 0.519964 1.241216 -0.717196 -0.025396 0.012508 -0.023075 0.036523 0.002155 0.009507 -0.004915 0.009831 -0.015947 -0.013020 0.000394 0.012626 1.632052 1.643986 -0.061891 0.480155 1.429322 -0.122341 1.822849 0.000007 8 H 10.499005 3.225438 3.601065 0.089842 1.274193 0.96719997E+01 0.99612318E+02 1.938055 1.815176 -1.276091 2.267253 0.993924 3.781810 10.860418 0.465540 1.277475 -0.708912 -0.035190 -0.025188 -0.011360 0.044742 0.003456 0.012561 -0.005491 0.018480 -0.015730 -0.016240 -0.002275 0.018515 1.974147 1.955747 0.499015 0.241713 2.233162 0.184090 1.733532 0.000009 9 H 4.228081 7.334732 2.073783 0.107367 1.016464 0.72771621E+01 0.70789104E+02 1.754967 1.640874 -1.250939 2.291148 0.994462 3.745248 10.943194 0.453818 1.387457 -0.684746 -0.025340 0.024429 0.029689 0.046047 -0.003688 -0.009260 -0.002554 -0.009816 0.012036 -0.013426 0.004098 0.009328 1.796982 1.782938 -0.311584 -0.373140 1.832730 0.319650 1.775278 -0.000001 10 H 4.417238 5.075316 2.465422 0.129523 1.002195 0.72500357E+01 0.69423176E+02 1.642386 1.565425 -1.135793 2.347589 0.996807 3.433435 9.483181 0.504645 1.267523 -0.710853 -0.014744 -0.018384 0.027469 0.036193 0.000669 -0.006969 -0.002617 -0.009132 0.013998 -0.010193 0.001209 0.008984 1.654509 1.552347 0.139937 -0.401286 1.566396 -0.259432 1.844784 -0.000002 11 H 9.403820 8.020647 10.492353 0.135390 1.009402 0.73933962E+01 0.71379874E+02 1.680977 1.606643 -1.034997 2.404389 0.997267 3.409472 9.558830 0.484561 1.309260 -0.702783 0.021452 -0.020539 -0.023879 0.038108 -0.002599 -0.014361 0.003047 -0.007549 0.022358 -0.016241 -0.000844 0.017084 1.698960 1.756672 -0.281788 -0.206350 1.709479 0.235855 1.630729 -0.000000 12 H 9.151744 10.270749 10.162433 0.089688 1.236257 0.94292400E+01 0.97297472E+02 1.954326 1.834076 -1.314261 2.245194 0.993591 3.942432 11.642471 0.443702 1.337795 -0.695017 0.026493 0.015481 -0.032030 0.044356 -0.003070 -0.016317 0.002274 -0.012636 0.019333 -0.019804 0.002303 0.017501 1.995156 1.925642 0.249928 -0.308964 1.976920 -0.364026 2.082906 -0.000001 13 H 15.620366 8.400409 5.445924 0.106535 1.087463 0.77873731E+01 0.76529386E+02 1.798841 1.670681 -1.076147 2.376539 0.996277 3.607077 10.362942 0.463705 1.344087 -0.694867 -0.036323 0.011244 -0.029675 0.048233 0.003173 0.012609 -0.003161 0.005445 -0.018039 -0.015281 0.001440 0.013841 1.848152 1.854957 -0.078017 0.505780 1.586803 -0.205131 2.102696 -0.000007 14 H 4.919424 6.340017 6.395286 0.125888 0.964555 0.67360751E+01 0.63409817E+02 1.618386 1.521745 -0.871839 2.474081 0.999198 3.329420 9.156797 0.504718 1.289164 -0.706925 -0.022775 -0.027598 -0.010194 0.037206 0.007865 0.009348 0.000230 -0.000445 -0.013856 -0.012629 -0.000447 0.013076 1.651936 1.760646 0.423200 0.241221 1.710577 0.142946 1.484585 -0.000002 15 H 7.995229 7.390089 8.674427 0.132380 0.994708 0.70982180E+01 0.67365166E+02 1.613469 1.532790 -1.105334 2.365021 0.997273 3.340059 9.075641 0.519963 1.241216 -0.717196 0.025396 -0.012508 0.023075 0.036523 0.002155 0.009507 -0.004915 0.009831 -0.015947 -0.013020 0.000394 0.012626 1.632053 1.643987 -0.061891 0.480156 1.429322 -0.122342 1.822849 0.000007 16 H 7.984599 9.399631 7.620703 0.089842 1.274194 0.96720030E+01 0.99612358E+02 1.938055 1.815176 -1.276091 2.267252 0.993924 3.781811 