352 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.073300 0.000000 0.000000 }, { 6.036694 18.550167 0.000000 }, { 6.036662 0.000014 18.550177 }] Nd 16.984976 3.747885 11.816463 2.030772 Nd 15.023781 0.381029 11.238439 1.941063 Nd 10.948333 5.527220 16.008803 2.030822 Nd 8.987155 8.894076 16.586826 1.939766 Nd 13.966659 6.733720 13.022966 2.031260 Nd 12.005411 7.311927 9.656109 1.940730 Nd 7.930001 2.541384 14.802299 2.032017 Nd 18.042114 1.963363 18.169156 1.939895 Nd 7.161680 14.802296 6.733714 2.030772 Nd 9.122875 18.169152 7.311738 1.941063 Nd 13.198323 13.022961 2.541374 2.030822 Nd 15.159501 9.656105 1.963351 1.939766 Nd 10.179997 11.816461 5.527211 2.031260 Nd 12.141245 11.238254 8.894068 1.940730 Nd 16.216655 16.008797 3.747878 2.032020 Nd 6.104481 16.587003 0.381021 1.939911 H 5.822967 3.838036 8.156513 0.161724 H 6.775547 2.591464 8.119412 0.145263 H 7.542201 1.675088 10.200742 0.153482 H 8.594995 2.801083 9.909505 0.136778 H 10.867228 17.529919 14.428328 0.138351 H 11.988836 16.953008 13.502674 0.136051 H 20.874781 15.580295 12.693886 0.135005 H 21.613668 15.799188 14.062889 0.112937 H 11.668859 2.819635 12.417488 0.133873 H 12.450000 1.875432 13.398793 0.147118 H 11.001201 1.354170 10.224858 0.127546 H 11.917567 2.623001 10.172917 0.142678 H 7.081007 4.296226 9.805624 0.272163 H 10.607648 16.465137 12.016805 0.251963 H 12.047955 0.562079 11.796058 0.265123 H 5.822966 5.437055 1.118576 0.162229 H 6.775553 6.683626 1.155676 0.144828 H 13.578870 7.600017 17.624523 0.154554 H 14.631659 6.474022 17.915761 0.137584 H 10.867210 10.295353 13.396938 0.137754 H 11.988822 10.872264 14.322592 0.134588 H 20.874775 12.244977 15.131379 0.135340 H 9.540359 12.026084 13.762376 0.112358 H 17.705520 6.455470 15.407777 0.135288 H 18.486664 7.399673 14.426473 0.147591 H 17.037871 7.920935 17.600408 0.127202 H 17.954232 6.652103 17.652348 0.143356 H 13.117664 4.978878 18.019642 0.269885 H 10.607639 11.360134 15.808461 0.252023 H 18.084627 8.713026 16.029208 0.264072 H 14.877961 10.393668 13.113120 0.162176 H 15.830543 10.430768 11.866548 0.144894 H 16.597192 8.349438 10.950169 0.154548 H 17.649986 8.640677 12.076165 0.138046 H 13.885517 4.121853 8.254829 0.137645 H 15.007129 5.047506 7.677918 0.135157 H 11.819779 5.856292 6.305205 0.136472 H 12.558662 4.487290 6.524097 0.113284 H 8.650542 6.132694 12.094715 0.134788 H 9.431681 5.151390 11.150511 0.147525 H 7.982893 8.325323 10.629251 0.127129 H 8.899257 8.377264 11.898084 0.143878 H 16.135995 8.744559 13.571309 0.272104 H 13.625947 6.533374 7.190049 0.253159 H 9.029643 6.754123 9.837159 0.264575 H 14.877978 17.431603 14.712145 0.162109 H 15.830563 17.394504 15.958717 0.145419 H 10.560529 0.925666 16.875096 0.153994 H 11.613319 0.634428 15.749100 0.137235 H 13.885515 5.153237 1.020260 0.138582 H 2.933823 4.227584 1.597170 0.136147 H 11.819771 3.418798 2.969883 0.135716 H 12.558660 4.787800 2.750991 0.113058 H 14.687187 3.142410 15.730550 0.135049 H 15.468333 4.123715 16.674754 0.147410 H 14.019529 0.949782 17.196014 0.128116 H 14.935892 0.897840 15.927182 0.143967 H 10.099326 0.530546 14.253956 0.271112 H 1.552634 2.741716 2.085040 0.253062 H 15.066289 2.520981 17.988107 0.264371 H 18.323689 14.712145 10.393664 0.161724 H 17.371109 15.958717 10.430765 0.145263 H 16.604455 16.875093 8.349435 0.153482 H 15.551661 15.749098 8.640672 0.136777 H 13.279428 1.020262 4.121849 0.138350 H 12.157820 1.597173 5.047503 0.136049 H 3.271875 2.969886 5.856291 0.135004 H 2.532988 2.750993 4.487288 0.112935 H 12.477797 15.730546 6.132689 0.133873 H 11.696656 16.674749 5.151384 0.147118 H 13.145455 17.196011 8.325319 0.127546 H 12.229089 15.927180 8.377260 0.142678 H 17.065649 14.253955 8.744553 0.272163 H 13.539008 2.085044 6.533372 0.251963 H 12.098701 17.988102 6.754119 0.265122 H 18.323690 13.113126 17.431601 0.162230 H 17.371103 11.866555 17.394501 0.144828 H 10.567786 10.950164 0.925654 0.154553 H 9.514997 12.076159 0.634416 0.137586 H 13.279446 8.254828 5.153239 0.137754 H 12.157834 7.677917 4.227585 0.134587 H 3.271881 6.305204 3.418798 0.135339 H 14.606297 6.524097 4.787801 0.112358 H 6.441136 12.094711 3.142400 0.135289 H 5.659992 11.150508 4.123704 0.147589 H 7.108785 10.629246 0.949769 0.127202 H 6.192424 11.898078 0.897829 0.143359 H 11.028992 