176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.145400 0.000000 0.000000 }, { -5.831160 16.123347 0.000000 }, { -5.831160 -7.939616 14.032990 }] Mn 9.640092 -7.194573 12.900247 0.697284 Mn 6.764012 7.714688 1.815308 0.696589 Mn 7.128657 10.517169 7.608407 0.696474 Mn 9.275448 2.034426 0.090653 0.697409 Mn -4.157012 15.378304 1.132743 0.697208 Mn -1.280932 0.469043 12.217682 0.696723 Mn -1.645577 -2.333438 6.424583 0.696491 Mn -3.792368 6.149305 13.942337 0.697177 H -0.630504 5.408959 12.927190 0.088321 H 8.327134 -2.289383 13.732684 0.134593 H -6.723289 -1.333953 13.839335 0.113074 H -4.833641 -2.669601 13.766363 0.123021 H -5.096865 -4.924864 13.440798 0.091823 H 9.841757 12.190035 3.426856 0.088221 H 4.161231 5.557266 5.694587 0.134518 H 2.947924 3.983146 4.527043 0.112999 H 3.040871 3.927560 2.214406 0.122941 H 4.467994 5.366087 1.139479 0.091824 H -8.216603 7.895342 12.297109 0.088272 H 2.069327 11.455186 7.640963 0.134550 H 1.883354 12.678155 5.695991 0.113014 H 3.782053 13.266005 4.508800 0.122955 H 5.813357 12.483053 5.231499 0.091805 H 0.282455 -2.327830 11.073432 0.088281 H 10.419037 3.844179 4.769813 0.134544 H 11.486682 2.002520 5.653892 0.113025 H 11.570577 0.023436 4.455474 0.123015 H 10.703172 -0.010348 2.332283 0.091809 H 6.113584 2.774772 1.105800 0.088312 H -2.844054 10.473114 0.300306 0.134570 H 12.206369 9.517684 0.193655 0.113058 H 10.316721 10.853332 0.266627 0.123005 H 10.579945 13.108595 0.592192 0.091810 H -4.358677 -4.006304 10.606134 0.088221 H 1.321849 2.626465 8.338403 0.134516 H 2.535156 4.200585 9.505947 0.113014 H 2.442209 4.256171 11.818584 0.122948 H 1.015086 2.817644 12.893511 0.091830 H 13.699683 0.288389 1.735881 0.088266 H 3.413753 -3.271455 6.392027 0.134547 H 3.599726 -4.494424 8.336999 0.113029 H 1.701027 -5.082274 9.524190 0.122955 H -0.330277 -4.299322 8.801491 0.091807 H 5.200625 10.511561 2.959558 0.088279 H -4.935957 4.339552 9.263177 0.134523 H -6.003602 6.181211 8.379098 0.112998 H -6.087497 8.160295 9.577516 0.122998 H -5.220092 8.194079 11.700707 0.091793 C -0.672087 6.326059 13.075940 0.141868 C -0.146310 8.331389 13.250791 0.220070 C 6.352912 -6.503925 13.336392 0.237001 C 7.709478 -4.908572 13.478687 0.215474 C 8.992651 -4.200169 13.527802 0.188617 C 9.091713 -2.818692 13.679359 -0.160779 C -6.809278 -2.255377 13.749524 -0.026515 C -5.681564 -3.039509 13.687778 -0.139734 C -5.854795 -4.388189 13.506753 0.080273 C 9.295559 11.685395 3.985369 0.141767 C 8.027124 10.201204 4.704139 0.220006 C 7.128616 9.074882 4.895830 0.236950 C 5.816832 7.448104 4.699648 0.215549 C 5.028142 6.392710 4.055534 0.188578 C 4.213013 5.513715 4.765603 -0.160860 C 3.488744 4.585405 4.069567 -0.026638 C 3.552919 4.533160 2.697141 -0.139840 C 4.400233 5.408820 2.067059 0.080092 C -9.093177 8.159143 12.132923 0.141842 C 6.345249 8.890644 11.195098 0.220144 C 5.361205 9.490225 10.309196 0.236912 C 4.322321 10.509447 8.796720 0.215508 C 4.092554 11.265041 7.560975 0.188582 C 2.827118 11.674186 7.145599 -0.160842 C 2.720607 12.405851 5.994893 -0.026610 C 3.841532 12.743005 5.273598 -0.139792 