94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.069100 0.000000 0.000000 }, { -3.345815 10.425369 0.000000 }, { -4.574966 -3.820903 11.801181 }] Er -1.699448 6.617210 2.310907 1.898610 Er 3.847767 -0.012744 9.490274 1.898610 H 4.472400 5.837237 1.918872 0.118169 H -0.022205 0.584140 9.987339 0.121764 H 3.946171 8.356785 3.671347 0.115872 H -3.544776 7.945004 6.659406 0.112160 H -0.966843 2.645862 5.020222 0.123531 H 2.048780 5.287747 5.206681 0.120349 H 3.378238 3.201267 10.781559 0.083917 H 3.096647 4.716070 9.097530 0.123924 H -6.718700 6.977782 9.556596 0.123539 H -2.954266 -1.668836 11.281929 0.126606 H 2.213595 2.730119 1.610861 0.119856 H 2.876589 2.009098 3.956936 0.119354 H 3.306962 0.278317 5.409661 0.130805 H -0.374587 8.526803 4.724013 0.092872 H -2.324081 0.767229 9.882309 0.118169 H 2.170524 6.020326 1.813842 0.121765 H -1.797852 -1.752319 8.129834 0.115872 H 5.693095 -1.340538 5.141775 0.112161 H 3.115162 3.958604 6.780959 0.123533 H 0.099539 1.316719 6.594500 0.120348 H -1.229919 3.403199 1.019622 0.083916 H -0.948328 1.888396 2.703651 0.123925 H 8.867019 -0.373316 2.244585 0.123539 H 5.102585 8.273302 0.519252 0.126606 H -0.065276 3.874347 10.190320 0.119857 H -0.728270 4.595368 7.844245 0.119354 H -1.158643 6.326149 6.391520 0.130805 H 2.522906 -1.922337 7.077168 0.092873 C 6.250000 5.025775 0.116832 0.673630 C 4.747930 5.110941 0.056646 -0.029875 C 4.025126 5.587192 1.142354 -0.104510 C -0.495923 0.911256 10.719013 -0.108979 C -3.643220 7.565486 4.051345 0.571110 C -4.665112 8.068129 5.007241 -0.004512 C 4.151109 8.418184 4.576498 -0.111183 C -4.389466 8.173170 6.344315 -0.102074 C -0.265405 4.981059 3.967557 0.570953 C 0.430302 4.099671 4.967117 -0.010277 C -0.148486 2.910718 5.374258 -0.115579 C 1.657034 4.492437 5.486369 -0.113821 C -6.606366 4.104343 10.986900 0.138521 C 3.301856 5.007133 9.956656 -0.121506 C -6.619758 6.341933 10.229264 -0.077283 C -2.969372 -3.694377 11.539195 0.055055 C 1.760660 1.484381 0.113291 -0.124410 C 2.112560 1.833053 1.390179 -0.138991 C 2.325134 0.836916 2.380298 0.055827 C 2.760319 1.127419 3.685509 -0.078958 C 3.009051 0.104504 4.545815 -0.119972 C 2.809364 -1.210476 4.118612 0.123798 C 2.147258 -0.521005 2.030983 0.123809 C -1.603702 9.558426 0.684468 0.129667 C -4.101681 1.578691 11.684349 0.673630 C -2.599611 1.493525 11.744535 -0.029874 C -1.876807 1.017274 10.658827 -0.104513 C 2.644242 5.693210 1.082168 -0.108982 C 5.791539 -0.961020 7.749836 0.571110 C 6.813431 -1.463663 6.793940 -0.004512 C -2.002790 -1.813718 7.224683 -0.111184 C 6.537785 -1.568704 5.456866 -0.102076 C 2.413724 1.623407 7.833624 0.570953 C 1.718017 2.504795 6.834064 -0.010278 C 2.296805 3.693748 6.426923 -0.115578 C 0.491285 2.112029 6.314812 -0.113818 C 8.754685 2.500123 0.814281 0.138523 C -1.153537 1.597333 1.844525 -0.121506 C 8.768077 0.262533 1.571917 -0.077282 C 5.117691 10.298843 0.261986 0.055055 C 0.387659 5.120085 11.687890 -0.124411 C 0.035759 4.771413 10.411002 -0.138990 C -0.176815 5.767550 9.420883 0.055827 C -0.612000 5.477047 8.115672 -0.078958 C -0.860732 6.499962 7.255366 -0.119971 C -0.661045 7.814942 7.682569 0.123798 