13.571303 0.530535 0.269887 H 13.539017 7.190047 2.741716 0.252021 H 6.062029 9.837155 2.520969 0.264070 H 9.268695 8.156513 5.437057 0.162175 H 8.316113 8.119413 6.683629 0.144894 H 7.549464 10.200743 7.600008 0.154548 H 6.496670 9.909504 6.474012 0.138046 H 10.261139 14.428328 10.295348 0.137645 H 9.139527 13.502675 10.872259 0.135157 H 12.326877 12.693889 12.244972 0.136472 H 11.587994 14.062891 12.026080 0.113284 H 15.496114 12.417487 6.455462 0.134788 H 14.714975 13.398791 7.399666 0.147526 H 16.163763 10.224858 7.920926 0.127130 H 15.247399 10.172917 6.652093 0.143879 H 8.010661 9.805622 4.978868 0.272104 H 10.520709 12.016807 11.360128 0.253159 H 15.117013 11.796058 8.713018 0.264575 H 9.268678 1.118578 3.838032 0.162109 H 8.316093 1.155677 2.591460 0.145419 H 13.586127 17.624515 1.675081 0.153993 H 12.533337 17.915753 2.801077 0.137235 H 10.261141 13.396944 17.529917 0.138582 H 21.212833 14.322597 16.953007 0.136143 H 12.326885 15.131383 15.580294 0.135711 H 11.587996 13.762381 15.799186 0.113052 H 9.459469 15.407771 2.819627 0.135044 H 8.678323 14.426466 1.875423 0.147410 H 10.127127 17.600399 1.354163 0.128115 H 9.210764 17.652341 2.622995 0.143966 H 14.047330 18.019635 4.296221 0.271113 H 10.520722 15.808465 16.465137 0.253050 H 9.080367 16.029200 0.562070 0.264369 C 4.923503 2.142365 8.870880 0.698368 C 6.107895 3.053364 8.651803 -0.224365 C 7.782462 2.593321 10.395519 -0.218534 C 8.040832 2.738199 11.882687 0.660677 C 5.666009 0.409041 13.225720 0.724378 C 11.223390 17.546613 13.524934 -0.217694 C 21.228531 16.253666 13.296767 -0.237716 C 20.110545 17.147785 13.756811 0.632136 C 13.670613 3.219020 12.461823 0.724970 C 12.480184 2.300230 12.525080 -0.225863 C 11.923602 1.654683 10.228568 -0.217759 C 12.620229 1.103742 9.009821 0.651033 C 4.923509 7.132725 0.404208 0.696991 C 6.107898 6.221726 0.623286 -0.224711 C 13.819126 6.681783 17.429746 -0.222361 C 14.077494 6.536905 15.942579 0.661855 C 11.702680 8.866063 14.599546 0.723167 C 11.223373 10.278658 14.300331 -0.215605 C 9.155220 11.571605 14.528499 -0.236870 C 8.037230 10.677487 14.068454 0.632788 C 7.633972 6.056085 15.363442 0.725034 C 18.516847 6.974874 15.300186 -0.228186 C 17.960271 7.620422 17.596698 -0.218416 C 12.620240 8.171349 0.265268 0.649481 C 13.978497 9.679300 11.417448 0.695929 C 15.162889 9.898378 12.328448 -0.223408 C 16.837451 8.154662 11.868403 -0.222926 C 17.095816 6.667496 12.013280 0.664056 C 14.720994 5.324462 9.684120 0.722594 C 14.241682 5.025246 8.271524 -0.215684 C 12.173525 5.253413 6.978577 -0.239702 C 11.055537 4.793369 7.872695 0.631109 C 10.652295 6.088360 12.494101 0.725260 C 9.461867 6.025103 11.575310 -0.227487 C 8.905293 8.321613 10.929764 -0.217912 C 9.601925 9.540359 10.378824 0.650118 C 13.978520 18.145971 16.407817 0.697741 C 15.162910 17.926893 15.496818 -0.224389 C 10.800787 1.120442 15.956862 -0.221121 C 11.059159 2.607609 15.811985 0.662738 C 8.684346 3.950643 18.141146 0.722869 C 2.168375 4.249844 1.003565 -0.219003 C 12.173519 4.021678 2.296512 -0.239008 C 11.055532 4.481721 1.402393 0.635175 C 16.688940 3.186745 15.331165 0.726057 C 15.498513 3.250002 16.249955 -0.228520 C 14.941929 0.953491 16.895501 -0.219077 C 21.675250 18.284913 17.446441 0.648288 C 19.223153 16.407816 9.679297 0.698368 C 18.038761 15.496817 9.898374 -0.224365 C 16.364194 15.956860 8.154658 -0.218534 C 16.105824 15.811982 6.667490 0.660677 C 18.480647 18.141140 5.324457 0.724378 C 12.923266 1.003568 5.025243 -0.217695 C 2.918125 2.296515 5.253410 -0.237716 C 4.036111 1.402396 4.793366 0.632136 C 10.476043 15.331161 6.088354 0.724971 C 11.666472 16.249951 6.025097 -0.225863 C 12.223054 16.895498 8.321609 -0.217759 C 11.526427 17.446439 9.540356 0.651033 C 19.223147 11.417456 18.145969 0.696992 C 18.038758 12.328455 17.926891 -0.224711 C 10.327530 11.868398 1.120431 -0.222361 C 10.069162 12.013276 2.607598 0.661856 C 12.443976 9.684118 3.950631 0.723166 C 12.923283 8.271523 4.249846 -0.215605 C 14.991436 6.978576 4.021678 -0.236871 C 4.036126 7.872694 4.481723 0.632787 C 16.512684 12.494096 3.186735 0.725036 C 5.629809 11.575307 3.249991 -0.228186 C 6.186385 10.929759 0.953479 -0.218416 C 11.526416 10.378832 18.284909 0.649483 C 10.168159 8.870881 7.132729 0.695929 C 8.983767 8.651803 6.221729 -0.223408 C 7.309205 10.395519 6.681774 -0.222926 C 7.050840 11.882685 6.536897 0.664056 C 9.425662 13.225719 8.866057 0.722593 C 9.904974 13.524935 10.278653 -0.215684 C 11.973131 13.296768 11.571600 -0.239701 C 13.091119 13.756812 10.677482 0.631108 C 13.494361 12.461821 6.056076 0.725259 C 14.684789 12.525078 6.974867 -0.227487 C 15.241363 10.228568 7.620413 -0.217912 C 14.544731 9.009822 8.171353 0.650118 C 10.168136 0.404210 2.142360 0.697743 C 8.983746 0.623288 3.053359 -0.224390 C 13.345869 17.429739 2.593315 -0.221120 C 13.087497 15.942572 2.738192 0.662737 C 15.462310 14.599538 0.409031 0.722878 C 21.978281 14.300337 17.546612 -0.219005 C 11.973137 14.528503 16.253665 -0.239002 C 13.091124 14.068460 17.147784 0.635171 C 7.457716 15.363436 3.219012 0.726056 C 8.648143 15.300179 2.300222 -0.228520 C 9.204727 17.596690 1.654676 -0.219088 C 2.471406 0.265268 1.103736 0.648300 N 6.710355 3.476309 9.941040 -0.396118 N 10.197158 17.019973 12.610967 -0.400727 N 12.536925 1.264017 11.483302 -0.378768 N 12.747015 5.798796 17.884226 -0.391732 N 10.197145 10.805298 15.214299 -0.400326 N 18.573594 8.011087 16.341964 -0.377188 N 15.765344 8.609142 12.751392 -0.394946 N 13.215453 5.939213 7.744884 -0.401885 N 9.518613 7.066880 10.539098 -0.379178 N 9.728676 0.665962 15.073874 -0.394359 N 13.215443 3.335878 1.530204 -0.400833 N 15.555256 2.208225 17.286168 -0.377973 N 17.436301 15.073872 8.609137 -0.396118 N 13.949498 1.530208 5.939210 -0.400727 N 11.609731 17.286164 7.066875 -0.378769 N 11.399641 12.751385 0.665951 -0.391732 N 13.949511 7.744883 3.335878 -0.400326 N 5.573062 10.539094 2.208213 -0.377189 N 8.381312 9.941039 5.798785 -0.394946 N 10.931203 12.610968 10.805293 -0.401885 N 14.628043 11.483301 8.011079 -0.379178 N 14.417980 17.884219 3.476303 -0.394359 N 10.931213 15.214303 17.019973 -0.400822 N 8.591400 16.341956 1.264009 -0.377945 O 4.468340 2.016225 10.041025 -0.705801 O 4.452642 1.571576 7.860081 -0.621763 O 7.148617 3.352210 12.570156 -0.755761 O 9.035671 2.252556 12.419529 -0.581204 O 4.902978 1.180542 12.566261 -0.721758 O 6.762266 0.720499 13.723050 -0.648333 O 20.156427 18.352989 13.427546 -0.682204 O 19.128985 16.583860 14.339287 -0.615660 O 14.735477 2.737086 11.943160 -0.716608 O 13.599384 4.358928 12.941716 -0.644720 O 13.886718 0.860735 9.099604 -0.769112 O 11.981550 0.927514 7.976947 -0.543722 O 10.505007 7.258879 17.784240 -0.704956 O 4.452652 7.703514 1.415008 -0.621311 O 13.185275 5.922894 15.255109 -0.755700 O 15.072334 7.022548 15.405736 -0.581617 O 10.939646 8.094562 15.259005 -0.721141 O 12.798935 8.554606 14.102216 -0.647467 O 8.083106 9.472283 14.397720 -0.682877 O 19.128972 11.241411 13.485979 -0.616671 O 8.698838 6.538018 15.882105 -0.716456 O 7.562736 4.916176 14.883549 -0.644283 O 13.886730 8.414356 0.175485 -0.767830 O 11.981564 8.347576 1.298141 -0.542955 O 13.523331 8.509156 11.291307 -0.704971 O 13.507640 10.690098 10.846659 -0.620982 O 16.203598 5.980027 12.627291 -0.756757 O 6.017355 6.130653 11.527636 -0.582880 O 13.957963 5.983921 10.455622 -0.720568 O 15.817248 4.827132 9.995577 -0.647163 O 11.101417 5.122635 9.077900 -0.681519 O 10.073976 4.210893 7.308770 -0.615603 O 11.717161 6.607022 12.012167 -0.716340 O 10.581062 5.608468 13.634009 -0.644395 O 10.868414 9.450576 10.135817 -0.768596 O 8.963250 10.573232 10.202597 -0.543320 O 7.486666 0.765949 16.533958 -0.706286 O 13.507660 17.135173 16.978606 -0.621157 O 10.166944 3.295078 15.197975 -0.756859 O 12.054001 3.144451 16.297629 -0.581730 O 7.921311 3.291184 17.369644 -0.720926 O 9.780602 4.447972 17.829688 -0.646517 O 11.101409 4.152455 0.197188 -0.683772 O 10.073975 5.064197 1.966319 -0.617185 O 17.753804 2.668082 15.813098 -0.716705 O 16.617708 3.666637 14.191256 -0.644335 O 22.941740 18.374696 17.689449 -0.767802 O 21.036570 17.252040 17.622668 -0.541917 O 19.678316 16.533956 8.509152 -0.705801 O 19.694014 16.978605 10.690096 -0.621763 O 16.998039 15.197971 5.980021 -0.755761 O 15.110985 16.297625 6.130648 -0.581205 O 19.243678 17.369639 5.983916 -0.721756 O 17.384390 17.829682 4.827127 -0.648336 O 3.990229 0.197192 5.122631 -0.682201 O 5.017671 1.966321 4.210890 -0.615662 O 9.411179 15.813095 6.607017 -0.716609 O 10.547272 14.191253 5.608461 -0.644719 O 10.259938 17.689446 9.450573 -0.769112 O 12.165106 17.622667 10.573230 -0.543722 O 13.641649 11.291302 0.765937 -0.704956 O 19.694004 10.846667 17.135169 -0.621312 O 10.961381 12.627287 3.295068 -0.755700 O 9.074322 11.527633 3.144441 -0.581618 O 13.207010 10.455619 3.291172 -0.721140 O 11.347721 9.995575 4.447961 -0.647467 O 16.063550 9.077898 4.152457 -0.682874 O 5.017684 7.308770 5.064198 -0.616672 O 15.447818 12.012163 2.668072 -0.716456 O 16.583920 13.634005 3.666628 -0.644282 O 10.259926 10.135825 18.374692 -0.767831 O 12.165092 10.202605 17.252036 -0.542955 O 10.623325 10.041025 7.258870 -0.704970 O 10.639016 7.860083 7.703518 -0.620984 O 7.943058 12.570154 5.922886 -0.756756 O 18.129301 12.419528 7.022541 -0.582881 O 10.188693 12.566260 8.094555 -0.720568 O 8.329408 13.723049 8.554600 -0.647163 O 13.045239 13.427546 9.472277 -0.681519 O 14.072680 14.339288 11.241407 -0.615602 O 12.429495 11.943159 6.538010 -0.716341 O 13.565594 12.941713 4.916168 -0.644394 O 13.278242 9.099605 8.414360 -0.768596 O 15.183406 7.976949 8.347580 -0.543321 O 16.659990 17.784232 2.016219 -0.706284 O 10.638996 1.415008 1.571571 -0.621152 O 13.979712 15.255103 3.352202 -0.756859 O 12.092655 15.405730 2.252548 -0.581727 O 16.225345 15.258997 1.180533 -0.720952 O 14.366054 14.102209 0.720489 -0.646522 O 13.045247 14.397726 18.352989 -0.683764 O 14.072681 13.485984 16.583858 -0.617207 O 6.392852 15.882099 2.737079 -0.716682 O 7.528948 14.883544 4.358921 -0.644344 O 1.204916 0.175485 0.860728 -0.767854 O 3.110086 1.298141 0.927509 -0.541919 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 Nd 16.984976 3.747885 11.816463 2.030772 186.102090 0.50754896E+04 0.19524611E+06 21.017982 19.004956 2.805454 2.513304 0.999548 87.300421 215.563162 0.596643 0.266862 -1.343667 -0.047373 -0.005896 0.062029 0.078273 0.028540 0.091582 0.011071 -0.094758 0.001548 -0.119791 0.031489 0.088302 23.105963 23.737074 -2.924899 3.511664 23.437030 0.244877 22.143785 0.000007 2 Nd 15.023781 0.381029 11.238439 1.941063 170.362989 0.49761871E+04 0.19187564E+06 21.029047 19.969952 2.708448 2.465546 0.998847 90.797946 229.868113 0.528560 0.300531 -1.294873 0.031403 0.027749 -0.026889 0.049792 0.135560 -0.051846 0.064904 -0.096071 0.108983 -0.190291 0.057514 0.132777 22.258601 20.215599 -0.560560 2.472772 22.559070 2.587996 24.001134 0.000026 3 Nd 10.948333 5.527220 16.008803 2.030822 186.075512 0.50742628E+04 0.19518521E+06 21.015197 19.001844 2.808477 2.514490 0.999523 87.290787 215.524942 0.596736 0.266839 -1.343709 -0.045329 0.005700 -0.062634 0.077526 -0.028823 -0.092508 0.010676 -0.095579 0.002994 -0.121002 0.032110 0.088892 23.103323 23.734933 2.923539 -3.512145 23.433215 0.244312 22.141821 0.000005 4 Nd 8.987155 8.894076 16.586826 1.939766 170.407809 0.49781187E+04 0.19198310E+06 21.039243 19.979148 2.709884 2.465320 0.998869 90.857877 230.095775 0.528188 0.300691 -1.294604 0.031464 -0.027938 0.026508 0.049731 -0.136197 0.051947 0.064825 -0.096041 0.111860 -0.191171 0.058313 0.132857 22.269794 20.223478 0.561789 -2.471246 22.571008 2.588633 24.014897 0.000028 5 Nd 13.966659 6.733720 13.022966 2.031260 186.030409 0.50726186E+04 0.19509749E+06 21.002515 18.990327 2.804566 2.513004 0.999534 87.277907 215.448351 0.597341 0.266602 -1.344067 -0.047438 -0.062752 -0.006216 0.078911 -0.091339 0.028449 -0.010995 -0.049393 0.139068 -0.119357 0.031217 0.088140 23.089693 23.726745 -3.513823 -2.926724 22.130482 -0.237971 23.411852 0.000007 6 Nd 12.005411 7.311927 9.656109 1.940730 170.412950 0.49783406E+04 0.19197587E+06 21.030756 19.972431 2.711893 2.466331 0.998841 90.805669 229.883982 0.528610 0.300475 -1.294957 0.030016 0.026452 0.027792 0.048715 0.051554 0.135777 -0.065273 -0.102782 0.090393 -0.190532 0.057203 0.133329 22.259517 20.212004 -2.467057 -0.569081 24.006577 -2.583250 22.559969 0.000031 7 Nd 7.930001 2.541384 14.802299 2.032017 185.933085 0.50689036E+04 0.19491398E+06 20.989994 18.978627 2.810041 2.514986 0.999526 87.245653 215.328514 0.597765 0.266469 -1.344269 -0.045172 0.061990 0.005007 0.076865 0.092092 -0.028738 -0.010476 -0.049265 0.139366 -0.120208 0.031743 0.088465 23.076703 23.710325 3.514689 2.923094 22.118135 -0.238865 23.401648 0.000006 8 Nd 18.042114 1.963363 18.169156 1.939895 170.481541 0.49807401E+04 0.19209611E+06 21.038484 19.978730 