10.860420 0.465540 1.277474 -0.708912 0.035190 0.025188 0.011360 0.044742 0.003456 0.012561 -0.005491 0.018480 -0.015730 -0.016240 -0.002275 0.018515 1.974147 1.955747 0.499015 0.241713 2.233162 0.184090 1.733532 0.000009 17 H 3.579423 5.290337 9.147985 0.107367 1.016464 0.72771586E+01 0.70789060E+02 1.754966 1.640873 -1.250940 2.291148 0.994462 3.745247 10.943190 0.453819 1.387457 -0.684746 0.025340 -0.024429 -0.029689 0.046047 -0.003688 -0.009260 -0.002554 -0.009816 0.012035 -0.013426 0.004098 0.009328 1.796982 1.782937 -0.311584 -0.373140 1.832730 0.319650 1.775278 -0.000001 18 H 14.066366 7.549753 8.756346 0.129523 1.002195 0.72500362E+01 0.69423179E+02 1.642386 1.565425 -1.135794 2.347589 0.996807 3.433435 9.483180 0.504645 1.267523 -0.710853 0.014744 0.018384 -0.027469 0.036193 0.000669 -0.006969 -0.002617 -0.009132 0.013998 -0.010193 0.001209 0.008984 1.654509 1.552347 0.139937 -0.401285 1.566396 -0.259432 1.844784 -0.000002 19 H 9.079784 4.604422 0.729415 0.135390 1.009403 0.73934007E+01 0.71379926E+02 1.680977 1.606643 -1.034997 2.404388 0.997267 3.409473 9.558832 0.484561 1.309260 -0.702783 -0.021452 0.020538 0.023879 0.038108 -0.002598 -0.014361 0.003047 -0.007549 0.022359 -0.016241 -0.000844 0.017084 1.698960 1.756672 -0.281788 -0.206350 1.709479 0.235855 1.630729 -0.000000 20 H 9.331860 2.354320 1.059335 0.089689 1.236257 0.94292411E+01 0.97297490E+02 1.954326 1.834077 -1.314261 2.245194 0.993591 3.942432 11.642473 0.443702 1.337795 -0.695017 -0.026493 -0.015481 0.032030 0.044356 -0.003070 -0.016317 0.002274 -0.012636 0.019333 -0.019804 0.002303 0.017501 1.995156 1.925642 0.249928 -0.308964 1.976920 -0.364027 2.082906 -0.000001 21 C 7.747266 10.095806 3.178005 0.027386 33.036210 0.40607915E+03 0.93863846E+04 9.068589 6.811214 0.010554 2.011481 0.999609 27.158311 77.441819 0.618513 0.428420 -1.056564 -0.042923 -0.004403 -0.012166 0.044831 -0.007500 -0.021355 -0.014592 -0.083355 -0.126302 -0.057492 -0.007483 0.064975 10.558696 12.615560 0.227375 2.200379 5.137561 2.116172 13.922967 -0.000002 22 C 7.422833 9.796211 1.839248 -0.029795 36.599067 0.42205009E+03 0.98158545E+04 9.599234 6.854108 0.205344 2.073259 0.999595 27.348722 77.340969 0.630918 0.417416 -1.067168 -0.050969 0.002319 0.022448 0.055742 -0.007572 0.006726 -0.007393 0.002866 -0.078891 -0.028346 0.005494 0.022852 11.714741 12.376904 -0.655755 -3.214255 5.550768 2.965052 17.216551 0.000024 23 C 8.985680 10.209377 4.003927 0.624284 24.163315 0.25782061E+03 0.53941686E+04 7.727791 5.760427 -0.264360 1.976049 0.998660 22.469704 63.792177 0.606563 0.482640 -1.011382 0.076246 -0.009399 0.030599 0.082693 0.029475 -0.007405 -0.066160 -0.123049 -0.119076 -0.069951 -0.046250 0.116202 8.805901 11.108207 -1.605926 -1.201104 5.546070 2.273830 9.763425 -0.000003 24 C 3.003402 0.223898 0.630663 0.619578 23.829382 0.25204213E+03 0.52691135E+04 7.754414 5.722100 -0.130547 2.014872 0.999493 22.856857 65.907647 0.601413 0.487157 -1.004118 0.037926 -0.009039 -0.050220 0.063578 -0.000280 0.033671 -0.042615 -0.165869 -0.216110 -0.101132 -0.027210 0.128342 9.146181 12.970371 -0.395599 -1.976913 4.723469 1.286790 9.744704 -0.000001 25 C 12.901971 4.431541 5.130592 0.086519 25.380444 0.32227949E+03 0.70522599E+04 7.568388 6.037858 