C 0.001061 7.125471 9.770198 0.123809 C 3.752021 -2.953960 11.116713 0.129666 N -1.767269 8.240241 0.437824 -0.367498 N -0.940379 8.894030 2.900730 -0.368254 N 3.915588 -1.635775 11.363357 -0.367499 N 3.088698 -2.289564 8.900451 -0.368254 O 6.839741 5.467612 1.131733 -0.666279 O 2.261225 0.705351 10.926713 -0.681201 O -3.761354 7.781491 2.811041 -0.636543 O -2.648482 6.904547 4.489169 -0.635970 O -1.270187 4.525655 3.332654 -0.627318 O 0.128308 6.166605 3.783459 -0.628707 O -4.691422 1.136854 10.669448 -0.666279 O -0.112906 5.899115 0.874468 -0.681201 O 5.909673 -1.177025 8.990140 -0.636542 O 4.796801 -0.300081 7.312012 -0.635970 O 3.418506 2.078811 8.468527 -0.627317 O 2.020011 0.437861 8.017722 -0.628707 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 Er -1.699448 6.617210 2.310907 1.898610 159.714014 0.36082681E+04 0.12729205E+06 19.456271 16.302656 2.448892 2.497254 0.999483 73.230058 172.435476 0.628571 0.276216 -1.333854 -0.014129 -0.091088 0.003835 0.092257 0.034286 -0.041514 0.019302 0.200641 -0.124774 -0.098446 -0.036593 0.135039 22.808456 22.074575 -6.288631 -1.458888 24.372886 1.761450 21.977908 -0.000001 2 Er 3.847767 -0.012744 9.490274 1.898610 159.714040 0.36082686E+04 0.12729207E+06 19.456275 16.302658 2.448890 2.497254 0.999483 73.230059 172.435491 0.628571 0.276216 -1.333854 0.014131 0.091087 -0.003838 0.092256 0.034287 -0.041515 0.019302 0.200641 -0.124775 -0.098446 -0.036593 0.135040 22.808462 22.074581 -6.288633 -1.458889 24.372894 1.761450 21.977911 -0.000004 3 H 4.472400 5.837237 1.918872 0.118169 1.073984 0.78298832E+01 0.76414783E+02 1.725699 1.631717 -1.067787 2.374745 0.997538 3.475352 9.683654 0.492174 1.275163 -0.709943 0.017317 0.010660 0.034086 0.039691 -0.003395 0.002508 0.005684 0.010387 0.041537 -0.014471 -0.000753 0.015224 1.754829 1.791351 0.189150 0.335268 1.504258 0.252981 1.968877 -0.000003 4 H -0.022205 0.584140 9.987339 0.121764 1.000780 0.71656548E+01 0.68629725E+02 1.664688 1.574220 -1.066237 2.375962 0.997647 3.467279 9.676373 0.493109 1.296900 -0.704578 0.018954 -0.015450 -0.031504 0.039880 -0.000962 0.000348 0.009098 0.003830 0.023877 -0.010525 -0.001943 0.012468 1.697216 1.787592 -0.119941 -0.389814 1.424830 0.221747 1.879225 -0.000007 5 H 3.946171 8.356785 3.671347 0.115872 1.005104 0.70965279E+01 0.67225330E+02 1.624112 1.532176 -0.790047 2.504826 0.999705 3.277754 8.846561 0.521215 1.240516 -0.718575 -0.010931 -0.002425 -0.037532 0.039167 -0.005726 0.008421 0.002034 0.015960 0.029571 -0.015643 0.000020 0.015623 1.659731 1.439532 0.016503 0.045565 1.314946 0.078166 2.224715 -0.000009 6 H -3.544776 7.945004 6.659406 0.112160 1.019402 0.71656844E+01 0.68514568E+02 1.670332 1.560932 -1.041574 2.383390 0.997273 3.508476 9.729423 0.502388 1.275091 -0.708765 0.032512 -0.008352 0.013405 0.036145 -0.003677 0.003550 0.001765 0.018952 0.023996 -0.014424 0.003898 0.010526 1.715979 2.285820 -0.237804 0.228028 1.349943 -0.033568 1.512173 -0.000006 7 H -0.966843 2.645862 5.020222 0.123531 1.052348 0.76325704E+01 0.73128748E+02 1.633714 1.559216 -0.882562 2.465912 0.999156 3.212717 8.527367 0.535199 1.194464 -0.730391 -0.035485 -0.012488 -0.012939 0.039781 0.010311 0.005442 -0.003231 0.004574 -0.029479 -0.014132 -0.001549 0.015682 1.649636 1.879277 0.184576 0.327784 1.466040 0.083072 1.603591 0.000004 8 H 2.048780 5.287747 5.206681 0.120349 0.996352 0.71726409E+01 0.68381945E+02 1.630120 1.552820 -1.006973 2.405046 0.998211 3.384040 9.274773 0.509623 1.260650 -0.713029 0.017917 0.032854 -0.010565 0.038884 0.009884 0.004708 -0.006059 0.004876 -0.013245 -0.014070 0.001683 0.012388 1.652389 1.491089 0.273956 -0.063658 1.984426 -0.252940 1.481652 -0.000014 9 H 3.378238 3.201267 10.781559 0.083917 1.046438 0.72891455E+01 0.71159827E+02 1.802750 1.648665 -1.311389 2.242510 0.993790 3.986400 11.789994 0.448671 1.398362 -0.681246 -0.001453 -0.042325 -0.013788 0.044538 0.003963 0.002372 0.000778 -0.006902 -0.004114 -0.005451 -0.000877 0.006328 1.895982 1.439996 0.054882 0.050070 2.700620 0.263635 1.547330 -0.000006 10 H 3.096647 4.716070 9.097530 0.123924 0.972182 0.68004657E+01 0.64444908E+02 1.648460 1.544943 -1.034480 2.394400 0.997542 3.460027 9.682882 0.491064 1.316187 -0.700251 -0.006813 -0.010290 -0.034675 0.036806 0.002166 0.004076 -0.003734 -0.016920 0.030280 -0.014622 0.002528 0.012094 1.692566 1.329987 0.077871 0.222553 1.525289 0.359998 2.222421 -0.000009 11 H -6.718700 6.977782 9.556596 0.123539 0.936425 0.65834806E+01 0.62253613E+02 1.643871 1.547986 -1.019953 2.401861 0.997411 3.536172 10.078942 0.474556 1.364928 -0.689804 -0.005104 0.023845 -0.027919 0.037069 0.002900 0.005900 0.001277 -0.009998 0.030961 -0.012249 0.000027 0.012222 1.686316 1.312655 -0.035960 0.052780 1.849316 -0.497467 1.896977 -0.000007 12 H -2.954266 -1.668836 11.281929 0.126606 0.922989 0.65388543E+01 0.62066474E+02 1.661682 1.568050 -1.225596 2.310644 0.994567 3.641681 10.587583 0.457616 1.410099 -0.680465 -0.009173 0.027433 -0.026364 0.039138 -0.002888 0.003713 -0.001524 -0.019184 0.013914 -0.013019 0.004170 0.008849 1.711264 1.350556 -0.020549 0.100310 1.958343 -0.435288 1.824893 -0.000004 13 H 2.213595 2.730119 1.610861 0.119856 0.951778 0.68533552E+01 0.65275572E+02 1.645670 1.567525 -0.989093 2.414851 0.997821 3.515978 9.965532 0.478302 1.344487 -0.694364 0.002983 0.034867 0.008406 0.035990 -0.001826 0.005261 0.002395 -0.014332 0.015184 -0.011756 0.003964 0.007792 1.676663 1.325400 0.147575 0.037247 2.263480 0.100115 1.441109 -0.000011 14 H 2.876589 2.009098 3.956936 0.119354 1.097752 0.80858953E+01 0.79211467E+02 1.725094 1.638870 -1.021142 2.402396 0.997284 3.415548 9.402845 0.501943 1.245638 -0.717170 0.006741 0.033530 0.011300 0.036019 0.003813 0.007090 -0.002085 -0.013010 0.004229 -0.012244 0.005395 0.006848 1.746459 1.359351 0.048740 0.033561 2.253433 0.307709 1.626594 -0.000002 15 H 3.306962 0.278317 5.409661 0.130805 1.015202 0.69277947E+01 0.66426311E+02 1.741229 1.591110 -1.247492 2.300578 0.994776 3.609740 10.399511 0.466148 1.370367 -0.688324 0.013285 0.010795 0.036362 0.040190 0.007264 0.006296 0.003400 -0.023768 0.020359 -0.018407 0.004140 0.014266 1.830713 1.523996 -0.031645 0.390750 1.492024 0.132205 2.476119 -0.000005 16 H -0.374587 8.526803 4.724013 0.092872 1.031220 0.70314735E+01 0.67700272E+02 