116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.630000 0.000000 0.000000 }, { -1.657697 13.431088 0.000000 }, { -1.657697 -1.016463 13.392570 }] Ni 4.814803 8.765974 4.324461 0.488185 Ni 0.499803 3.648651 9.068109 0.488080 H 6.647436 9.851179 2.148168 0.080939 H 5.132764 8.875106 13.132754 0.116193 H 1.443213 7.104156 12.876956 0.107881 H 3.117061 7.994880 1.884335 0.085486 H 2.631211 8.510022 11.006014 0.106929 H 3.403538 7.166303 11.014050 0.129616 H 3.649673 10.442897 6.562359 0.092263 H 3.563553 10.453385 9.007843 0.113897 H 5.901047 7.012232 8.920791 0.116714 H 5.883039 6.998665 6.657447 0.088659 H 4.512604 9.626667 11.176100 0.113654 H 5.312499 8.302289 11.283240 0.085864 H 2.982170 11.018153 3.407070 0.080944 H 4.496842 -0.008800 3.549031 0.116195 H -0.443607 0.112240 5.334261 0.107883 H 6.512545 11.140746 5.278012 0.085489 H 6.998395 2.084212 4.074020 0.106928 H 6.226068 1.974507 5.413277 0.129615 H 5.979933 6.661403 2.482982 0.092268 H 6.066053 4.223726 2.287451 0.113900 H 3.728559 4.050102 5.725324 0.116716 H 3.746567 6.305929 5.910141 0.088663 H 5.117002 1.999122 2.947705 0.113654 H 4.317107 1.792059 4.260177 0.085864 H -1.332830 2.563446 11.244402 0.080980 H 0.181842 3.539519 0.259816 0.116222 H 3.871393 5.310469 0.515614 0.107908 H 2.197545 4.419745 11.508235 0.085521 H 2.683395 3.904603 2.386556 0.106934 H 1.911068 5.248322 2.378520 0.129612 H 1.664933 1.971728 6.830211 0.092272 H 1.751053 1.961240 4.384727 0.113905 H -0.586441 5.402393 4.471779 0.116715 H -0.568433 5.415960 6.735123 0.088666 H 0.802002 2.787958 2.216470 0.113649 H 0.002107 4.112336 2.109330 0.085863 H 2.332436 1.396472 9.985500 0.080981 H 0.817764 12.423425 9.843539 0.116222 H 5.758213 12.302385 8.058309 0.107908 H -1.197939 1.273879 8.114558 0.085522 H -1.683789 10.330413 9.318550 0.106934 H -0.911462 10.440118 7.979293 0.129612 H -0.665327 5.753222 10.909588 0.092272 H -0.751447 8.190899 11.105119 0.113905 H 1.586047 8.364523 7.667246 0.116716 H 1.568039 6.108696 7.482429 0.088667 H 0.197604 10.415503 10.444865 0.113647 H 0.997499 10.622566 9.132393 0.085864 C 5.846105 9.451341 1.647286 0.077794 C 5.976672 9.535701 0.199549 -0.247785 C 3.307749 8.010610 12.843475 0.182516 C 3.905955 8.430657 0.053570 -0.205340 C 3.844429 8.435872 1.418273 0.053341 C 3.431002 8.027387 11.383684 -0.239837 C 4.120320 9.722626 7.098062 0.059039 C 4.057477 9.705849 8.557852 -0.237918 C 4.692732 8.661125 9.227481 0.162990 C 5.376252 7.734528 8.517675 -0.192370 C 5.436462 7.782450 7.178418 0.064862 C 4.522381 8.770528 10.794411 -0.230629 C -0.720342 8.460542 4.632490 0.444319 C 3.783501 11.487339 3.843668 0.077792 C 3.652934 12.937309 3.869113 -0.247789 C 6.321857 0.214225 4.432941 0.182522 C 5.723651 12.999239 4.982036 -0.205348 C 5.785177 11.638845 4.873556 0.053340 C 6.198604 1.671099 4.526689 -0.239838 C 5.509286 6.072726 3.160647 0.059049 C 5.572129 4.615853 3.066899 -0.237925 C 4.936874 3.869080 4.057949 0.162987 C 4.253354 4.506726 5.035606 -0.192364 C 4.193144 5.845769 5.089177 0.064854 C 5.107225 2.314923 3.830275 -0.230629 C 1.719948 8.435713 4.605705 0.444318 C -0.531499 2.963284 11.745284 0.077809 C -0.662066 2.878924 13.193021 -0.247796 C 2.006857 4.404015 0.549095 0.182520 C 1.408651 3.983968 13.339000 -0.205319 C 1.470177 3.978753 11.974297 0.053348 C 1.883604 4.387238 2.008885 -0.239836 C 1.194286 2.691999 6.294508 0.059052 C 1.257129 2.708776 4.834718 -0.237904 C 0.621874 3.753500 4.165089 0.163002 C -0.061646 4.680097 4.874895 -0.192374 C -0.121856 4.632175 6.214152 0.064885 C 0.792225 3.644097 2.598159 -0.230624 C 6.034948 3.954083 8.760080 0.444255 C 1.531105 0.927286 9.548902 0.077809 C 1.661672 -0.522684 9.523457 -0.247793 C -1.007251 12.200400 8.959629 0.182520 C -0.409045 -0.584614 8.410534 -0.205318 C -0.470571 0.775780 8.519014 0.053348 C -0.883998 10.743526 8.865881 -0.239835 C -0.194680 6.341899 10.231923 0.059052 C -0.257523 7.798772 10.325671 -0.237901 C 0.377732 8.545545 9.334621 0.163002 C 1.061252 7.907899 8.356964 -0.192374 C 1.121462 6.568856 8.303393 0.064887 C 0.207381 10.099702 9.562295 -0.230623 C 3.594658 3.978912 8.786865 0.444254 N 4.820803 8.890841 2.219149 -0.206370 N 4.780281 8.748824 6.479325 -0.214241 N 6.865096 8.687166 4.424905 -0.507977 N 4.808803 10.874698 4.359282 -0.206365 N 4.849325 6.615991 4.178482 -0.214247 N 2.764510 8.659853 4.395441 -0.507975 N 0.499803 7.998809 5.035606 -0.489293 N 0.493803 3.523784 11.173421 -0.206358 N 0.534325 3.665801 6.913245 -0.214254 N -1.550490 3.727459 8.967665 -0.507979 N 0.505803 1.539927 9.033288 -0.206359 N 0.465281 5.798634 9.214088 -0.214254 N 2.550096 3.754772 8.997129 -0.507979 N 4.814803 4.415816 8.356964 -0.489320 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 Ni 4.814803 8.765974 4.324461 0.488185 113.328977 0.17923138E+04 0.56367718E+05 19.182131 13.963142 0.913326 2.108141 0.990876 52.088493 140.910124 0.477426 0.407928 -1.139435 -0.000001 -0.003084 0.002857 0.004204 -0.003153 -0.003406 -0.005413 0.191861 -0.192608 -0.069542 -0.058599 0.128141 25.179808 25.758785 -0.396590 -0.427803 24.848635 0.548350 24.932003 1.505794 2 Ni 0.499803 3.648651 9.068109 0.488080 113.316942 0.17920457E+04 0.56358362E+05 19.182599 13.963386 0.913522 2.108172 0.990876 52.086115 140.912223 0.477346 0.408003 -1.139358 -0.000000 0.003089 -0.002863 0.004212 -0.003151 -0.003397 -0.005396 0.191862 -0.193728 -0.069635 -0.058693 0.128328 25.180600 25.759949 -0.396545 -0.427794 24.849307 0.548414 24.932542 1.502597 3 H 6.647436 9.851179 2.148168 0.080939 1.831565 0.14919220E+02 0.16879086E+03 2.349464 2.163519 -1.407736 2.180160 0.994517 4.069575 11.686347 0.460147 1.176539 -0.734143 0.047493 0.024143 0.018054 0.056254 0.019472 -0.001400 0.001015 0.028584 -0.004899 -0.023446 -0.001548 0.024994 2.435635 2.600511 0.417574 0.676656 2.038405 0.340460 2.667989 -0.000137 4 H 5.132764 8.875106 13.132754 0.116193 1.412609 0.10893226E+02 0.11352917E+03 1.936514 1.818072 -1.256975 2.253334 0.996676 3.663796 9.984376 0.516485 1.137882 -0.742869 0.028835 0.012227 -0.017856 0.036052 0.017366 0.003813 -0.000999 0.027331 0.010601 -0.024104 0.003251 0.020853 1.980694 2.112132 0.307980 -0.425847 1.541531 -0.181052 2.288420 -0.000096 5 H 1.443213 7.104156 12.876956 0.107881 1.518560 0.12108839E+02 0.13126115E+03 2.119889 1.981255 -1.571119 2.110808 0.992807 4.123253 11.952286 0.464797 1.215652 -0.721336 -0.029245 -0.009246 -0.019615 0.036408 0.012593 -0.003849 0.000541 0.034645 0.016058 -0.024192 0.004592 0.019600 2.175589 2.364693 0.370431 0.628577 1.783895 0.191517 2.378179 -0.000166 6 H 3.117061 7.994880 1.884335 0.085486 1.381324 0.10603210E+02 0.11166760E+03 2.041012 1.895915 -1.205492 2.285266 0.995064 3.910114 11.330382 0.457493 1.271252 -0.710248 -0.034459 -0.023657 0.024657 0.048528 0.016829 0.001195 -0.004018 0.020889 0.003311 -0.021113 0.001812 0.019301 2.114711 2.250643 0.436350 -0.515173 1.868161 -0.275552 2.225328 0.000035 7 H 2.631211 8.510022 11.006014 0.106929 1.135485 0.90966677E+01 0.92850227E+02 1.842968 1.790872 -1.160511 2.312576 0.994086 3.895839 11.371635 0.453866 1.322142 -0.698391 -0.008280 0.025989 -0.012698 0.030087 -0.007301 -0.001476 -0.004312 -0.011788 -0.018984 -0.009716 -0.003392 0.013108 1.875536 2.198235 -0.268746 0.355685 1.580886 -0.258683 1.847486 -0.000132 8 H 3.403538 7.166303 11.014050 0.129616 0.886951 0.67273352E+01 0.63211567E+02 1.530078 1.520278 -0.646564 2.579076 0.999932 3.265020 8.927356 0.505963 1.288351 -0.708104 0.007175 -0.024540 -0.014082 0.029189 0.001864 -0.003391 0.003634 -0.009582 -0.010063 -0.007718 -0.000001 0.007718 1.526520 1.325052 0.070920 -0.035829 1.754017 0.203980 1.500492 -0.000126 9 H 3.649673 10.442897 6.562359 0.092263 1.591350 0.12779289E+02 0.14066128E+03 2.224744 2.067301 -1.390817 2.198480 0.994728 4.071320 11.962484 0.443717 1.254099 -0.714454 -0.025754 0.036147 -0.026030 0.051454 -0.015574 0.000495 -0.000594 -0.016306 -0.004070 -0.016901 -0.001386 0.018287 2.306198 2.005706 -0.346945 0.271619 2.567830 -0.653977 2.345057 -0.000053 10 H 3.563553 10.453385 9.007843 0.113897 1.353800 0.10793489E+02 0.11310085E+03 1.942530 1.860484 -1.164410 2.299153 0.997211 3.720620 10.426290 0.486050 1.202601 -0.727033 -0.018309 0.027650 0.014625 0.036244 -0.015957 -0.002171 -0.001839 -0.022261 0.035670 -0.025606 0.011859 0.013747 1.958108 1.974847 -0.348298 -0.236351 2.103981 0.230313 1.795494 0.000413 11 H 5.901047 7.012232 8.920791 0.116714 1.149508 0.88575781E+01 0.90400711E+02 1.887218 1.796296 -1.468865 