C 5.050901 12.279358 5.725460 0.080237 C 0.571248 -2.179171 11.944881 0.141760 C 1.535566 -2.389532 13.776327 0.220018 C 8.120322 5.112214 0.906531 0.236974 C 9.203990 4.061566 2.365120 0.215403 C 9.928239 2.958982 3.005866 0.188635 C 10.477608 3.052318 4.282869 -0.160826 C 11.104259 1.955658 4.807702 -0.026545 C 11.175223 0.782127 4.094826 -0.139783 C 10.639936 0.772755 2.831857 0.080206 C 6.155167 1.857672 0.957050 0.141861 C 5.629390 -0.147658 0.782199 0.220077 C -0.869832 14.687656 0.696598 0.236977 C -2.226398 13.092303 0.554303 0.215459 C -3.509571 12.383900 0.505188 0.188615 C -3.608633 11.002423 0.353631 -0.160798 C 12.292358 10.439108 0.283466 -0.026541 C 11.164644 11.223240 0.345212 -0.139747 C 11.337875 12.571920 0.526237 0.080257 C -3.812479 -3.501664 10.047621 0.141770 C -2.544044 -2.017473 9.328851 0.220006 C -1.645536 -0.891151 9.137160 0.236954 C -0.333752 0.735627 9.333342 0.215550 C 0.454938 1.791021 9.977456 0.188581 C 1.270067 2.670016 9.267387 -0.160857 C 1.994336 3.598326 9.963423 -0.026637 C 1.930161 3.650571 11.335849 -0.139834 C 1.082847 2.774911 11.965931 0.080106 C 14.576257 0.024588 1.900067 0.141836 C -0.862169 -0.706913 2.837892 0.220154 C 0.121875 -1.306494 3.723794 0.236903 C 1.160759 -2.325716 5.236270 0.215499 C 1.390526 -3.081310 6.472015 0.188587 C 2.655962 -3.490455 6.887391 -0.160832 C 2.762473 -4.222120 8.038097 -0.026619 C 1.641548 -4.559274 8.759392 -0.139796 C 0.432179 -4.095627 8.307530 0.080238 C 4.911832 10.362902 2.088109 0.141751 C 3.947514 10.573263 0.256663 0.220020 C -2.637242 3.071517 13.126459 0.236955 C -3.720910 4.122165 11.667870 0.215399 C -4.445159 5.224749 11.027124 0.188624 C -4.994528 5.131413 9.750121 -0.160861 C -5.621179 6.228073 9.225288 -0.026575 C -5.692143 7.401604 9.938164 -0.139793 C -5.156856 7.410976 11.201133 0.080183 N 0.392672 7.138401 12.942486 -0.406963 N -1.441206 8.263102 13.556149 -0.268171 N -1.787254 6.947622 13.438412 -0.202336 N 7.668220 -6.246872 13.212060 -0.376796 N 6.523857 -4.375448 13.729597 -0.253008 N 5.635283 -5.424280 13.626735 -0.243213 N 10.081683 -4.974962 13.418205 -0.252889 N 8.676533 10.560270 3.582482 -0.407126 N 8.223897 11.040071 5.720127 -0.268041 N 9.058829 12.012489 5.249601 -0.202359 N 6.687049 8.204704 3.968810 -0.376841 N 5.736159 7.803569 5.972441 -0.253228 N 6.605140 8.866149 6.098878 -0.243158 N 5.139396 6.325234 2.720856 -0.252820 N -9.494969 8.672102 10.955275 -0.406898 N 5.969069 8.545343 12.425511 -0.268169 N -10.056959 8.062313 13.040156 -0.202433 N 5.566812 10.034148 9.095342 -0.376687 N 3.417745 10.268081 9.732861 -0.253129 N 4.101851 9.591424 10.719941 -0.243294 N 5.191542 11.544197 6.845012 -0.252786 N 1.418774 -3.004912 12.586189 -0.407125 N 0.813622 -1.273650 13.867260 -0.268031 N 0.183134 -1.133682 12.664352 -0.202298 N 8.788456 3.955165 1.069033 -0.376907 N 8.842271 5.191522 2.952681 -0.253076 N 8.138572 5.881927 1.989176 -0.243073 N 10.029538 1.837556 2.277554 -0.252941 N 5.090408 1.045330 1.090504 -0.406967 N 6.924286 -0.079371 0.476841 -0.268125 N 7.270334 1.236109 0.594578 -0.202417 N -2.185140 