108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.011700 0.000000 0.000000 }, { 0.000000 11.345700 0.000000 }, { 0.000000 -0.354845 14.815751 }] Co 5.730397 8.339982 9.394371 0.978911 Co 3.778115 8.104062 11.921050 0.968860 Co 0.724547 8.146300 12.829255 0.975730 Co 8.783965 8.382220 10.302577 0.971255 Co 4.281303 2.650873 5.421380 0.978732 Co 6.233585 2.886793 2.894701 0.970739 Co 9.287153 2.844555 1.986496 0.974836 Co 1.227735 2.608635 4.513174 0.968962 Co 5.005850 5.495428 7.407875 1.006471 Co 0.000000 0.000000 0.000000 1.010747 Co 5.005850 -0.177422 7.407875 1.032538 Co 0.000000 5.672850 0.000000 1.030439 H 3.513106 7.750797 6.324844 0.033765 H 4.482238 5.145692 11.209597 0.037627 H 8.724195 6.146691 8.164960 0.033128 H 2.795267 10.684428 10.556223 0.033091 H 7.839161 -0.156903 7.877535 0.032713 H 7.260485 9.296519 12.891185 0.037158 H 8.518956 9.090331 1.083031 0.033877 H 9.488088 -0.005110 11.014029 0.037785 H 3.718345 10.339591 14.058666 0.032883 H 7.801117 5.801855 11.667404 0.032960 H 2.833311 5.297486 14.346092 0.032581 H 2.254635 7.189764 9.332442 0.037368 H 6.498594 3.240058 8.490907 0.033765 H 5.529462 5.845163 3.606154 0.037665 H 1.287505 4.844164 6.650791 0.033079 H 7.216433 0.306427 4.259528 0.033079 H 2.172539 -0.197942 6.938216 0.032669 H 2.751215 1.694336 1.924566 0.037215 H 1.492744 1.900524 13.732720 0.033845 H 0.523612 10.995965 3.801722 0.037752 H 6.293355 0.651264 0.757085 0.032885 H 2.210583 5.189000 3.148347 0.032957 H 7.178389 5.693369 0.469659 0.032602 H 7.757065 3.801091 5.483309 0.037336 C 4.054739 8.246522 6.896732 0.545430 C 4.726524 5.625630 10.451031 0.527593 C 7.818137 6.341198 8.239039 0.540837 C 3.492081 10.445009 9.988779 0.532646 C 7.673968 10.436531 8.400531 0.542095 C 6.581692 9.022071 12.317815 0.530366 C 9.060588 8.594606 0.511143 0.544917 C 9.732374 10.860652 11.772596 0.527518 C 2.812287 10.145085 13.984587 0.540622 C 8.497931 6.041273 12.234847 0.532688 C 2.668118 6.049751 13.823096 0.541422 C 1.575842 7.464212 9.905811 0.530437 C 5.956961 2.744333 7.919019 0.545398 C 5.285176 5.365225 4.364720 0.527597 C 2.193563 4.649657 6.576712 0.540603 C 6.519619 0.545846 4.826972 0.532680 C 2.337732 0.554324 6.415220 0.541890 C 3.430008 1.968784 2.497936 0.530510 C 0.951111 2.396249 14.304608 0.544858 C 0.279326 0.130203 3.043155 0.527529 C 7.199413 0.845770 0.831164 0.540812 C 1.513769 4.949582 2.580904 0.532775 C 7.343582 4.941104 0.992655 0.541584 C 8.435858 3.526643 4.909940 0.530209 O 4.740540 7.594198 7.747156 -0.570111 O 4.037719 9.461578 6.757464 -0.506583 O 4.906734 4.978520 9.425781 -0.503642 O 4.838655 6.876066 10.587336 -0.563187 O 7.059250 5.705215 7.507141 -0.506000 O 7.498763 7.234265 9.085019 -0.573132 O 3.727356 -0.141858 9.049461 -0.501480 O 4.104797 9.370921 10.258426 -0.567812 O 6.482576 10.027447 8.427199 -0.552264 O 8.648106 9.955037 8.987235 -0.498412 O 6.892054 8.868715 11.094034 -0.557056 O 5.466388 8.842125 12.820069 -0.494183 O 9.746390 