2.172390 0.991964 4.025109 12.002750 0.439316 1.366067 -0.688180 0.022511 -0.029849 0.005703 0.037818 -0.020855 -0.007696 -0.002504 -0.006806 0.023126 -0.026628 0.008332 0.018296 1.918954 1.923881 -0.436189 0.242747 2.077344 -0.257683 1.755637 0.000152 12 H 5.883039 6.998665 6.657447 0.088659 1.297235 0.99835472E+01 0.10489107E+03 2.038139 1.895683 -1.504861 2.141588 0.991680 4.314538 13.014975 0.431892 1.349826 -0.690870 0.023557 -0.043009 -0.023355 0.054315 -0.023106 -0.004333 0.003925 -0.014350 0.022901 -0.028050 0.005471 0.022579 2.141217 1.938362 -0.413085 -0.275666 2.351761 0.572450 2.133529 0.000793 13 H 4.512604 9.626667 11.176100 0.113654 1.144711 0.91997848E+01 0.92662744E+02 1.761275 1.736307 -0.831821 2.479159 0.998861 3.423584 9.418048 0.494848 1.228872 -0.722834 -0.010081 0.021858 0.020005 0.031298 0.002385 -0.002886 0.003959 -0.006197 -0.006515 -0.006841 0.000640 0.006201 1.754448 1.477048 0.046362 -0.049836 2.026552 0.123366 1.759743 -0.000222 14 H 5.312499 8.302289 11.283240 0.085864 1.306514 0.10760511E+02 0.11297844E+03 1.908346 1.854737 -1.141497 2.290412 0.997009 3.990529 11.294428 0.486609 1.198845 -0.725610 0.002165 -0.027078 0.019873 0.033658 -0.005445 0.004049 -0.002416 -0.013420 -0.012842 -0.008833 -0.002804 0.011637 1.929140 2.225972 -0.248401 0.095652 1.567493 -0.150806 1.993954 -0.000009 15 H 2.982170 11.018153 3.407070 0.080944 1.831608 0.14919659E+02 0.16879708E+03 2.349495 2.163545 -1.407756 2.180147 0.994516 4.069640 11.686581 0.460146 1.176534 -0.734143 -0.047492 -0.016173 -0.025437 0.056250 -0.002871 0.019307 0.001895 0.016965 -0.039762 -0.023443 -0.001550 0.024993 2.435668 2.600543 0.643124 0.467592 2.613040 0.384077 2.093419 -0.000135 16 H 4.496842 -0.008800 3.549031 0.116195 1.412619 0.10893337E+02 0.11353079E+03 1.936535 1.818091 -1.256971 2.253337 0.996675 3.663813 9.984490 0.516478 1.137894 -0.742866 -0.028833 0.018730 -0.010840 0.036051 0.002488 0.017603 0.000443 0.008322 -0.046420 -0.024102 0.003251 0.020851 1.980718 2.112157 -0.447942 0.274873 2.311499 -0.122617 1.518497 -0.000095 17 H -0.443607 0.112240 5.334261 0.107883 1.518553 0.12108772E+02 0.13126028E+03 2.119884 1.981251 -1.571108 2.110814 0.992807 4.123246 11.952268 0.464797 1.215654 -0.721336 0.029243 0.018859 0.010703 0.036406 -0.004790 0.012265 0.002448 0.009520 -0.059312 -0.024190 0.004591 0.019599 2.175584 2.364688 0.598738 0.416938 2.345866 0.234169 1.816200 -0.000166 18 H 6.512545 11.140746 5.278012 0.085489 1.381307 0.10603047E+02 0.11166541E+03 2.040992 1.895898 -1.205472 2.285276 0.995065 3.910086 11.330262 0.457496 1.271249 -0.710249 0.034457 -0.026375 0.021723 0.048527 -0.000082 0.016870 -0.003058 0.008252 -0.034593 -0.021110 0.001810 0.019300 2.114689 2.250620 -0.546710 0.396105 2.264846 -0.245440 1.828602 0.000036 19 H 6.998395 2.084212 4.074020 0.106928 1.135483 0.90966440E+01 0.92849916E+02 1.842965 1.790870 -1.160507 2.312578 0.994087 3.895834 11.371613 0.453866 1.322142 -0.698391 0.008280 0.014628 -0.024954 0.030087 -0.000919 -0.007392 -0.005424 0.002859 0.024956 -0.009716 -0.003391 0.013107 1.875533 2.198233 0.375003 -0.241056 1.884997 -0.235601 1.543369 -0.000132 20 H 6.226068 1.974507 5.413277 0.129615 0.886953 0.67273537E+01 0.63211774E+02 1.530079 1.520279 -0.646565 2.579075 0.999932 3.265023 8.927362 0.505963 1.288350 -0.708104 -0.007175 0.012184 0.025536 0.029189 -0.003522 0.001602 0.002851 0.000732 0.020881 -0.007718 -0.000001 0.007718 1.526521 1.325053 -0.041093 0.068006 1.471159 0.182512 1.783352 -0.000125 21 H 5.979933 6.661403 2.482982 0.092268 1.591425 0.12780034E+02 0.14067149E+03 2.224804 2.067352 -1.390881 2.198445 0.994728 4.071429 11.962880 0.443715 1.254089 -0.714455 0.025752 0.028689 -0.034075 0.051452 0.001670 -0.015491 -0.001356 -0.006266 0.026055 -0.016901 -0.001386 0.018287 2.306261 2.005756 0.297108 -0.325406 2.445106 -0.663325 2.467923 -0.000051 22 H 6.066053 4.223726 2.287451 0.113900 1.353837 0.10793877E+02 0.11310607E+03 1.942570 1.860522 -1.164439 2.299136 0.997211 3.720690 10.426577 0.486043 1.202606 -0.727032 0.018309 -0.012491 -0.028676 0.036243 -0.000957 -0.016076 -0.001314 -0.029205 0.014835 -0.025606 0.011858 0.013747 1.958149 1.974889 -0.209321 -0.365198 1.762537 0.204401 2.137021 0.000415 