2.712337 2.466217 0.998871 90.840012 230.005387 0.528455 0.300520 -1.294878 0.032367 -0.026518 -0.028080 0.050392 -0.052589 -0.135490 -0.065105 -0.101945 0.088968 -0.190546 0.058006 0.132540 22.268563 20.219904 2.468981 0.562387 24.016764 -2.585373 22.569021 0.000029 9 Nd 7.161680 14.802296 6.733714 2.030772 186.101931 0.50754860E+04 0.19524593E+06 21.017964 19.004945 2.805453 2.513304 0.999548 87.300394 215.563059 0.596643 0.266862 -1.343667 0.047373 0.005896 -0.062031 0.078274 0.028540 0.091582 0.011072 -0.094758 0.001544 -0.119791 0.031489 0.088302 23.105930 23.737063 -2.924898 3.511624 23.437031 0.244892 22.143697 0.000008 10 Nd 9.122875 18.169152 7.311738 1.941063 170.363084 0.49761912E+04 0.19187582E+06 21.029043 19.969951 2.708454 2.465548 0.998847 90.797912 229.867952 0.528561 0.300530 -1.294873 -0.031403 -0.027750 0.026889 0.049792 0.135559 -0.051846 0.064904 -0.096071 0.108984 -0.190291 0.057514 0.132777 22.258594 20.215596 -0.560568 2.472763 22.559070 2.587982 24.001116 0.000032 11 Nd 13.198323 13.022961 2.541374 2.030822 186.075522 0.50742626E+04 0.19518520E+06 21.015195 19.001841 2.808477 2.514490 0.999523 87.290785 215.524932 0.596736 0.266839 -1.343709 0.045329 -0.005699 0.062633 0.077525 -0.028824 -0.092508 0.010676 -0.095580 0.002993 -0.121002 0.032109 0.088893 23.103321 23.734871 2.923526 -3.512136 23.433235 0.244317 22.141856 0.000005 12 Nd 15.159501 9.656105 1.963351 1.939766 170.407872 0.49781205E+04 0.19198318E+06 21.039244 19.979148 2.709887 2.465321 0.998869 90.857870 230.095734 0.528188 0.300691 -1.294604 -0.031463 0.027939 -0.026509 0.049732 -0.136196 0.051947 0.064824 -0.096042 0.111859 -0.191170 0.058313 0.132857 22.269798 20.223479 0.561782 -2.471243 22.571003 2.588640 24.014911 0.000030 13 Nd 10.179997 11.816461 5.527211 2.031260 186.030383 0.50726174E+04 0.19509743E+06 21.002507 18.990320 2.804566 2.513004 0.999534 87.277895 215.448297 0.597342 0.266602 -1.344067 0.047438 0.062753 0.006215 0.078911 -0.091340 0.028449 -0.010996 -0.049394 0.139065 -0.119357 0.031216 0.088141 23.089685 23.726721 -3.513816 -2.926736 22.130482 -0.237955 23.411853 0.000006 14 Nd 12.141245 11.238254 8.894068 1.940730 170.412916 0.49783398E+04 0.19197584E+06 21.030759 19.972434 2.711890 2.466331 0.998840 90.805695 229.884094 0.528610 0.300475 -1.294957 -0.030016 -0.026452 -0.027792 0.048714 0.051554 0.135778 -0.065273 -0.102783 0.090392 -0.190533 0.057203 0.133330 22.259518 20.212003 -2.467055 -0.569084 24.006588 -2.583246 22.559962 0.000026 15 Nd 16.216655 16.008797 3.747878 2.032020 185.932931 0.50688982E+04 0.19491369E+06 20.989981 18.978620 2.810040 2.514987 0.999526 87.245538 215.328073 0.597765 0.266469 -1.344269 0.045170 -0.061993 -0.005013 0.076867 0.092091 -0.028736 -0.010478 -0.049281 0.139397 -0.120214 0.031749 0.088465 23.076695 23.710248 3.514745 2.923251 22.118153 -0.238880 23.401683 0.000010 16 Nd 6.104481 16.587003 0.381021 1.939911 170.480657 0.49806861E+04 0.19209324E+06 21.038270 19.978506 2.712423 2.466253 0.998873 90.839215 230.001850 0.528464 0.300516 -1.294883 -0.032363 0.026617 0.028074 0.050438 -0.052382 -0.135544 -0.065138 -0.101986 0.088877 -0.190508 0.057870 0.132638 22.268337 20.219999 2.468828 0.562225 24.016600 -2.585941 22.568413 0.000034 17 H 5.822967 3.838036 8.156513 0.161724 0.950261 0.70183422E+01 0.66130428E+02 1.571835 1.529440 -0.701846 2.575005 0.999897 3.024920 8.074246 0.520089 1.249860 -0.719076 -0.006084 0.030143 -0.019157 0.036230 0.000478 0.010582 -0.002554 -0.016013 0.003756 -0.015508 0.005848 0.009661 1.577295 1.467715 -0.200008 0.167519 1.774374 -0.275265 1.489797 0.000001 18 H 6.775547 2.591464 8.119412 0.145263 0.993852 0.75710636E+01 0.72678416E+02 1.612061 1.583480 -0.703847 2.561681 0.999907 3.142772 8.457767 0.513758 1.241936 -0.720467 0.025832 -0.011596 -0.015779 0.032415 -0.005566 -0.000228 0.006514 0.004170 0.001176 -0.009287 0.001005 0.008282 1.609715 1.743271 -0.201457 -0.208857 1.501610 0.213946 1.584265 0.000000 19 H 7.542201 1.675088 10.200742 0.153482 0.926906 0.70277403E+01 0.67132973E+02 1.614506 1.583730 -0.841341 2.502386 0.999005 3.315417 9.308397 0.479080 1.338375 -0.697489 -0.011624 -0.027341 -0.009229 0.031109 -0.003068 0.006655 0.000106 -0.003573 -0.012762 -0.009270 0.002181 0.007089 1.621730 1.476622 