0.250482 2.102612 0.999809 25.703692 72.015650 0.659851 0.424194 -1.056014 -0.032568 -0.025557 -0.028633 0.050336 -0.020483 -0.014694 0.022992 0.057982 0.034470 -0.047021 0.002406 0.044615 8.259564 6.746933 1.586508 1.829701 10.495947 -2.205643 7.535811 0.000003 26 C 12.926695 5.667909 4.550427 -0.152275 31.090667 0.41518689E+03 0.96240685E+04 8.510947 6.759631 0.312210 2.080803 0.999782 28.595737 80.933945 0.640262 0.412699 -1.069389 -0.019260 0.000836 -0.007418 0.020656 0.008128 -0.007184 0.018317 0.006464 -0.049932 -0.029649 0.011348 0.018302 9.332522 7.646072 0.825231 2.527676 11.358159 -3.204569 8.993333 0.000060 27 C 12.018945 6.026195 3.553934 0.052202 32.370150 0.39393413E+03 0.89597541E+04 8.822403 6.615523 0.129455 2.068793 0.999364 25.642846 70.531866 0.646395 0.416616 -1.073119 -0.009566 -0.019067 0.029187 0.036152 -0.014173 -0.006099 0.028956 0.030971 0.015684 -0.039061 0.005657 0.033404 10.194513 7.390736 0.562119 2.372268 14.340639 -4.401199 8.852164 -0.000058 28 C 11.114840 5.063911 3.209426 -0.148648 29.981662 0.40428136E+03 0.93233733E+04 8.339004 6.693378 0.151266 2.030626 0.999748 28.561922 81.035215 0.639114 0.415564 -1.065909 0.002358 0.009774 0.012768 0.016252 -0.021205 -0.011743 0.003000 0.028706 0.005984 -0.026914 -0.002738 0.029652 9.063917 6.948822 1.435514 2.091348 12.429376 -2.674916 7.813553 0.000060 29 C 11.134354 3.853243 3.852433 0.089959 25.127558 0.32062302E+03 0.70201085E+04 7.548500 6.042266 0.160934 2.072125 0.999707 25.891783 73.008868 0.655120 0.427008 -1.052298 0.032860 0.012784 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0.107811 2.016189 0.999695 28.720379 81.868329 0.633677 0.416954 -1.064338 0.008780 -0.007921 -0.010764 0.015990 0.013681 0.014355 -0.007315 0.016880 0.023672 -0.025710 0.004555 0.021156 9.050063 6.618034 -1.553429 -2.540691 13.005353 -0.277354 7.526803 -0.000023 33 C 5.617979 4.678197 0.899986 0.045001 32.198243 0.40534567E+03 0.92771661E+04 8.757714 6.690033 0.130920 2.064933 0.999280 25.882505 71.208616 0.646330 0.414059 -1.075720 -0.013159 0.031733 -0.008493 0.035388 0.016505 0.005941 0.011028 0.036036 0.014630 -0.028935 0.002472 0.026463 10.003410 6.633402 -1.488937 -2.355543 15.588079 -1.255210 7.788749 0.000002 34 C 8.860176 8.521624 11.056808 -0.141571 30.927702 0.43472436E+03 0.10239053E+05 8.623255 7.031455 0.049200 2.003273 0.999156 29.000007 83.950606 0.609751 0.426489 -1.055915 -0.000358 -0.000974 0.010566 0.010617 0.007459 0.008806 0.019126 0.023532 0.023405 -0.026526 0.000799 0.025727 9.334037 6.871197 -0.783873 -1.964680 13.490079 -1.382350 7.640836 -0.000006 35 C 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0.066686 0.066974 0.011874 -0.024276 0.070487 0.156989 -0.106412 0.048832 0.057580 8.787933 7.523943 2.038703 -3.047618 10.020215 -2.979252 8.819642 -0.000001 71 O 9.600232 1.835193 6.106886 -0.538458 35.273112 0.52965704E+03 0.12704072E+05 8.583710 7.180602 0.389700 2.173341 0.996078 27.762094 73.247364 0.699519 0.365055 -1.132555 -0.022005 -0.001993 0.011794 0.025046 0.007376 -0.063259 0.003782 -0.134113 0.044514 -0.107663 0.047614 0.060048 9.580438 7.592703 -0.840321 -2.177984 7.315872 3.278119 13.832740 -0.000070 72 O 8.409644 2.924058 7.688033 -0.695199 45.863791 0.66911840E+03 