23 H 3.728559 4.050102 5.725324 0.116716 1.149516 0.88576521E+01 0.90401652E+02 1.887226 1.796302 -1.468869 2.172387 0.991964 4.025124 12.002805 0.439316 1.366065 -0.688181 -0.022512 -0.007945 0.029331 0.037818 -0.006095 -0.021378 -0.001859 -0.015297 -0.002347 -0.026628 0.008331 0.018296 1.918962 1.923888 0.275064 -0.416571 1.796377 -0.279012 2.036620 0.000152 24 H 3.746567 6.305929 5.910141 0.088663 1.297246 0.99836587E+01 0.10489252E+03 2.038146 1.895690 -1.504867 2.141584 0.991680 4.314563 13.015060 0.431892 1.349820 -0.690871 -0.023556 0.020032 0.044653 0.054314 -0.002571 -0.023368 0.004202 -0.018009 0.011926 -0.028050 0.005472 0.022578 2.141225 1.938369 -0.243614 -0.432764 2.048390 0.549425 2.436917 0.000794 25 H 5.117002 1.999122 2.947705 0.113654 1.144722 0.91999073E+01 0.92664377E+02 1.761292 1.736324 -0.831825 2.479157 0.998861 3.423607 9.418161 0.494843 1.228880 -0.722832 0.010081 -0.018293 -0.023309 0.031298 -0.003059 0.002160 0.003435 0.000719 0.014234 -0.006842 0.000641 0.006201 1.754466 1.477062 -0.053202 0.042458 1.742671 0.101819 2.043665 -0.000221 26 H 4.317107 1.792059 4.260177 0.085864 1.306523 0.10760606E+02 0.11297976E+03 1.908359 1.854749 -1.141503 2.290408 0.997009 3.990552 11.294535 0.486606 1.198850 -0.725608 -0.002165 -0.021865 0.025497 0.033658 0.004449 -0.005123 -0.003380 -0.000729 0.025231 -0.008833 -0.002804 0.011637 1.929154 2.225988 0.114178 -0.240453 2.014288 -0.116898 1.547185 -0.000009 27 H -1.332830 2.563446 11.244402 0.080980 1.831456 0.14918076E+02 0.16877388E+03 2.349312 2.163388 -1.407725 2.180169 0.994516 4.069431 11.685612 0.460179 1.176487 -0.734154 -0.047491 -0.024141 -0.018058 0.056252 0.019477 -0.001401 0.001014 0.028579 -0.004896 -0.023449 -0.001547 0.024996 2.435471 2.600334 0.417533 0.676591 2.038281 0.340427 2.667799 -0.000230 28 H 0.181842 3.539519 0.259816 0.116222 1.412548 0.10892644E+02 0.11352127E+03 1.936426 1.817997 -1.256942 2.253353 0.996676 3.663718 9.983990 0.516509 1.137849 -0.742876 -0.028833 -0.012228 0.017856 0.036051 0.017367 0.003814 -0.000998 0.027327 0.010598 -0.024103 0.003250 0.020853 1.980602 2.112029 0.307956 -0.425811 1.541471 -0.181036 2.288305 -0.000120 29 H 3.871393 5.310469 0.515614 0.107908 1.518543 0.12108683E+02 0.13125906E+03 2.119868 1.981237 -1.571108 2.110816 0.992807 4.123229 11.952206 0.464800 1.215646 -0.721337 0.029244 0.009247 0.019617 0.036408 0.012594 -0.003847 0.000541 0.034644 0.016061 -0.024192 0.004593 0.019599 2.175567 2.364669 0.370426 0.628567 1.783880 0.191514 2.378153 -0.000174 30 H 2.197545 4.419745 11.508235 0.085521 1.381275 0.10602749E+02 0.11166150E+03 2.040954 1.895866 -1.205455 2.285289 0.995065 3.910028 11.330056 0.457502 1.271242 -0.710249 0.034456 0.023655 -0.024660 0.048528 0.016828 0.001194 -0.004017 0.020883 0.003311 -0.021110 0.001811 0.019299 2.114649 2.250575 0.436330 -0.515151 1.868110 -0.275540 2.225262 -0.000020 31 H 2.683395 3.904603 2.386556 0.106934 1.135472 0.90965402E+01 0.92848635E+02 1.842957 1.790862 -1.160509 2.312580 0.994086 3.895817 11.371567 0.453866 1.322146 -0.698390 0.008281 -0.025990 0.012698 0.030088 -0.007301 -0.001476 -0.004312 -0.011788 -0.018988 -0.009716 -0.003392 0.013108 1.875524 2.198221 -0.268743 0.355681 1.580878 -0.258681 1.847474 -0.000130 32 H 1.911068 5.248322 2.378520 0.129612 0.886959 0.67274096E+01 0.63212457E+02 1.530088 1.520288 -0.646568 2.579073 0.999932 3.265039 8.927429 0.505960 1.288354 -0.708103 -0.007174 0.024541 0.014081 0.029189 0.001864 -0.003390 0.003634 -0.009582 -0.010066 -0.007717 -0.000001 0.007718 1.526531 1.325061 0.070922 -0.035829 1.754029 0.203982 1.500502 -0.000096 33 H 1.664933 1.971728 6.830211 0.092272 1.591389 0.12779663E+02 0.14066646E+03 2.224778 2.067329 -1.390863 2.198459 0.994727 4.071365 11.962669 0.443715 1.254097 -0.714454 0.025755 -0.036146 0.026033 0.051454 -0.015575 0.000495 -0.000594 -0.016307 -0.004067 -0.016903 -0.001385 0.018288 2.306234 2.005736 -0.346953 0.271627 2.567873 -0.653993 2.345093 -0.000098 34 H 1.751053 1.961240 4.384727 0.113905 1.353792 0.10793429E+02 0.11310030E+03 1.942538 1.860492 -1.164415 2.299153 0.997211 3.720622 10.426369 0.486043 1.202617 -0.727029 0.018309 -0.027652 -0.014626 0.036246 -0.015958 -0.002171 -0.001839 -0.022263 