0.248852 0.098275 2.010745 0.163513 1.377822 -0.000000 20 H 8.594995 2.801083 9.909505 0.136778 1.020687 0.76625839E+01 0.74906049E+02 1.724865 1.653435 -0.997861 2.413322 0.997025 3.522290 10.051610 0.468311 1.337920 -0.696535 0.020965 0.010686 -0.018508 0.029938 -0.001600 0.000691 -0.004504 0.006146 -0.011256 -0.007170 0.001403 0.005767 1.762354 2.273853 0.182395 -0.337674 1.463443 -0.084682 1.549765 -0.000001 21 H 10.867228 17.529919 14.428328 0.138351 0.789848 0.57993046E+01 0.53014149E+02 1.467353 1.451604 -0.706771 2.559803 0.999224 3.307205 9.204082 0.491744 1.362547 -0.691574 -0.017774 -0.001446 0.027784 0.033014 0.004533 -0.001139 0.005050 0.010514 0.028893 -0.012925 0.002075 0.010850 1.470530 1.302068 0.043741 -0.159672 1.271008 -0.001119 1.838513 0.000000 22 H 11.988836 16.953008 13.502674 0.136051 0.948474 0.73445381E+01 0.70649828E+02 1.613018 1.599059 -0.753467 2.533441 0.999388 3.328105 9.253276 0.487712 1.305557 -0.704683 0.024652 -0.019993 -0.010441 0.033413 -0.002737 0.000634 0.007131 0.005911 -0.018350 -0.011032 0.003450 0.007581 1.601582 1.734683 -0.261830 0.041927 1.642483 0.017223 1.427581 0.000001 23 H 20.874781 15.580295 12.693886 0.135005 1.069555 0.81750492E+01 0.81279735E+02 1.788073 1.715942 -1.039527 2.396625 0.996564 3.567914 10.293193 0.456109 1.350660 -0.694372 -0.016253 -0.019804 -0.020015 0.032511 0.010352 -0.001647 0.005810 0.004669 0.002600 -0.013274 0.002452 0.010821 1.816879 1.569598 0.181905 0.221358 1.958173 0.450710 1.922865 0.000001 24 H 21.613668 15.799188 14.062889 0.112937 0.947584 0.69761929E+01 0.66365416E+02 1.616173 1.557862 -0.702836 2.537797 0.999385 3.454495 9.606484 0.493528 1.304581 -0.703577 0.012761 -0.009157 0.022650 0.027563 0.001339 0.002515 -0.007911 0.010702 0.012195 -0.011788 0.003155 0.008633 1.644024 1.435909 -0.128841 0.286807 1.553137 -0.329952 1.943027 0.000000 25 H 11.668859 2.819635 12.417488 0.133873 0.877908 0.64930049E+01 0.61314928E+02 1.596011 1.551297 -0.982312 2.421307 0.996907 3.536413 10.142282 0.466670 1.389875 -0.685244 -0.027770 0.014755 -0.007250 0.032271 -0.005813 0.003363 0.001888 -0.006329 -0.005182 -0.008091 0.000608 0.007483 1.627560 1.922272 -0.347495 0.021477 1.554035 0.010886 1.406374 -0.000001 26 H 12.450000 1.875432 13.398793 0.147118 0.854935 0.62188512E+01 0.58138756E+02 1.576018 1.523765 -0.976461 2.433637 0.996663 3.459301 9.895107 0.467944 1.400093 -0.683488 -0.003627 -0.017380 0.026090 0.031558 0.006823 -0.000479 0.001416 -0.005178 0.024809 -0.011505 0.003014 0.008491 1.602761 1.359134 -0.010482 -0.063322 1.428453 -0.257756 2.020697 -0.000001 27 H 11.001201 1.354170 10.224858 0.127546 1.024237 0.78840420E+01 0.77005629E+02 1.679199 1.640170 -0.841272 2.481080 0.999003 3.409631 9.476040 0.490086 1.279559 -0.709981 -0.026401 -0.013898 0.004165 0.030125 0.009089 0.001939 -0.007480 0.003363 -0.011475 -0.012959 0.000985 0.011974 1.688468 2.193498 0.169723 -0.020246 1.448112 0.047368 1.423794 -0.000000 28 H 11.917567 2.623001 10.172917 0.142678 0.823241 0.61147607E+01 0.56739264E+02 1.516351 1.496158 -0.803881 2.510793 0.998894 3.392130 9.564118 0.480834 1.372798 -0.689108 0.002428 0.031588 0.003532 0.031878 0.003662 0.005394 -0.000787 -0.010418 0.005869 -0.009815 0.003972 0.005843 1.522016 1.259038 -0.023305 -0.009734 1.960479 -0.034088 1.346532 -0.000001 29 H 7.081007 4.296226 9.805624 0.272163 0.620801 0.41920913E+01 0.35476592E+02 1.281406 1.262642 -0.941933 2.535343 0.999738 2.647896 7.183301 0.507498 1.426136 -0.681012 0.022691 0.037634 -0.013064 0.045847 0.007566 0.015936 -0.008152 -0.020848 -0.021274 -0.026011 0.008935 0.017076 1.293145 1.236000 0.152845 0.059062 1.526997 0.038759 1.116438 -0.000001 30 H 10.607648 16.465137 12.016805 0.251963 0.612603 0.41976508E+01 0.36079710E+02 1.332179 1.311217 -1.102421 2.430991 0.998541 3.052077 8.769112 0.463954 1.535940 -0.658415 0.019005 -0.028949 -0.023064 0.041608 0.005116 -0.002891 0.017326 0.009359 0.005539 -0.020960 0.005034 0.015927 1.346022 1.203720 -0.053168 -0.156098 1.323813 0.228608 1.510533 0.000000 31 H 12.047955 0.562079 11.796058 0.265123 0.657217 0.46644309E+01 0.40586536E+02 1.336961 1.337516 -0.937024 2.530123 0.999752 2.743043 7.572867 0.489432 1.438237 -0.678824 -0.032348 -0.031839 0.014253 0.047573 0.019499 -0.000266 -0.001634 -0.018497 0.020159 -0.024954 0.006534 0.018420 1.330215 1.201989 0.096733 -0.031202 1.495262 -0.082312 1.293395 -0.000001 32 H 5.822966 5.437055 1.118576 0.162229 0.948791 0.70052870E+01 0.65980576E+02 1.570628 1.528362 -0.702875 2.574792 0.999898 3.022624 8.068026 0.520066 1.250425 -0.718952 -0.006181 -0.030021 0.018948 0.036035 -0.000656 -0.010610 -0.002540 -0.015886 0.003385 -0.015505 0.005966 0.009539 1.576056 1.466699 0.199812 -0.167295 1.772876 -0.274803 1.488592 0.000001 33 H 6.775553 6.683626 1.155676 0.144828 0.996076 0.75936138E+01 0.72954569E+02 1.614944 1.586228 -0.702420 2.561753 0.999907 3.147072 8.474879 0.513083 1.242551 -0.720324 0.026185 0.011631 0.015595 0.032621 0.005558 0.000163 0.006536 0.004114 0.001486 -0.009323 0.001077 0.008247 1.612609 1.746544 0.201862 0.209434 1.504132 0.214536 1.587152 0.000000 34 H 13.578870 7.600017 17.624523 0.154554 0.922500 0.69889263E+01 0.66696947E+02 1.612475 1.581915 -0.848517 2.500809 0.998911 3.309418 9.299358 0.477995 1.342726 -0.696640 -0.011506 0.027058 0.008964 0.030739 0.002989 -0.006646 0.000124 -0.003480 -0.012307 -0.009170 0.002199 0.006972 1.619641 1.474933 -0.248109 -0.098033 2.007568 0.163044 1.376421 -0.000000 35 H 14.631659 6.474022 17.915761 0.137584 1.016333 0.76251333E+01 0.74472693E+02 1.722636 1.651578 -1.006660 2.410586 0.997019 3.516399 10.040832 0.467492 1.341474 -0.695849 0.020385 -0.010785 0.018511 0.029572 0.001663 -0.000706 -0.004415 0.006161 -0.012065 -0.007214 0.001295 0.005918 1.759958 2.270040 -0.181731 0.336666 1.461902 -0.084385 1.547931 -0.000001 36 H 10.867210 10.295353 13.396938 0.137754 0.792816 0.58269363E+01 0.53328751E+02 1.470638 1.454684 -0.706138 2.559108 0.999221 3.314679 9.229499 0.491424 1.361847 -0.691680 -0.017680 0.001441 -0.027882 0.033046 -0.004590 0.001304 0.005009 0.010684 0.028868 -0.013027 0.002203 0.010823 1.473872 1.304648 -0.043921 0.160403 1.273394 -0.001097 1.843575 0.000000 37 H 11.988822 10.872264 14.322592 0.134588 0.952686 0.73817914E+01 0.71061487E+02 1.613954 1.599918 -0.751335 2.532822 0.999464 3.333582 9.256415 0.489292 1.300364 -0.705748 0.025345 0.020580 0.010590 0.034323 0.002745 -0.000710 0.007062 0.005829 -0.017608 -0.010847 0.003424 0.007423 1.602504 1.735957 0.262344 -0.041919 1.643414 0.017337 1.428141 0.000001 38 H 20.874775 12.244977 15.131379 0.135340 1.068679 0.81660006E+01 0.81161861E+02 1.786549 1.714571 -1.034293 2.398759 0.996586 3.565456 10.282085 0.456490 1.349997 -0.694504 -0.016238 0.019715 0.019814 0.032326 -0.010322 0.001497 0.005862 0.004635 0.002615 -0.013213 0.002347 0.010866 1.815278 1.568349 -0.181800 -0.221109 1.956424 0.450169 1.921060 0.000001 39 H 9.540359 12.026084 13.762376 0.112358 0.950045 0.69957278E+01 0.66566356E+02 1.615594 1.557327 -0.699353 2.537957 0.999446 3.454666 9.593242 0.495138 1.300043 -0.704523 0.012557 0.009494 -0.022737 0.027655 -0.001447 -0.002725 -0.007932 0.010994 0.011873 -0.011954 0.003290 0.008664 1.643414 1.435381 0.128790 -0.286688 1.552575 -0.329912 1.942287 0.000000 40 H 17.705520 6.455470 15.407777 0.135288 0.874430 0.64655805E+01 0.61037976E+02 1.596970 1.552179 -1.006179 2.412569 0.996658 3.537751 10.169963 0.464308 1.397358 -0.683802 -0.027399 -0.014255 0.006976 0.031664 0.005865 -0.003578 0.001838 -0.006378 -0.005080 -0.008278 0.000748 0.007531 1.628570 1.923650 0.347861 -0.021427 1.554961 0.010974 1.407099 -0.000001 41 H 18.486664 7.399673 14.426473 0.147591 0.852247 0.61950217E+01 0.57867717E+02 1.573814 1.521738 -0.978757 2.433254 0.996670 3.454153 9.880334 0.467783 1.401742 -0.683201 -0.004030 0.017373 -0.025956 0.031492 -0.006866 0.000499 0.001528 -0.005012 0.024424 -0.011464 0.003059 0.008405 1.600474 1.357321 0.010504 0.063061 1.426590 -0.257254 2.017512 -0.000001 42 H 17.037871 7.920935 17.600408 0.127202 1.024053 0.78826825E+01 0.76987596E+02 1.678818 1.639899 -0.829623 2.485764 0.999105 3.410194 9.476735 0.490194 1.279356 -0.710023 -0.026293 0.014356 -0.004111 0.030238 -0.008988 -0.001980 -0.007432 0.003489 -0.011526 -0.012901 0.001045 0.011856 1.688062 2.192611 -0.169344 0.020263 1.447872 0.047349 1.423703 -0.000000 43 H 17.954232 6.652103 17.652348 0.143356 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9.322971 -0.221990 1.920038 0.996234 32.162267 90.681331 0.608287 