1.762984 1.603631 -1.154235 2.328592 0.995246 3.729139 10.780849 0.463840 1.371493 -0.687887 0.009078 -0.034177 0.031725 0.047507 -0.001568 0.004205 -0.007692 -0.013405 0.027975 -0.012187 -0.002741 0.014928 1.861916 1.471562 -0.146272 0.190844 2.067998 -0.552310 2.046188 -0.000008 17 H -2.324081 0.767229 9.882309 0.118169 1.073983 0.78298762E+01 0.76414710E+02 1.725699 1.631717 -1.067788 2.374745 0.997538 3.475352 9.683659 0.492173 1.275164 -0.709943 -0.017317 -0.010660 -0.034086 0.039691 -0.003395 0.002508 0.005684 0.010387 0.041538 -0.014471 -0.000753 0.015224 1.754829 1.791351 0.189150 0.335268 1.504258 0.252981 1.968877 -0.000003 18 H 2.170524 6.020326 1.813842 0.121765 1.000777 0.71656303E+01 0.68629430E+02 1.664685 1.574217 -1.066235 2.375964 0.997647 3.467273 9.676351 0.493110 1.296899 -0.704578 -0.018954 0.015450 0.031504 0.039880 -0.000962 0.000348 0.009098 0.003830 0.023876 -0.010525 -0.001943 0.012468 1.697212 1.787588 -0.119941 -0.389812 1.424827 0.221747 1.879221 -0.000007 19 H -1.797852 -1.752319 8.129834 0.115872 1.005103 0.70965151E+01 0.67225168E+02 1.624110 1.532173 -0.790044 2.504827 0.999705 3.277751 8.846546 0.521216 1.240515 -0.718575 0.010931 0.002425 0.037532 0.039167 -0.005726 0.008421 0.002035 0.015960 0.029571 -0.015643 0.000020 0.015623 1.659728 1.439530 0.016503 0.045565 1.314944 0.078166 2.224711 -0.000008 20 H 5.693095 -1.340538 5.141775 0.112161 1.019401 0.71656762E+01 0.68514463E+02 1.670330 1.560930 -1.041574 2.383390 0.997273 3.508474 9.729412 0.502389 1.275090 -0.708765 -0.032512 0.008352 -0.013404 0.036145 -0.003677 0.003550 0.001765 0.018952 0.023996 -0.014423 0.003898 0.010526 1.715976 2.285816 -0.237803 0.228027 1.349942 -0.033568 1.512171 -0.000006 21 H 3.115162 3.958604 6.780959 0.123533 1.052346 0.76325554E+01 0.73128574E+02 1.633712 1.559215 -0.882561 2.465913 0.999156 3.212714 8.527359 0.535199 1.194465 -0.730391 0.035485 0.012488 0.012939 0.039781 0.010311 0.005442 -0.003231 0.004574 -0.029479 -0.014132 -0.001549 0.015682 1.649634 1.879275 0.184575 0.327784 1.466039 0.083072 1.603590 0.000003 22 H 0.099539 1.316719 6.594500 0.120348 0.996355 0.71726654E+01 0.68382232E+02 1.630123 1.552823 -1.006975 2.405044 0.998211 3.384045 9.274788 0.509623 1.260650 -0.713029 -0.017917 -0.032854 0.010565 0.038884 0.009884 0.004708 -0.006059 0.004876 -0.013245 -0.014071 0.001683 0.012388 1.652392 1.491091 0.273957 -0.063658 1.984429 -0.252941 1.481654 -0.000014 23 H -1.229919 3.403199 1.019622 0.083916 1.046440 0.72891598E+01 0.71159994E+02 1.802751 1.648666 -1.311389 2.242509 0.993790 3.986403 11.790001 0.448671 1.398361 -0.681247 0.001453 0.042325 0.013788 0.044538 0.003963 0.002372 0.000778 -0.006902 -0.004114 -0.005451 -0.000877 0.006328 1.895984 1.439996 0.054883 0.050070 2.700623 0.263635 1.547331 -0.000006 24 H -0.948328 1.888396 2.703651 0.123925 0.972181 0.68004556E+01 0.64444778E+02 1.648458 1.544941 -1.034478 2.394401 0.997542 3.460023 9.682863 0.491065 1.316186 -0.700251 0.006813 0.010290 0.034675 0.036806 0.002166 0.004076 -0.003734 -0.016920 0.030279 -0.014622 0.002528 0.012094 1.692563 1.329985 0.077871 0.222552 1.525287 