0.035671 -0.025608 0.011859 0.013748 1.958116 1.974857 -0.348301 -0.236353 2.103991 0.230314 1.795501 0.000417 35 H -0.586441 5.402393 4.471779 0.116715 1.149502 0.88575300E+01 0.90400158E+02 1.887217 1.796296 -1.468864 2.172392 0.991964 4.025105 12.002760 0.439314 1.366074 -0.688179 -0.022513 0.029848 -0.005704 0.037819 -0.020855 -0.007696 -0.002504 -0.006807 0.023126 -0.026628 0.008333 0.018296 1.918952 1.923880 -0.436188 0.242746 2.077340 -0.257681 1.755636 0.000168 36 H -0.568433 5.415960 6.735123 0.088666 1.297270 0.99838689E+01 0.10489526E+03 2.038168 1.895707 -1.504887 2.141572 0.991680 4.314598 13.015193 0.431891 1.349816 -0.690872 -0.023559 0.043005 0.023358 0.054315 -0.023108 -0.004334 0.003925 -0.014348 0.022907 -0.028052 0.005473 0.022580 2.141251 1.938391 -0.413097 -0.275675 2.351800 0.572467 2.133562 0.000783 37 H 0.802002 2.787958 2.216470 0.113649 1.144735 0.92000714E+01 0.92666689E+02 1.761330 1.736360 -0.831832 2.479156 0.998861 3.423628 9.418334 0.494828 1.228908 -0.722826 0.010081 -0.021859 -0.020004 0.031299 0.002385 -0.002886 0.003959 -0.006196 -0.006514 -0.006841 0.000641 0.006200 1.754504 1.477090 0.046364 -0.049839 2.026622 0.123372 1.759799 -0.000212 38 H 0.002107 4.112336 2.109330 0.085863 1.306531 0.10760702E+02 0.11298107E+03 1.908370 1.854760 -1.141523 2.290400 0.997009 3.990576 11.294633 0.486603 1.198853 -0.725608 -0.002166 0.027079 -0.019872 0.033658 -0.005445 0.004047 -0.002416 -0.013421 -0.012843 -0.008832 -0.002805 0.011637 1.929165 2.226006 -0.248408 0.095653 1.567513 -0.150810 1.993976 0.000004 39 H 2.332436 1.396472 9.985500 0.080981 1.831438 0.14917899E+02 0.16877138E+03 2.349299 2.163377 -1.407716 2.180175 0.994517 4.069406 11.685526 0.460179 1.176490 -0.734154 0.047491 0.016180 0.025440 0.056253 -0.002870 0.019316 0.001897 0.016958 -0.039759 -0.023450 -0.001546 0.024997 2.435457 2.600319 0.643047 0.467537 2.612797 0.384029 2.093256 -0.000229 40 H 0.817764 12.423425 9.843539 0.116222 1.412529 0.10892458E+02 0.11351875E+03 1.936402 1.817977 -1.256936 2.253356 0.996676 3.663690 9.983861 0.516514 1.137842 -0.742878 0.028834 -0.018730 0.010842 0.036052 0.002488 0.017606 0.000444 0.008323 -0.046417 -0.024104 0.003250 0.020854 1.980576 2.112002 -0.447887 0.274842 2.311318 -0.122602 1.518410 -0.000121 41 H 5.758213 12.302385 8.058309 0.107908 1.518514 0.12108389E+02 0.13125502E+03 2.119839 1.981212 -1.571084 2.110829 0.992807 4.123173 11.951984 0.464804 1.215645 -0.721338 -0.029245 -0.018861 -0.010706 0.036409 -0.004789 0.012267 0.002448 0.009519 -0.059317 -0.024193 0.004593 0.019600 2.175536 2.364633 0.598718 0.416924 2.345810 0.234160 1.816165 -0.000174 42 H -1.197939 1.273879 8.114558 0.085522 1.381269 0.10602695E+02 0.11166075E+03 2.040947 1.895860 -1.205452 2.285291 0.995065 3.910015 11.329999 0.457503 1.271240 -0.710250 -0.034457 0.026380 -0.021722 0.048528 -0.000083 0.016871 -0.003058 0.008249 -0.034593 -0.021111 0.001812 0.019300 2.114641 2.250567 -0.546692 0.396091 2.264792 -0.245431 1.828564 -0.000020 43 H -1.683789 10.330413 9.318550 0.106934 1.135473 0.90965492E+01 0.92848740E+02 1.842957 1.790863 -1.160510 2.312579 0.994086 3.895816 11.371561 0.453866 1.322145 -0.698391 -0.008281 -0.014628 0.024954 0.030088 -0.000919 -0.007392 -0.005424 0.002861 0.024959 -0.009716 -0.003392 0.013108 1.875525 2.198221 0.374999 -0.241054 1.884989 -0.235600 1.543364 -0.000130 44 H -0.911462 10.440118 7.979293 0.129612 0.886961 0.67274366E+01 0.63212785E+02 1.530092 1.520292 -0.646572 2.579071 0.999932 3.265047 8.927461 0.505959 1.288355 -0.708103 0.007174 -0.012183 -0.025536 0.029189 -0.003522 0.001602 0.002851 0.000735 0.020881 -0.007717 -0.000001 0.007718 1.526535 1.325064 -0.041094 0.068007 1.471172 0.182514 1.783368 -0.000095 45 H -0.665327 5.753222 10.909588 0.092272 1.591354 0.12779312E+02 0.14066160E+03 2.224746 2.067301 -1.390836 2.198474 0.994728 4.071308 11.962448 0.443718 1.254098 -0.714454 -0.025756 -0.028695 0.034072 0.051455 0.001673 -0.015493 -0.001356 -0.006268 0.026049 -0.016904 -0.001385 0.018288 2.306200 2.005709 0.297098 -0.325395 2.445034 -0.663299 2.467858 -0.000100 46 H -0.751447 8.190899 11.105119 0.113905 1.353775 0.10793245E+02 0.11309777E+03 1.942514 1.860470 -1.164404 2.299159 0.997211 3.720586 