14.430603 0.820930 -0.376799 N -1.040777 12.559179 0.303393 -0.253035 N -0.152203 13.608011 0.406255 -0.243168 N -4.598603 13.158693 0.614785 -0.252893 N -3.193453 -2.376539 10.450508 -0.407133 N -2.740817 -2.856340 8.312863 -0.268038 N -3.575749 -3.828758 8.783389 -0.202345 N -1.203969 -0.020973 10.064180 -0.376852 N -0.253079 0.380162 8.060549 -0.253213 N -1.122060 -0.682418 7.934112 -0.243156 N 0.343684 1.858497 11.312134 -0.252827 N 14.978049 -0.488371 3.077715 -0.406905 N -0.485989 -0.361612 1.607479 -0.268149 N 15.540039 0.121418 0.992834 -0.202453 N -0.083732 -1.850417 4.937648 -0.376696 N 2.065335 -2.084350 4.300129 -0.253122 N 1.381229 -1.407693 3.313049 -0.243272 N 0.291538 -3.360466 7.187978 -0.252787 N 4.064306 11.188643 1.446801 -0.407117 N 4.669458 9.457381 0.165730 -0.268067 N 5.299946 9.317413 1.368638 -0.202284 N -3.305376 4.228566 12.963957 -0.376860 N -3.359191 2.992209 11.080309 -0.253099 N -2.655492 2.301804 12.043814 -0.243112 N -4.546458 6.346175 11.755436 -0.252926 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 Mn 9.640092 -7.194573 12.900247 0.697284 233.230213 0.52935641E+04 0.21734190E+06 28.825600 22.528737 0.537503 1.875557 0.999097 64.098132 195.452120 0.414910 0.359548 -1.180867 -0.057740 -0.109815 -0.049494 0.133577 0.075774 0.065456 0.084627 -0.129852 -0.321246 -0.148721 -0.041461 0.190182 37.180269 39.744548 -1.985874 -11.716537 26.057977 -9.851792 45.738282 4.762717 2 Mn 6.764012 7.714688 1.815308 0.696589 233.323103 0.52961402E+04 0.21747658E+06 28.834233 22.535175 0.536889 1.875307 0.999100 64.109056 195.505637 0.414820 0.359578 -1.180828 0.111260 0.072085 -0.015010 0.133418 0.155874 -0.015851 -0.029498 0.114768 -0.117412 -0.148674 -0.040910 0.189584 37.191940 26.211624 -13.127818 0.070276 48.372958 6.715665 36.991238 4.761786 3 Mn 7.128657 10.517169 7.608407 0.696474 233.349143 0.52968334E+04 0.21751313E+06 28.836809 22.537028 0.536851 1.875279 0.999100 64.111740 195.520308 0.414790 0.359591 -1.180813 0.083481 -0.088101 0.055329 0.133387 -0.098497 0.058635 -0.114370 0.046379 -0.190235 -0.148151 -0.041302 0.189453 37.195669 28.922335 7.506347 -2.538159 31.290569 11.198419 51.374102 4.761706 4 Mn 9.275448 2.034426 0.090653 0.697409 233.212093 0.52930480E+04 0.21731519E+06 28.824229 22.527682 0.537553 1.875593 0.999097 64.095188 195.440015 0.414919 0.359549 -1.180867 -0.029993 0.050562 -0.119932 0.133566 -0.021159 0.083631 -0.073714 -0.112312 0.408859 -0.148832 -0.041111 0.189943 37.178374 54.185948 -3.995732 -5.709980 34.964116 5.908349 22.385058 4.762279 5 Mn -4.157012 15.378304 1.132743 0.697208 233.240728 0.52938757E+04 0.21735817E+06 28.826561 22.529502 0.537448 1.875531 0.999098 64.099494 195.458661 0.414900 0.359551 -1.180862 0.057742 0.109796 0.049493 0.133562 0.075766 0.065454 0.084615 -0.129811 -0.321186 -0.148700 -0.041452 0.190152 37.181456 39.745961 -1.985916 -11.716940 26.058874 -9.852034 45.739534 4.762778 6 Mn -1.280932 0.469043 12.217682 0.696723 233.305050 0.52956068E+04 0.21744869E+06 28.832561 22.533846 0.536994 1.875353 0.999100 64.106781 195.494510 0.414838 