0.16995974E+05 10.162174 8.030654 0.188224 2.066253 0.997948 30.239568 81.806491 0.667164 0.361435 -1.136641 0.067505 0.014142 -0.093862 0.116478 -0.035508 -0.045258 -0.029510 -0.088943 -0.116342 -0.091126 0.013042 0.078084 11.554747 16.393531 -4.297706 -5.204511 8.356054 1.669736 9.914656 -0.000020 73 O 14.223206 12.385383 10.604571 -0.669110 53.630219 0.79538000E+03 0.21181425E+05 11.535043 8.955069 -0.365410 1.894908 0.995619 30.908197 86.762996 0.608319 0.378089 -1.119342 0.057101 0.001093 -0.015638 0.059213 -0.004395 -0.024323 -0.039209 -0.059262 -0.290068 -0.109835 0.023451 0.086383 13.729536 24.169721 -0.388119 -1.343286 7.680931 0.667792 9.337955 -0.000009 74 O 13.575259 9.375340 0.470192 -0.660838 46.360349 0.79087782E+03 0.20963163E+05 10.403413 8.849868 -0.058850 1.995099 0.994145 30.637275 84.891970 0.622248 0.371360 -1.128053 0.054433 -0.017802 -0.038977 0.069275 0.017940 0.087223 -0.011780 -0.077098 -0.004075 -0.111747 0.042080 0.069668 11.685352 15.316121 0.466305 2.381944 7.846979 0.906901 11.892955 0.000000 75 O 5.765433 4.338284 7.925935 -0.639386 35.040494 0.58213925E+03 0.14291819E+05 8.470382 7.494324 0.506260 2.183419 0.997413 29.205955 77.873859 0.689567 0.361801 -1.135474 -0.004582 0.049071 -0.043320 0.065618 0.032037 -0.045894 0.069652 0.046598 -0.044090 -0.107090 0.044179 0.062911 8.913715 8.985329 1.979552 1.298599 10.823437 0.395106 6.932378 -0.000009 76 O 7.272467 5.114872 9.302846 -0.610593 36.312620 0.58993088E+03 0.14513212E+05 8.710873 7.567761 0.339632 2.147764 0.996900 28.424320 75.559942 0.683878 0.364053 -1.135128 0.018140 0.054753 -0.012604 0.059041 -0.037928 -0.000336 0.009527 0.131868 0.169116 -0.104766 0.047091 0.057676 9.399478 8.510050 -1.774556 3.560789 9.308275 -2.581962 10.380110 -0.000003 77 O 11.847507 10.120406 10.721277 -0.629100 37.663595 0.62340909E+03 0.15510147E+05 8.869413 7.741214 0.402055 2.163084 0.996129 28.715650 76.124772 0.682947 0.360476 -1.140853 0.026869 -0.044907 0.068885 0.086509 -0.027510 0.005741 0.087502 0.082495 0.018397 -0.114416 0.038297 0.076119 9.577658 9.897307 -2.879978 -2.356523 11.618817 1.738156 7.216851 0.000002 78 O 13.286258 9.954165 9.066066 -0.609247 33.778872 0.53886112E+03 0.12954723E+05 8.231639 7.173784 0.547809 2.209511 0.998417 28.273801 74.197973 0.711383 0.358139 -1.140259 0.044460 -0.049638 0.002525 0.066686 0.066974 0.011874 -0.024276 0.070487 0.156989 -0.106412 0.048833 0.057579 8.787931 7.523941 2.038703 -3.047618 10.020213 -2.979252 8.819640 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.011982 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= 20399 The rms potential error without charges in kcal/mol is= 8.85376 The rms potential error with partial charges in kcal/mol is= 2.62833 The RRMSE value at monopole order= 0.29686 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.61509 The RRMSE value at monopole order with cloud penetration is= 0.29537 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.04904 The RRMSE value at dipole order= 0.11849 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.03149 The RRMSE value at dipole order with cloud penetration= 0.11650 ****************************************************** 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.