0.369228 -1.128582 -0.053965 0.018883 0.025925 0.062776 -0.059412 -0.019154 -0.040925 0.044571 0.131090 -0.099227 0.038857 0.060370 11.111584 12.961645 -1.422791 2.126018 11.695326 -1.577158 8.677781 -0.000004 344 O 12.092655 15.405730 2.252548 -0.581727 31.544603 0.48126579E+03 0.11202863E+05 7.752532 6.676404 0.970378 2.376171 0.997461 26.852865 68.443115 0.757584 0.347321 -1.153633 -0.017428 0.031916 0.000351 0.036366 0.044778 -0.019835 0.030666 0.114970 0.141717 -0.104779 0.043274 0.061505 8.395273 12.021893 2.156937 2.084699 7.429554 1.061743 5.734372 -0.000003 345 O 16.225345 15.258997 1.180533 -0.720952 47.775769 0.84455069E+03 0.22774565E+05 10.516234 9.145240 -0.192780 1.941029 0.995364 31.463041 88.164136 0.611626 0.371361 -1.127149 -0.033160 -0.028115 -0.016740 0.046586 -0.018402 0.066541 0.009003 -0.048512 -0.190038 -0.105172 0.040362 0.064811 11.345553 11.137734 4.578579 2.126045 11.386569 2.546831 11.512357 -0.000003 346 O 14.366054 14.102209 0.720489 -0.646522 40.495490 0.61155983E+03 0.15182119E+05 9.385071 7.699141 0.216078 2.115151 0.993889 28.571966 76.309335 0.678790 0.363477 -1.135521 0.022663 0.037909 -0.041777 0.060795 -0.021857 0.006130 -0.022333 -0.027428 -0.216250 -0.076100 0.010559 0.065541 10.627075 14.083030 5.195384 -3.876481 9.544792 -1.716645 8.253404 -0.000002 347 O 13.045247 14.397726 18.352989 -0.683764 38.733378 0.68602521E+03 0.17505876E+05 8.963952 8.113811 0.322939 2.124461 0.995703 29.687127 80.069314 0.666993 0.359866 -1.139736 0.029609 -0.057347 -0.039392 0.075611 0.052017 -0.016768 0.018183 -0.043575 0.130853 -0.082785 0.032493 0.050292 9.243521 6.720984 -0.026239 1.154078 8.261539 2.319407 12.748039 -0.000003 348 O 14.072681 13.485984 16.583858 -0.617207 29.917544 0.47572764E+03 0.11059300E+05 7.359714 6.546927 0.733489 2.235606 0.999802 28.693364 73.461631 0.779810 0.337869 -1.159796 -0.001094 0.016677 0.009273 0.019113 -0.006906 -0.096442 0.004438 -0.033432 -0.236702 -0.137095 0.053694 0.083401 7.542789 9.109912 -2.803880 -1.570919 7.271190 1.457864 6.247263 0.000003 349 O 6.392852 15.882099 2.737079 -0.716682 47.336207 0.80659766E+03 0.21481862E+05 10.421504 8.904469 -0.196280 1.953574 0.994574 30.738258 85.330248 0.623880 0.368630 -1.130316 0.042343 -0.009466 0.020739 0.048090 -0.003715 0.065528 0.025620 -0.049964 -0.171321 -0.102561 0.039236 0.063324 11.449206 14.947109 -2.615573 3.371400 8.300624 -2.396923 11.099884 -0.000004 350 O 7.528948 14.883544 4.358921 -0.644344 44.007587 0.68225572E+03 0.17380925E+05 9.862303 8.129014 0.225348 2.107845 0.995301 28.966821 77.991671 0.661943 0.363212 -1.137416 0.006489 -0.011944 -0.053314 0.055019 0.032131 0.022219 0.004122 -0.142849 0.019118 -0.086228 0.009970 0.076258 11.050180 7.245957 -0.607533 1.453286 8.239801 -4.088756 17.664783 -0.000004 351 O 1.204916 0.175485 0.860728 -0.767854 45.488351 0.88916648E+03 0.24268354E+05 10.100361 9.331046 -0.165597 1.935903 0.996219 32.260946 90.702740 0.611139 0.367205 -1.131253 0.047559 0.022276 0.037489 0.064525 0.007930 -0.001605 0.021724 0.139736 0.137648 -0.096587 0.047303 0.049285 10.436162 14.106247 0.219755 2.456612 9.060067 -1.006315 8.142172 -0.000002 352 O 3.110086 1.298141 0.927509 -0.541919 28.757682 0.45676725E+03 0.10519545E+05 7.317180 6.558131 0.909004 2.359666 0.997497 26.618485 68.009186 0.753195 0.353099 -1.146162 -0.029986 0.022087 0.000559 0.037247 0.050537 -0.048696 0.022094 -0.135598 0.161209 -0.127083 0.055585 0.071498 7.658317 6.200352 1.953396 -0.449341 11.038860 -1.781175 5.735740 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000043 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= 14718 The rms potential error without charges in kcal/mol is= 10.50157 The rms potential error with partial charges in kcal/mol is= 0.69055 The RRMSE value at monopole order= 0.06576 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69774 The RRMSE value at monopole order with cloud penetration is= 0.06644 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40145 The RRMSE value at dipole order= 0.03823 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39984 The RRMSE value at dipole order with cloud penetration= 0.03807 ****************************************************** 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.