0.359572 -1.180836 -0.111282 -0.072099 0.015026 0.133446 0.155918 -0.015865 -0.029520 0.114782 -0.117468 -0.148711 -0.040932 0.189643 37.189854 26.210247 -13.127275 0.070259 48.370254 6.715215 36.989060 4.761835 7 Mn -1.645577 -2.333438 6.424583 0.696491 233.349778 0.52968447E+04 0.21751364E+06 28.836803 22.537004 0.536862 1.875281 0.999100 64.111950 195.520793 0.414792 0.359589 -1.180815 -0.083474 0.088092 -0.055326 0.133376 -0.098494 0.058629 -0.114368 0.046370 -0.190226 -0.148147 -0.041299 0.189446 37.195690 28.922276 7.506352 -2.538190 31.290580 11.198455 51.374216 4.761721 8 Mn -3.792368 6.149305 13.942337 0.697177 233.242907 0.52939606E+04 0.21736284E+06 28.827057 22.529935 0.537389 1.875518 0.999098 64.099111 195.458931 0.414888 0.359559 -1.180854 0.029976 -0.050572 0.119910 0.133546 -0.021150 0.083609 -0.073705 -0.112302 0.408689 -0.148794 -0.041090 0.189884 37.181905 54.190904 -3.996188 -5.710338 34.967573 5.908937 22.387238 4.761742 9 H -0.630504 5.408959 12.927190 0.088321 1.206022 0.81034240E+01 0.80413880E+02 1.922015 1.698460 -1.113108 2.344526 0.995601 3.738954 10.786554 0.462349 1.334976 -0.696201 0.005289 -0.048659 -0.009591 0.049877 -0.001474 -0.001048 0.004930 -0.013127 -0.046258 -0.016253 0.000996 0.015257 2.077746 1.563060 -0.009957 -0.028296 3.187646 0.314329 1.482534 0.000044 10 H 8.327134 -2.289383 13.732684 0.134593 1.209829 0.88450702E+01 0.87959706E+02 1.801933 1.687044 -1.029862 2.406873 0.997778 3.296059 8.923488 0.510436 1.206654 -0.728275 -0.028678 0.024396 0.001802 0.037695 -0.008216 0.000868 0.003323 -0.016378 -0.040301 -0.014130 -0.004422 0.018552 1.833662 2.193203 -0.413295 -0.076647 1.934719 0.062921 1.373064 0.000278 11 H -6.723289 -1.333953 13.839335 0.113074 1.049516 0.70875575E+01 0.65673558E+02 1.544095 1.434377 -0.709093 2.544870 0.999810 2.986309 7.424196 0.607227 1.088582 -0.758775 0.004440 0.039396 0.002364 0.039716 0.000249 0.000455 0.002635 -0.004145 -0.057931 -0.019539 0.007571 0.011968 1.599071 1.331622 0.120027 0.001946 2.254938 0.112616 1.210652 0.000031 12 H -4.833641 -2.669601 13.766363 0.123021 1.125082 0.78245827E+01 0.75860744E+02 1.749409 1.608043 -0.810693 2.500089 0.999641 3.294845 8.960252 0.509783 1.239268 -0.719642 0.031959 0.016515 0.001547 0.036007 -0.001378 0.003048 0.006677 -0.000209 -0.071128 -0.025203 0.011614 0.013590 1.838639 2.446886 0.463306 0.105027 1.650657 0.061752 1.418373 0.000594 13 H -5.096865 -4.924864 13.440798 0.091823 1.158037 0.83427541E+01 0.82583024E+02 1.811869 1.681114 -0.895864 2.448152 0.998557 3.506578 9.786364 0.487090 1.270328 -0.711812 0.040612 -0.023241 -0.004744 0.047031 -0.002190 -0.002733 0.001705 0.018126 -0.055201 -0.018729 -0.000024 0.018753 1.879320 2.256679 -0.485991 -0.094376 1.904298 0.082816 1.476981 0.000445 14 H 9.841757 12.190035 3.426856 0.088221 1.206487 0.81071278E+01 0.80460591E+02 1.922550 1.698874 -1.113552 2.344269 0.995588 3.740065 10.790762 0.462278 1.335016 -0.696189 0.029376 0.024335 -0.032106 0.049859 0.012426 -0.007097 -0.003098 -0.001505 0.020344 -0.016279 0.001022 0.015258 2.078373 2.107630 