10.426202 0.486049 1.202609 -0.727031 -0.018309 0.012492 0.028680 0.036247 -0.000957 -0.016077 -0.001312 -0.029207 0.014843 -0.025608 0.011860 0.013748 1.958092 1.974832 -0.209311 -0.365182 1.762486 0.204392 2.136958 0.000416 47 H 1.586047 8.364523 7.667246 0.116716 1.149505 0.88575607E+01 0.90400528E+02 1.887218 1.796297 -1.468871 2.172389 0.991964 4.025106 12.002757 0.439315 1.366071 -0.688179 0.022513 0.007947 -0.029331 0.037819 -0.006096 -0.021378 -0.001860 -0.015299 -0.002347 -0.026628 0.008333 0.018295 1.918953 1.923881 0.275060 -0.416566 1.796371 -0.279007 2.036609 0.000168 48 H 1.568039 6.108696 7.482429 0.088667 1.297275 0.99839119E+01 0.10489585E+03 2.038174 1.895711 -1.504897 2.141567 0.991680 4.314611 13.015249 0.431890 1.349817 -0.690871 0.023559 -0.020037 -0.044649 0.054315 -0.002573 -0.023370 0.004203 -0.018011 0.011919 -0.028052 0.005473 0.022580 2.141258 1.938396 -0.243623 -0.432779 2.048418 0.549443 2.436959 0.000783 49 H 0.197604 10.415503 10.444865 0.113647 1.144733 0.92000408E+01 0.92666267E+02 1.761325 1.736355 -0.831833 2.479156 0.998861 3.423621 9.418297 0.494830 1.228906 -0.722827 -0.010081 0.018292 0.023310 0.031299 -0.003058 0.002160 0.003434 0.000721 0.014235 -0.006840 0.000640 0.006200 1.754499 1.477087 -0.053205 0.042460 1.742702 0.101823 2.043708 -0.000214 50 H 0.997499 10.622566 9.132393 0.085864 1.306521 0.10760586E+02 0.11297946E+03 1.908355 1.854745 -1.141514 2.290405 0.997009 3.990545 11.294496 0.486607 1.198847 -0.725609 0.002166 0.021864 -0.025497 0.033658 0.004448 -0.005124 -0.003379 -0.000729 0.025234 -0.008833 -0.002805 0.011637 1.929148 2.225985 0.114178 -0.240453 2.014277 -0.116900 1.547184 0.000003 51 C 5.846105 9.451341 1.647286 0.077794 30.291212 0.37582610E+03 0.85417029E+04 8.496375 6.476275 0.120091 2.032627 0.999757 27.342865 77.940984 0.643952 0.418499 -1.060141 -0.048641 -0.020708 -0.003749 0.052998 -0.008921 0.021067 0.010659 -0.002061 -0.069749 -0.037016 0.014529 0.022488 9.885171 8.495606 2.265656 -0.020677 5.888790 -0.217688 15.271118 -0.017752 52 C 5.976672 9.535701 0.199549 -0.247785 38.574291 0.50459231E+03 0.12274947E+05 9.834486 7.406462 0.183237 2.008316 0.999859 31.250110 90.464017 0.617611 0.407673 -1.073189 0.002611 0.000720 0.013900 0.014162 0.020807 -0.011491 -0.007815 0.035375 0.052762 -0.036205 0.004399 0.031805 11.662409 8.859111 2.027048 -0.492750 5.780860 -0.381401 20.347257 -0.003562 53 C 3.307749 8.010610 12.843475 0.182516 31.124308 0.35287087E+03 0.78673653E+04 8.815903 6.358354 -0.040624 2.010189 0.999065 25.096008 70.056870 0.639422 0.429640 -1.056848 -0.001791 -0.000214 -0.030192 0.030246 -0.022610 -0.017619 -0.008080 -0.043307 0.077785 -0.049264 0.018323 0.030941 11.050205 8.429462 2.303225 -1.832083 5.496547 -1.495486 19.224605 -0.004410 54 C 3.905955 8.430657 0.053570 -0.205340 37.591900 0.47424312E+03 0.11387740E+05 9.664585 7.199618 0.121579 2.000965 0.999538 30.440326 88.271552 0.622330 0.409873 -1.069054 0.012654 -0.008132 0.002141 0.015193 -0.001390 0.010775 0.016637 0.012946 0.013775 -0.022121 0.001811 0.020310 11.440978 9.535475 2.734523 -0.638317 6.358238 -1.001000 18.429220 -0.006957 55 C 3.844429 8.435872 1.418273 0.053341 30.705750 0.36846589E+03 0.83686965E+04 8.662692 6.481860 0.028565 2.001696 0.999759 27.705157 80.053125 0.630685 0.427596 -1.049975 0.052315 0.033584 0.013628 0.063643 0.006584 -0.011561 -0.003167 0.006895 -0.115545 -0.040692 0.012006 0.028686 10.277764 8.258917 2.193539 0.105365 5.922641 -0.195301 16.651732 -0.008382 56 C 3.431002 8.027387 11.383684 -0.239837 30.328587 0.40962807E+03 0.95713337E+04 8.683853 6.777791 -0.170228 1.935768 0.998179 29.888767 88.141151 0.623312 0.420550 -1.052346 0.084994 0.039040 0.021380 0.095944 -0.001470 -0.013631 -0.010071 -0.030218 -0.047806 -0.027489 0.001854 0.025635 10.727993 8.507788 1.414960 -2.805490 6.421695 -2.069540 17.254496 -0.000257 57 C 4.120320 9.722626 7.098062 0.059039 28.182589 0.39537275E+03 0.90888341E+04 8.053524 6.627482 0.282957 2.084103 0.999801 27.554361 78.659569 0.639562 0.416602 -1.062718 0.021640 -0.045158 -0.004557 0.050282 0.010003 0.011952 -0.010616 0.009216 -0.101934 -0.039466 0.011100 0.028366 8.803590 6.183657 -2.085609 -0.197499 8.680452 -0.846639 11.546662 -0.008775 