0.359998 2.222418 -0.000009 25 H 8.867019 -0.373316 2.244585 0.123539 0.936426 0.65834874E+01 0.62253695E+02 1.643872 1.547987 -1.019954 2.401860 0.997411 3.536174 10.078950 0.474556 1.364928 -0.689804 0.005104 -0.023845 0.027919 0.037069 0.002900 0.005900 0.001277 -0.009998 0.030961 -0.012249 0.000027 0.012222 1.686317 1.312656 -0.035960 0.052780 1.849317 -0.497468 1.896978 -0.000007 26 H 5.102585 8.273302 0.519252 0.126606 0.922991 0.65388716E+01 0.62066677E+02 1.661684 1.568052 -1.225598 2.310643 0.994567 3.641686 10.587600 0.457616 1.410098 -0.680465 0.009173 -0.027433 0.026364 0.039138 -0.002888 0.003713 -0.001524 -0.019184 0.013914 -0.013019 0.004170 0.008849 1.711266 1.350558 -0.020549 0.100311 1.958346 -0.435289 1.824895 -0.000003 27 H -0.065276 3.874347 10.190320 0.119857 0.951779 0.68533682E+01 0.65275733E+02 1.645672 1.567526 -0.989095 2.414850 0.997821 3.515982 9.965549 0.478301 1.344488 -0.694364 -0.002983 -0.034867 -0.008406 0.035990 -0.001826 0.005261 0.002395 -0.014332 0.015185 -0.011756 0.003964 0.007792 1.676665 1.325402 0.147575 0.037247 2.263483 0.100115 1.441111 -0.000011 28 H -0.728270 4.595368 7.844245 0.119354 1.097754 0.80859126E+01 0.79211681E+02 1.725096 1.638871 -1.021143 2.402395 0.997283 3.415552 9.402860 0.501942 1.245638 -0.717170 -0.006741 -0.033530 -0.011300 0.036019 0.003813 0.007090 -0.002085 -0.013010 0.004229 -0.012244 0.005395 0.006848 1.746461 1.359352 0.048740 0.033561 2.253436 0.307710 1.626596 -0.000002 29 H -1.158643 6.326149 6.391520 0.130805 1.015202 0.69277882E+01 0.66426233E+02 1.741228 1.591110 -1.247491 2.300578 0.994776 3.609738 10.399504 0.466148 1.370367 -0.688324 -0.013285 -0.010795 -0.036362 0.040190 0.007264 0.006296 0.003400 -0.023768 0.020359 -0.018407 0.004140 0.014266 1.830712 1.523996 -0.031645 0.390750 1.492024 0.132205 2.476118 -0.000005 30 H 2.522906 -1.922337 7.077168 0.092873 1.031219 0.70314693E+01 0.67700216E+02 1.762982 1.603630 -1.154234 2.328593 0.995246 3.729137 10.780839 0.463841 1.371492 -0.687888 -0.009078 0.034177 -0.031725 0.047508 -0.001568 0.004205 -0.007692 -0.013405 0.027975 -0.012187 -0.002741 0.014928 1.861915 1.471561 -0.146271 0.190844 2.067996 -0.552309 2.046187 -0.000008 31 C 6.250000 5.025775 0.116832 0.673630 22.420084 0.22705113E+03 0.46113697E+04 7.436603 5.428712 -0.126560 2.037579 0.999126 21.501672 60.551496 0.619582 0.486745 -1.007158 0.080691 -0.014030 0.006316 0.082145 0.002827 -0.001321 -0.062248 -0.151955 -0.008790 -0.074566 -0.036836 0.111402 8.846165 12.906679 -0.582775 -0.082942 5.772552 2.190113 7.859265 0.000014 32 C 4.747930 5.110941 0.056646 -0.029875 35.140211 0.43290047E+03 0.10085769E+05 9.290288 6.895505 0.185262 2.070080 0.999482 26.938814 75.110251 0.638278 0.411884 -1.075674 -0.051684 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-0.026133 -0.015342 0.000949 0.014393 9.532817 4.983809 0.708045 1.856921 12.193716 0.836986 11.420925 -0.000001 71 C 0.387659 5.120085 11.687890 -0.124411 32.557626 0.46281550E+03 0.11115641E+05 9.039559 7.339139 -0.201930 1.914584 0.997692 30.010454 88.845206 0.584340 0.436429 -1.045792 0.009055 0.021879 0.003150 0.023887 -0.011418 -0.000970 -0.002525 0.020311 -0.002680 -0.015339 -0.000390 0.015729 9.847223 5.657813 1.005800 1.993238 12.579900 0.653720 11.303956 -0.000005 72 C 0.035759 4.771413 10.411002 -0.138990 32.419412 0.45603272E+03 0.10880082E+05 8.890810 7.193296 0.020758 1.978154 0.999253 29.912296 87.409837 0.603363 0.425492 -1.055573 -0.002822 0.011412 -0.011297 0.016304 -0.006918 0.005339 0.008316 -0.006001 -0.025011 -0.015596 0.002875 0.012721 9.677659 5.488542 0.297612 2.228825 11.169263 -1.402052 12.375173 -0.000013 73 C -0.176815 5.767550 9.420883 0.055827 32.466216 0.40308248E+03 0.92447698E+04 8.819320 6.694789 0.036775 2.027593 0.999326 26.202909 72.995808 0.640461 0.416976 -1.070081 -0.004744 -0.024580 -0.002442 0.025153 -0.004833 0.000593 -0.010881 -0.006579 0.018473 -0.010999 -0.004020 0.015019 10.027153 5.315833 -0.006111 3.013239 10.618191 -1.281940 14.147434 -0.000003 74 C -0.612000 5.477047 8.115672 -0.078958 29.846031 0.39380958E+03 0.90389943E+04 8.382499 6.639683 0.112689 2.026004 0.999575 28.121236 80.072996 0.635671 0.419797 -1.061270 -0.003147 0.008141 0.000957 0.008781 0.010695 -0.008576 0.000564 0.028437 -0.059703 -0.021926 -0.007117 0.029043 9.254679 5.165791 -0.347898 2.559342 9.769538 -0.426096 12.828707 0.000002 75 C -0.860732 6.499962 7.255366 -0.119971 31.529989 0.42059375E+03 0.98226747E+04 8.751041 6.903337 0.082763 2.018493 0.998993 28.575673 82.316187 0.617238 0.424900 -1.057123 0.003191 -0.002447 0.015015 0.015544 0.011315 -0.000458 0.006019 0.012009 -0.005601 -0.014272 0.000039 0.014233 9.719874 5.671636 -0.350874 2.775988 11.070933 -0.469536 12.417052 -0.000010 76 C -0.661045 7.814942 7.682569 0.123798 26.891042 0.33037521E+03 0.72916431E+04 7.971302 6.188216 0.135269 2.069648 0.999596 25.733941 72.972417 0.638460 0.434665 -1.047113 0.012993 -0.008669 0.048642 0.051088 -0.020886 -0.029439 -0.020878 0.098591 -0.025266 -0.063242 -0.003340 0.066583 8.952682 5.399505 0.246720 2.615709 10.074190 -0.228277 11.384352 -0.000016 77 C 0.001061 7.125471 9.770198 0.123809 33.332203 0.39962442E+03 0.92071193E+04 9.162826 6.804230 -0.198595 1.948980 0.999218 26.551920 75.773672 0.611924 0.434447 -1.052096 -0.018427 0.041809 -0.045783 0.064681 -0.009064 -0.019349 -0.013675 0.083533 0.020857 -0.050741 0.003162 0.047579 10.637239 5.690015 0.224110 3.362542 11.321022 -0.333816 14.900679 0.000001 78 C 3.752021 -2.953960 11.116713 0.129666 32.237798 0.38821941E+03 0.89074457E+04 9.022657 6.749474 -0.303461 1.919019 0.999041 26.571874 76.445076 0.606647 0.440042 -1.045486 0.004710 0.060474 0.022334 0.064638 -0.002085 -0.015884 0.031963 0.062999 -0.064409 -0.054111 0.006556 0.047555 10.432836 5.440922 0.523845 2.711399 12.246332 0.533731 13.611254 0.000005 79 N -1.767269 8.240241 0.437824 -0.367498 42.503718 0.61645369E+03 0.15573433E+05 10.163628 8.077947 -0.094011 1.958604 0.998504 30.523398 86.503356 0.610786 0.396947 -1.093720 -0.005944 0.140836 -0.146970 0.203642 0.015022 -0.022473 0.109523 0.107148 -0.134669 -0.150883 0.069682 0.081201 11.384158 6.254508 0.682057 1.989979 14.571323 2.831644 13.326644 -0.000005 80 N -0.940379 8.894030 2.900730 -0.368254 44.100475 