0.628549 -0.613277 2.024739 -0.502809 2.102750 0.000041 15 H 4.161231 5.557266 5.694587 0.134518 1.209178 0.88398014E+01 0.87897335E+02 1.801410 1.686623 -1.030247 2.406684 0.997772 3.296733 8.925841 0.510444 1.206771 -0.728232 -0.003948 -0.001502 0.037455 0.037692 0.008274 -0.007285 -0.007648 0.001158 0.034832 -0.014120 -0.004426 0.018546 1.833105 1.467430 0.122522 -0.105597 1.539542 0.051078 2.492342 0.000270 16 H 2.947924 3.983146 4.527043 0.112999 1.051163 0.71017841E+01 0.65848251E+02 1.546903 1.436768 -0.709059 2.544858 0.999810 2.987811 7.433989 0.606028 1.090026 -0.758410 -0.022143 -0.026951 0.018963 0.039702 0.014893 -0.002325 -0.000588 -0.005658 0.026181 -0.019593 0.007620 0.011973 1.602108 1.589608 0.434995 -0.281437 1.692515 -0.282661 1.524201 0.000028 17 H 3.040871 3.927560 2.214406 0.122941 1.125847 0.78312024E+01 0.75941495E+02 1.750267 1.608782 -0.810706 2.500008 0.999641 3.295728 8.963831 0.509634 1.239360 -0.719624 -0.019359 -0.025334 -0.016690 0.035988 0.018571 -0.001815 0.000719 0.001895 0.039271 -0.025222 0.011618 0.013604 1.839575 1.822061 0.473603 0.343978 1.945820 0.410961 1.750845 0.000598 18 H 4.467994 5.366087 1.139479 0.091824 1.158090 0.83433244E+01 0.82590537E+02 1.811970 1.681206 -0.895958 2.448114 0.998559 3.506689 9.786961 0.487058 1.270381 -0.711801 0.001995 -0.006646 -0.046490 0.047005 0.010411 0.001433 0.008502 -0.008188 0.042744 -0.018739 -0.000030 0.018770 1.879428 1.521106 0.043433 -0.115706 1.523643 0.081884 2.593536 0.000446 19 H -8.216603 7.895342 12.297109 0.088272 1.206611 0.81080248E+01 0.80471162E+02 1.922669 1.698965 -1.113295 2.344413 0.995594 3.739577 10.789222 0.462270 1.335012 -0.696194 0.047552 -0.014041 0.005353 0.049870 -0.005834 0.000217 -0.007691 0.024404 -0.009011 -0.016253 0.001000 0.015252 2.078506 3.007387 -0.518030 0.295430 1.615404 -0.153756 1.612729 0.000045 20 H 2.069327 11.455186 7.640963 0.134550 1.210334 0.88497970E+01 0.88019850E+02 1.802544 1.687580 -1.030162 2.406712 0.997772 3.296851 8.926757 0.510308 1.206776 -0.728245 -0.032688 -0.007625 0.017132 0.037685 -0.001926 -0.002314 -0.004674 0.027960 -0.025718 -0.014114 -0.004435 0.018549 1.834299 2.229813 0.123018 -0.390619 1.457582 -0.199405 1.815500 0.000270 21 H 1.883354 12.678155 5.695991 0.113014 1.050286 0.70940694E+01 0.65750977E+02 1.545107 1.435245 -0.709089 2.544841 0.999810 2.987047 7.427728 0.606892 1.088900 -0.758697 -0.035531 0.010707 -0.014122 0.039706 -0.002751 0.000174 -0.012481 0.022617 0.001285 -0.019548 0.007585 0.011963 1.600161 2.072948 -0.282750 0.285797 1.319694 -0.151363 1.407840 0.000030 22 H 3.782053 13.266005 4.508800 0.122955 1.125401 0.78273312E+01 0.75893582E+02 1.749671 1.608272 -0.810831 2.499970 0.999640 3.295412 8.961977 0.509775 1.239186 -0.719658 -0.004654 0.018905 -0.030272 0.035992 -0.004060 -0.003438 -0.017462 0.023764 -0.005657 -0.025195 0.011600 0.013595 1.838920 1.446602 -0.069427 0.077309 1.820242 -0.590161 2.249917 0.000602 23 H 5.813357 12.483053 5.231499 0.091805 1.158146 0.83437124E+01 0.82594939E+02 1.811991 1.681218 -0.895954 2.448104 0.998558 3.506705 9.786884 