58 C 4.057477 9.705849 8.557852 -0.237918 34.848460 0.54764975E+03 0.13594229E+05 9.145472 7.727457 0.196778 2.012742 0.999554 31.579529 92.263794 0.603466 0.408885 -1.072684 -0.003360 -0.013270 -0.012725 0.018690 -0.015931 -0.020690 0.021565 -0.009895 0.060991 -0.027526 -0.016456 0.043982 9.844329 7.308065 -2.131418 -0.328111 9.073149 -1.297216 13.151775 0.005740 59 C 4.692732 8.661125 9.227481 0.162990 31.891545 0.40910366E+03 0.94648769E+04 9.007942 6.913541 -0.205878 1.957846 0.999177 26.007114 73.963440 0.604262 0.438126 -1.051660 -0.016597 -0.012658 0.022567 0.030740 0.010344 -0.016429 -0.007083 0.001479 0.124213 -0.031678 -0.015157 0.046835 10.689053 7.484858 -2.296066 -2.691229 8.028515 0.169161 16.553787 0.001741 60 C 5.376252 7.734528 8.517675 -0.192370 33.087175 0.46631423E+03 0.11212383E+05 8.997246 7.243723 -0.006521 1.963799 0.999331 30.664545 90.611304 0.603685 0.421965 -1.055430 -0.014682 0.003381 -0.011364 0.018871 -0.003180 0.004990 -0.026479 0.018319 -0.070981 -0.040175 0.014666 0.025509 9.994755 7.756442 -3.061942 -1.290546 8.742186 1.159398 13.485638 0.000634 61 C 5.436462 7.782450 7.178418 0.064862 28.971004 0.38892959E+03 0.89247074E+04 8.292941 6.638628 0.200200 2.064873 0.999750 27.324420 78.524897 0.628154 0.424930 -1.055027 -0.029935 0.052933 -0.008451 0.061396 -0.001545 0.000312 -0.002785 0.012438 -0.088577 -0.029729 0.008550 0.021179 9.320673 6.396683 -2.526690 -0.307417 8.758443 0.499558 12.806892 0.004632 62 C 4.522381 8.770528 10.794411 -0.230629 31.571544 0.43846623E+03 0.10387434E+05 8.840269 6.948621 -0.154523 1.926060 0.998751 30.455040 89.487145 0.626097 0.412945 -1.060564 -0.093137 -0.040903 -0.028105 0.105534 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0.008536 0.021174 9.320474 6.396567 -0.115340 -2.542668 12.708003 0.799362 8.856851 0.004635 101 C 0.207381 10.099702 9.562295 -0.230623 31.571531 0.43846578E+03 0.10387424E+05 8.840247 6.948601 -0.154528 1.926058 0.998751 30.455099 89.487385 0.626100 0.412943 -1.060565 -0.093136 -0.024929 -0.042910 0.105532 -0.006337 -0.016268 -0.017054 -0.028477 0.074264 -0.034851 -0.001204 0.036055 10.722703 8.698041 -3.818089 1.016190 17.110369 -1.088349 6.359698 -0.000090 102 C 3.594658 3.978912 8.786865 0.444254 35.796857 0.26456939E+03 0.55345783E+04 9.612127 5.738800 0.450635 2.181152 0.999767 23.374501 64.940411 0.627231 0.466803 -1.026608 0.052060 0.049344 -0.045939 0.085179 -0.044340 0.040493 -0.017384 -0.133363 0.146031 -0.111730 0.028138 0.083592 13.089107 26.866212 3.421202 -3.469609 6.129579 -0.544076 6.271532 -0.005295 103 N 4.820803 8.890841 2.219149 -0.206370 39.235912 0.54028465E+03 0.13276342E+05 9.901599 7.698071 -0.428469 1.878125 0.998529 28.829554 81.980113 0.606007 0.411313 -1.078338 0.000497 0.005523 -0.118964 0.119093 0.003316 0.014254 0.003198 0.006839 -0.163019 -0.056754 0.022464 0.034290 11.720390 10.588588 2.816306 0.567544 7.749336 0.037120 16.823247 0.030149 104 N 4.780281 8.748824 6.479325 -0.214241 37.387057 0.55970657E+03 0.13840330E+05 9.500211 7.797523 -0.197404 1.950850 0.998984 28.804845 81.488141 0.608045 0.407365 -1.083693 -0.002591 -0.005255 0.132469 0.132599 0.001322 0.002832 -0.006706 0.016820 -0.177801 -0.059910 0.021707 0.038203 10.675973 8.177171 -3.555357 -0.023692 11.356458 -0.128948 12.494290 0.036486 105 N 6.865096 8.687166 4.424905 -0.507977 61.940651 0.67180577E+03 0.17313396E+05 12.878237 8.555134 -0.009222 1.974555 0.997412 32.056790 91.289812 0.581737 0.408546 -1.087578 -0.081155 -0.000584 0.002289 0.081190 0.026192 -0.023676 -0.011805 -0.172620 0.153031 -0.118497 0.043257 0.075240 17.026768 32.280075 -4.395981 4.085017 9.508365 -0.633234 9.291865 0.022089 106 N 4.808803 10.874698 4.359282 -0.206365 39.235302 0.54027520E+03 0.13275990E+05 9.901297 7.697854 -0.428331 1.878178 0.998528 28.829203 81.977513 0.606036 0.411297 -1.078354 -0.000508 0.119083 0.003508 0.119136 0.013969 0.004385 -0.002736 0.085022 0.071387 -0.056789 0.022477 0.034311 11.719998 10.588322 0.352762 2.851119 16.764991 0.721410 7.806681 0.030197 107 N 4.849325 6.615991 4.178482 -0.214247 37.387362 0.55971139E+03 0.13840435E+05 9.500107 7.797437 -0.197297 1.950886 0.998984 28.805000 81.487703 0.608065 0.407353 -1.083705 0.002588 -0.132532 -0.004790 