0.60372217E+03 0.15147034E+05 10.362512 7.948628 -0.031309 1.974220 0.998850 30.428697 85.469263 0.622067 0.392445 -1.098683 0.041208 0.198979 0.054499 0.210382 -0.032576 -0.014259 -0.059012 0.196728 0.162883 -0.148812 0.069465 0.079348 11.933683 7.054619 -0.178467 3.810791 11.496193 -1.994843 17.250237 -0.000007 81 N 3.915588 -1.635775 11.363357 -0.367499 42.503754 0.61645431E+03 0.15573453E+05 10.163634 8.077951 -0.094012 1.958604 0.998504 30.523413 86.503410 0.610786 0.396947 -1.093720 0.005944 -0.140836 0.146970 0.203642 0.015022 -0.022473 0.109523 0.107147 -0.134669 -0.150883 0.069682 0.081201 11.384165 6.254511 0.682057 1.989980 14.571335 2.831645 13.326648 -0.000004 82 N 3.088698 -2.289564 8.900451 -0.368254 44.100483 0.60372232E+03 0.15147038E+05 10.362513 7.948629 -0.031310 1.974220 0.998850 30.428701 85.469276 0.622067 0.392445 -1.098683 -0.041208 -0.198979 -0.054499 0.210383 -0.032576 -0.014259 -0.059012 0.196726 0.162883 -0.148812 0.069465 0.079347 11.933684 7.054619 -0.178467 3.810790 11.496196 -1.994844 17.250237 -0.000005 83 O 6.839741 5.467612 1.131733 -0.666279 43.630261 0.65126264E+03 0.16458529E+05 9.885355 7.985965 0.070999 2.047551 0.995549 29.570535 80.231841 0.659996 0.367223 -1.130238 -0.044724 -0.055343 -0.039094 0.081187 0.013399 0.024898 -0.027782 -0.117096 0.068286 -0.079413 0.014058 0.065355 11.149169 12.286953 2.315164 4.725912 9.016427 3.677526 12.144127 -0.000012 84 O 2.261225 0.705351 10.926713 -0.681201 49.101707 0.71705449E+03 0.18556414E+05 10.734460 8.389863 -0.009660 2.009341 0.996426 30.262508 83.000804 0.642947 0.368120 -1.129919 -0.049328 0.027687 0.054441 0.078509 -0.002593 -0.020373 -0.034905 -0.114849 0.072112 -0.074547 0.002588 0.071960 12.622105 14.212387 -4.586407 -5.771265 10.354686 4.141375 13.299241 -0.000012 85 O -3.761354 7.781491 2.811041 -0.636543 42.427116 0.68864657E+03 0.17577507E+05 9.671446 8.176989 0.243063 2.109432 0.994466 29.172654 78.516774 0.659058 0.364101 -1.137185 -0.045524 0.015684 0.020316 0.052260 0.054579 0.019926 -0.022866 -0.083185 0.142508 -0.097805 0.036787 0.061017 10.819042 8.385680 -0.783182 -0.974837 7.522021 -1.170589 16.549424 -0.000026 86 O -2.648482 6.904547 4.489169 -0.635970 38.267746 0.59781196E+03 0.14771600E+05 9.071468 7.617798 0.296426 2.126248 0.996038 29.008396 77.549125 0.680954 0.364020 -1.133953 -0.027641 0.004616 0.044503 0.052592 -0.008931 0.053096 -0.007502 -0.000231 -0.232619 -0.098252 0.034141 0.064111 10.136319 13.226366 -4.397570 0.812604 8.255575 -0.586337 8.927016 -0.000008 87 O -1.270187 4.525655 3.332654 -0.627318 34.869261 0.56276301E+03 0.13698187E+05 8.494093 7.364418 0.324411 2.139716 0.995866 28.670666 76.092283 0.696283 0.361395 -1.135917 0.016604 -0.039499 0.027697 0.051020 0.013628 0.003356 0.064446 0.103750 0.069774 -0.098599 0.036827 0.061772 9.267476 9.435542 0.207668 3.786017 8.559436 0.832711 9.807449 -0.000001 88 O 0.128308 6.166605 3.783459 -0.628707 38.916251 0.63319796E+03 0.15853675E+05 9.146567 7.836280 0.285846 2.120915 0.996708 29.037985 77.838992 0.672673 0.363673 -1.135572 0.029213 -0.025844 0.027491 0.047719 0.006507 -0.075203 0.011418 -0.082117 -0.071753 -0.102778 0.046856 0.055923 10.076608 7.538970 -0.335957 0.696589 14.338314 -2.232738 8.352540 -0.000026 89 O -4.691422 1.136854 10.669448 -0.666279 43.630273 0.65126286E+03 0.16458536E+05 9.885359 7.985968 0.070998 2.047551 0.995549 29.570533 80.231848 0.659996 0.367223 -1.130238 0.044724 0.055342 0.039094 0.081187 0.013399 0.024898 -0.027782 -0.117095 0.068287 -0.079413 0.014058 0.065355 11.149173 12.286960 2.315165 4.725914 9.016430 3.677527 12.144130 -0.000012 90 O -0.112906 5.899115 0.874468 -0.681201 49.101655 0.71705356E+03 0.18556384E+05 10.734454 8.389858 -0.009659 2.009342 0.996426 30.262487 83.000733 0.642947 0.368120 -1.129919 0.049328 -0.027687 -0.054441 0.078509 -0.002593 -0.020373 -0.034905 -0.114850 0.072112 -0.074547 0.002588 0.071960 12.622097 14.212378 -4.586403 -5.771261 10.354679 4.141372 13.299234 -0.000012 91 O 5.909673 -1.177025 8.990140 -0.636542 42.427086 0.68864599E+03 0.17577488E+05 9.671440 8.176984 0.243065 2.109432 0.994466 29.172645 78.516730 0.659058 0.364101 -1.137185 0.045524 -0.015683 -0.020317 0.052261 0.054579 0.019926 -0.022866 -0.083185 0.142509 -0.097805 0.036787 0.061017 10.819034 8.385675 -0.783181 -0.974836 7.522016 -1.170588 16.549412 -0.000026 92 O 4.796801 -0.300081 7.312012 -0.635970 38.267745 0.59781194E+03 0.14771598E+05 9.071467 7.617797 0.296427 2.126248 0.996038 29.008397 77.549123 0.680954 0.364020 -1.133953 0.027641 -0.004616 -0.044503 0.052592 -0.008931 0.053096 -0.007502 -0.000231 -0.232619 -0.098252 0.034141 0.064111 10.136318 13.226365 -4.397570 0.812603 8.255574 -0.586337 8.927015 -0.000009 93 O 3.418506 2.078811 8.468527 -0.627317 34.869291 0.56276359E+03 0.13698206E+05 8.494100 7.364424 0.324409 2.139716 0.995866 28.670667 76.092313 0.696283 0.361396 -1.135916 -0.016604 0.039499 -0.027697 0.051020 0.013628 0.003356 0.064446 0.103750 0.069775 -0.098599 0.036827 0.061772 9.267484 9.435550 0.207668 3.786021 8.559445 0.832712 9.807458 -0.000001 94 O 2.020011 0.437861 8.017722 -0.628707 38.916276 0.63319849E+03 0.15853691E+05 9.146571 7.836283 0.285846 2.120915 0.996708 29.037996 77.839032 0.672673 0.363673 -1.135572 -0.029214 0.025844 -0.027492 0.047719 0.006507 -0.075203 0.011419 -0.082116 -0.071752 -0.102778 0.046856 0.055923 10.076612 7.538974 -0.335957 0.696589 14.338319 -2.232738 8.352544 -0.000027 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000683 The total net atomic charge of the unit cell is 0.000000 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= 23990 The rms potential error without charges in kcal/mol is= 3.62567 The rms potential error with partial charges in kcal/mol is= 0.62250 The RRMSE value at monopole order= 0.17169 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63342 The RRMSE value at monopole order with cloud penetration is= 0.17471 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.81091 The RRMSE value at dipole order= 0.22366 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76919 The RRMSE value at dipole order with cloud penetration= 0.21215 ****************************************************** 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.