0.487071 1.270340 -0.711810 0.035668 0.010785 -0.028680 0.047022 0.001491 -0.007746 -0.013168 0.015728 0.025341 -0.018723 -0.000022 0.018745 1.879451 2.256121 0.143743 -0.477426 1.528940 -0.152272 1.853293 0.000447 24 H 0.282455 -2.327830 11.073432 0.088281 1.206082 0.81039766E+01 0.80421286E+02 1.922111 1.698540 -1.113141 2.344483 0.995596 3.739391 10.788185 0.462326 1.335010 -0.696192 -0.012888 -0.010277 -0.047064 0.049867 -0.004497 0.008990 0.005191 -0.010210 0.033897 -0.016280 0.000997 0.015283 2.077858 1.631927 0.005137 0.527346 1.557864 0.214727 3.043784 0.000041 25 H 10.419037 3.844179 4.769813 0.134544 1.211562 0.88612482E+01 0.88166282E+02 1.804305 1.689130 -1.030115 2.406768 0.997774 3.297222 8.930747 0.509843 1.207431 -0.728113 0.000063 0.030524 0.022126 0.037700 0.001147 0.007547 0.009886 -0.012240 0.032659 -0.014147 -0.004427 0.018574 1.836125 1.454845 -0.131138 0.060878 2.198546 0.445475 1.854983 0.000271 26 H 11.486682 2.002520 5.653892 0.113025 1.052047 0.71090925E+01 0.65934743E+02 1.548101 1.437787 -0.709079 2.544876 0.999810 2.987887 7.435888 0.605620 1.090451 -0.758316 0.017817 0.001727 0.035450 0.039713 -0.006734 0.011434 0.003692 -0.017002 0.019338 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1.321849 2.626465 8.338403 0.134516 1.209163 0.88396673E+01 0.87895789E+02 1.801410 1.686622 -1.030223 2.406699 0.997772 3.296703 8.925789 0.510438 1.206788 -0.728228 0.003948 0.001503 -0.037456 0.037693 0.008274 -0.007285 -0.007648 0.001158 0.034833 -0.014121 -0.004426 0.018547 1.833105 1.467430 0.122521 -0.105599 1.539541 0.051076 2.492343 0.000270 36 H 2.535156 4.200585 9.505947 0.113014 1.051115 0.71013716E+01 0.65843326E+02 1.546838 1.436712 -0.709055 2.544863 0.999810 2.987741 7.433699 0.606050 1.090005 -0.758416 0.022144 0.026951 -0.018964 0.039703 0.014892 -0.002326 -0.000589 -0.005657 0.026178 -0.019593 0.007619 0.011973 1.602038 1.589539 0.434966 -0.281417 1.692439 -0.282642 1.524136 0.000029 37 H 2.442209 4.256171 11.818584 0.122948 1.125824 0.78309930E+01 0.75938872E+02 1.750236 1.608755 -0.810695 2.500016 0.999641 3.295674 8.963617 0.509641 1.239351 -0.719626 0.019361 0.025332 0.016691 0.035988 0.018571 -0.001815 0.000720 0.001895 0.039272 -0.025222 0.011618 0.013604 1.839542 1.822029 0.473592 0.343970 1.945783 0.410950 1.750813 0.000598 38 H 1.015086 2.817644 12.893511 0.091830 1.158055 0.83430065E+01 0.82586629E+02 1.811938 1.681179 -0.895943 2.448129 0.998559 3.506619 9.786730 0.487060 1.270388 -0.711799 -0.001995 0.006647 0.046492 0.047008 0.010410 0.001434 0.008502 -0.008187 0.042747 -0.018739 -0.000032 0.018771 1.879394 1.521081 0.043431 -0.115701 1.523616 0.081883 2.593484 0.000444 39 H 13.699683 0.288389 1.735881 0.088266 1.206678 0.81085603E+01 0.80477801E+02 1.922735 1.699016 -1.113325 2.344389 0.995593 3.739700 10.789664 0.462265 1.335004 -0.696195 -0.047551 0.014038 -0.005353 0.049868 -0.005834 0.000217 -0.007692 0.024405 -0.009010 -0.016254 0.001001 0.015253 2.078582 3.007512 -0.518059 0.295448 1.615455 -0.153766 1.612781 0.000045 40 H 3.413753 -3.271455 6.392027 0.134547 