0.132644 0.002722 0.001530 -0.012709 0.095886 0.059283 -0.059940 0.021719 0.038221 10.675851 8.177098 0.245445 -3.546942 12.507033 -0.041618 11.343423 0.036549 108 N 2.764510 8.659853 4.395441 -0.507975 61.940487 0.67180371E+03 0.17313331E+05 12.878219 8.555124 -0.009217 1.974558 0.997412 32.056734 91.289633 0.581737 0.408547 -1.087578 0.081157 -0.002326 0.000413 0.081191 -0.025592 0.024322 -0.012392 -0.164672 0.176873 -0.118497 0.043275 0.075222 17.026743 32.280016 4.405963 -4.074235 9.388668 -0.642323 9.411546 0.022086 109 N 0.499803 7.998809 5.035606 -0.489293 67.814067 0.62648401E+03 0.15657489E+05 13.015633 7.794415 0.713359 2.213891 0.999687 30.241760 81.224462 0.673916 0.363654 -1.134597 0.000000 0.061344 -0.056866 0.083647 -0.000275 -0.000297 -0.044670 0.274321 -0.287895 -0.137371 -0.047773 0.185144 18.172805 37.541223 -0.143359 -0.154654 8.559184 -0.930031 8.418008 -0.000944 110 N 0.493803 3.523784 11.173421 -0.206358 39.235355 0.54027549E+03 0.13276070E+05 9.901551 7.698034 -0.428307 1.878176 0.998530 28.829274 81.979372 0.606005 0.411316 -1.078335 -0.000496 -0.005519 0.118946 0.119075 0.003309 0.014252 0.003200 0.006861 -0.163053 -0.056764 0.022466 0.034298 11.720350 10.588509 2.816264 0.567538 7.749276 0.037113 16.823266 0.029989 111 N 0.534325 3.665801 6.913245 -0.214254 37.387450 0.55971407E+03 0.13840589E+05 9.500361 7.797637 -0.197298 1.950874 0.998985 28.805049 81.489471 0.608032 0.407372 -1.083687 0.002589 0.005257 -0.132443 0.132573 0.001325 0.002832 -0.006705 0.016833 -0.177804 -0.059911 0.021701 0.038210 10.676158 8.177332 -3.555418 -0.023696 11.356620 -0.128939 12.494523 0.036319 112 N -1.550490 3.727459 8.967665 -0.507979 61.941198 0.67180414E+03 0.17313397E+05 12.878492 8.555227 -0.009124 1.974575 0.997413 32.056725 91.290650 0.581721 0.408556 -1.087568 0.081204 0.000560 -0.002263 0.081238 0.026176 -0.023661 -0.011804 -0.172601 0.153036 -0.118481 0.043256 0.075226 17.027243 32.281190 -4.396114 4.085117 9.508529 -0.633241 9.292009 0.021877 113 N 0.505803 1.539927 9.033288 -0.206359 39.235567 0.54027901E+03 0.13276193E+05 9.901630 7.698093 -0.428337 1.878164 0.998530 28.829407 81.980154 0.605998 0.411320 -1.078332 0.000494 -0.119011 -0.003495 0.119064 0.013959 0.004380 -0.002728 0.084978 0.071333 -0.056755 0.022461 0.034294 11.720449 10.588573 0.352784 2.851152 16.765863 0.721440 7.806910 0.029992 114 N 0.465281 5.798634 9.214088 -0.214254 37.387437 0.55971389E+03 0.13840595E+05 9.500394 7.797665 -0.197326 1.950864 0.998985 28.805057 81.489739 0.608027 0.407375 -1.083684 -0.002590 0.132450 0.004779 0.132561 0.002724 0.001535 -0.012701 0.095832 0.059227 -0.059903 0.021698 0.038204 10.676197 8.177357 0.245447 -3.547023 12.507520 -0.041592 11.343713 0.036321 115 N 2.550096 3.754772 8.997129 -0.507979 61.941262 0.67180496E+03 0.17313424E+05 12.878503 8.555234 -0.009128 1.974574 0.997413 32.056749 91.290760 0.581721 0.408556 -1.087568 -0.081204 0.002299 -0.000385 0.081237 -0.025574 0.024311 -0.012413 -0.164654 0.176880 -0.118481 0.043250 0.075232 17.027257 32.281216 4.406101 -4.074345 9.388823 -0.642324 9.411730 0.021878 116 N 4.814803 4.415816 8.356964 -0.489320 67.818694 0.62652429E+03 0.15658782E+05 13.016278 7.794711 0.713234 2.213836 0.999687 30.242695 81.228309 0.673896 0.363658 -1.134591 0.000000 -0.061357 0.056877 0.083663 -0.000276 -0.000298 -0.044682 0.274343 -0.287905 -0.137388 -0.047768 0.185156 18.173836 37.543556 -0.143377 -0.154670 8.559564 -0.930070 8.418389 -0.001042 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.190134 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= 33133 The rms potential error without charges in kcal/mol is= 1.95575 The rms potential error with partial charges in kcal/mol is= 0.57802 The RRMSE value at monopole order= 0.29555 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58297 The RRMSE value at monopole order with cloud penetration is= 0.29808 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49789 The RRMSE value at dipole order= 0.25458 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49290 The RRMSE value at dipole order with cloud penetration= 0.25203 ****************************************************** 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.