1.210330 0.88497591E+01 0.88019441E+02 1.802549 1.687583 -1.030162 2.406715 0.997772 3.296837 8.926738 0.510304 1.206786 -0.728243 0.032689 0.007624 -0.017134 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0.998558 3.506653 9.786667 0.487078 1.270332 -0.711812 -0.035668 -0.010787 0.028679 0.047022 0.001491 -0.007746 -0.013168 0.015727 0.025338 -0.018723 -0.000022 0.018745 1.879415 2.256074 0.143738 -0.477412 1.528914 -0.152268 1.853257 0.000446 44 H 5.200625 10.511561 2.959558 0.088279 1.206071 0.81038843E+01 0.80420128E+02 1.922100 1.698531 -1.113127 2.344491 0.995596 3.739368 10.788097 0.462327 1.335011 -0.696192 0.012888 0.010277 0.047064 0.049867 -0.004497 0.008989 0.005192 -0.010209 0.033897 -0.016280 0.000997 0.015283 2.077846 1.631918 0.005138 0.527343 1.557856 0.214725 3.043765 0.000041 45 H -4.935957 4.339552 9.263177 0.134523 1.211699 0.88625686E+01 0.88183461E+02 1.804509 1.689311 -1.030157 2.406741 0.997773 3.297445 8.931806 0.509786 1.207510 -0.728095 -0.000063 -0.030523 -0.022124 0.037698 0.001146 0.007549 0.009886 -0.012240 0.032661 -0.014148 -0.004426 0.018574 1.836336 1.454995 -0.131165 0.060893 2.198816 0.445541 1.855198 0.000271 46 H -6.003602 6.181211 8.379098 0.112998 1.052161 0.71100818E+01 0.65946704E+02 1.548269 1.437932 -0.709083 2.544867 0.999810 2.988047 7.436624 0.605556 1.090520 -0.758298 -0.017817 -0.001727 -0.035448 0.039711 -0.006736 0.011435 0.003692 -0.017005 0.019335 -0.019609 0.007611 0.011999 1.603582 1.403550 -0.032881 0.404036 1.302172 0.033446 2.105022 0.000025 47 H -6.087497 8.160295 9.577516 0.122998 1.125022 0.78243067E+01 0.75858199E+02 1.749452 1.608105 -0.810523 2.500154 0.999642 3.294710 8.960201 0.509724 1.239408 -0.719614 -0.017243 0.027744 -0.015141 0.036004 -0.007846 0.011262 0.003763 -0.029259 0.027084 -0.025211 0.011606 0.013605 1.838670 1.627812 -0.432953 0.218402 2.240944 -0.404731 1.647256 0.000598 48 H -5.220092 8.194079 11.700707 0.091793 1.158235 0.83442998E+01 0.82600919E+02 1.811960 1.681175 -0.896242 2.447943 0.998553 3.506744 9.786504 0.487129 1.270186 -0.711843 -0.006923 0.040677 0.022559 0.047026 -0.011749 0.005563 0.005485 -0.024168 -0.008678 -0.018745 0.000000 0.018744 1.879432 1.495546 -0.118114 -0.027543 2.270935 0.489339 1.871816 0.000451 49 C -0.672087 6.326059 13.075940 0.141868 27.576431 0.31825282E+03 0.69813302E+04 8.168134 6.049282 0.075979 2.033011 0.999666 26.376815 75.360523 0.647550 0.431188 -1.045824 0.010802 0.040788 -0.006978 0.042767 -0.016879 0.028634 -0.000750 -0.071454 0.097624 -0.063836 0.020976 0.042860 9.847466 9.178959 1.405677 -0.679772 15.620763 1.916804 4.742676 0.012884 50 C -0.146310 8.331389 13.250791 0.220070 37.596487 0.35487543E+03 0.79894120E+04 10.194883 6.499530 -0.211224 1.950585 0.999632 26.048601 75.082075 0.609464 0.446395 -1.038122 -0.010749 -0.042189 -0.014141 0.045776 0.020147 0.015166 -0.013470 0.015174 0.123779 -0.046603 0.000436 0.046167 14.117397 16.100804 8.366282 -0.573729 20.541129 1.398888 5.710259 0.010864 51 C 6.352912 -6.503925 13.336392 0.237001 38.673568 0.34313319E+03 0.76569218E+04 10.383991 6.382000 -0.053503 2.004933 0.999579 25.576622 73.288759 0.616641 0.445125 -1.039326 0.050775 0.033277 -0.010639 0.061633 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0.13272560E+05 10.081236 7.520459 0.116481 2.043169 0.997819 29.140183 81.330847 0.640046 0.391048 -1.097611 0.027917 0.059854 0.154916 0.168406 -0.019607 0.029052 -0.047725 0.045362 0.057379 -0.060816 -0.008591 0.069408 12.776005 9.741333 -5.155355 3.396257 13.457546 -0.829823 15.129137 0.033175 172 N 5.299946 9.317413 1.368638 -0.202284 38.287907 0.50669234E+03 0.12156189E+05 9.462421 7.219022 0.202892 2.079404 0.999215 27.982007 76.618545 0.661926 0.385695 -1.104512 -0.121941 0.091555 -0.089515 0.176819 0.012633 0.022016 0.029499 0.006691 0.214098 -0.050060 -0.033843 0.083903 11.733821 9.092439 -5.133225 3.320867 13.470753 -1.476527 12.638270 0.031892 173 N -3.305376 4.228566 12.963957 -0.376860 48.556145 0.59753677E+03 0.14989230E+05 11.253068 7.926359 -0.014393 2.005225 0.995922 29.990218 84.893243 0.619266 0.394289 -1.094766 0.003382 -0.074193 -0.055771 0.092879 -0.001317 0.019278 -0.040927 0.029843 -0.000023 -0.051099 0.007865 0.043234 15.379831 13.450262 -9.030582 3.712995 20.764374 -2.106948 11.924858 0.030893 174 N -3.359191 2.992209 11.080309 -0.253099 36.919312 0.50460716E+03 0.12080324E+05 9.135964 7.153102 0.420645 2.113400 0.999826 29.210202 79.608064 0.672844 0.380248 -1.109672 0.083363 0.022220 0.266659 0.280268 -0.067793 -0.021750 -0.123775 0.001064 -0.489770 -0.222210 0.053261 0.168949 10.914950 8.966000 -5.354185 1.888544 14.514536 0.096651 9.264315 0.006417 175 N -2.655492 2.301804 12.043814 -0.243112 40.553035 0.53460110E+03 0.13029160E+05 9.970429 7.481681 0.035245 2.018976 0.998035 28.881733 80.315814 0.640059 0.392645 -1.097032 -0.077387 0.136534 -0.048937 0.164393 0.009275 0.016689 -0.017110 0.079878 0.131750 -0.066277 0.013027 0.053250 12.796788 10.612275 -6.719301 2.055216 16.887623 0.471436 10.890466 0.031843 176 N -4.546458 6.346175 11.755436 -0.252926 39.162700 0.53828843E+03 0.13133858E+05 9.696300 7.564682 -0.174044 1.967829 0.997609 28.312209 78.625228 0.629697 0.398655 -1.093517 -0.061681 -0.000368 -0.123141 0.137726 -0.013603 -0.036762 -0.014086 -0.035285 -0.186810 -0.079753 0.026313 0.053440 11.700985 9.097581 -5.405616 2.020221 16.401415 -0.635938 9.603959 0.037515 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.999598 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= 321833 The rms potential error without charges in kcal/mol is= 4.30566 The rms potential error with partial charges in kcal/mol is= 1.20539 The RRMSE value at monopole order= 0.27995 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18515 The RRMSE value at monopole order with cloud penetration is= 0.27525 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43575 The RRMSE value at dipole order= 0.10120 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41831 The RRMSE value at dipole order with cloud penetration= 0.09715 ****************************************************** 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.