8.892084 14.476470 -0.569203 O 9.043569 7.379550 0.650411 -0.503405 O 9.912584 0.162062 12.797846 -0.503944 O 9.844505 9.610217 11.636291 -0.562817 O 2.053400 10.781068 14.716485 -0.506319 O 2.492913 9.252018 13.138608 -0.573009 O 8.733206 5.282440 13.174166 -0.503313 O 9.110647 7.115362 11.965201 -0.568154 O 1.476726 6.458835 13.796427 -0.552032 O 3.642256 6.531246 13.236392 -0.498566 O 1.886204 7.617567 11.129592 -0.556011 O 0.460538 7.644157 9.403557 -0.495120 O 5.271160 3.396657 7.068595 -0.570115 O 5.973981 1.529277 8.058287 -0.506630 O 5.104966 6.012335 5.389970 -0.503603 O 5.173045 4.114789 4.228415 -0.563240 O 2.952450 5.285640 7.308610 -0.505968 O 2.512937 3.756590 5.730732 -0.572438 O 6.284344 11.132713 5.766290 -0.501540 O 5.906903 1.619934 4.557325 -0.568251 O 3.529124 0.963408 6.388552 -0.552339 O 1.363594 1.035818 5.828516 -0.498117 O 3.119646 2.122140 3.721717 -0.556557 O 4.545312 2.148730 1.995682 -0.494870 O 0.265310 2.098771 0.339281 -0.569063 O 0.968131 3.611305 14.165340 -0.503424 O 0.099116 10.828793 2.017905 -0.504040 O 0.167195 1.380638 3.179460 -0.562441 O 7.958300 0.209787 0.099266 -0.506372 O 7.518787 1.738837 1.677143 -0.573385 O 1.278494 5.708415 1.641585 -0.503318 O 0.901053 3.875493 2.850550 -0.567752 O 8.534974 4.532020 1.019324 -0.552194 O 6.369444 4.459609 1.579359 -0.498978 O 8.125496 3.373288 3.686159 -0.556187 O 9.551162 3.346698 5.412194 -0.494445 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 Co 5.730397 8.339982 9.394371 0.978911 81.163066 0.17066827E+04 0.52726728E+05 15.410851 13.610400 0.662025 2.088747 0.995119 44.990715 118.451148 0.487088 0.407024 -1.146445 0.004722 -0.001893 0.011756 0.012810 0.030806 -0.044341 0.007610 0.069929 0.190316 -0.082305 -0.005035 0.087340 17.022280 18.543463 0.644037 0.345607 15.736201 -0.306528 16.787175 2.796176 2 Co 3.778115 8.104062 11.921050 0.968860 98.791172 0.19536360E+04 0.61983902E+05 16.866204 14.067778 0.754247 2.120062 0.994650 44.708717 116.522705 0.508197 0.379873 -1.174801 0.003711 -0.009750 0.003515 0.011009 0.004985 0.027919 -0.018321 0.047116 -0.026097 -0.040222 -0.003091 0.043313 19.743055 23.989523 0.378612 -5.352046 15.187607 -0.096329 20.052035 2.805788 3 Co 0.724547 8.146300 12.829255 0.975730 81.199429 0.17078679E+04 0.52783017E+05 15.426580 13.623810 0.660535 2.087384 0.995154 45.060325 118.733779 0.486286 0.407544 -1.145852 0.004731 0.001507 -0.013016 0.013931 -0.032804 0.032899 0.004883 0.072760 0.137156 -0.074243 0.006471 0.067772 17.039838 18.564103 -0.644212 -0.345967 15.752942 -0.306542 16.802471 2.792649 4 Co 8.783965 8.382220 10.302577 0.971255 98.891036 0.19560867E+04 0.62060072E+05 16.845728 14.051578 0.758009 2.121608 0.994608 44.727194 116.440404 0.510022 0.378524 -1.176245 0.003334 0.010377 -0.002790 0.011251 0.005457 -0.027156 -0.018532 0.060928 -0.039252 -0.040109 -0.010939 0.051048 19.717663 23.957112 -0.379571 5.340054 15.170151 -0.097188 20.025725 2.813458 5 Co 4.281303 2.650873 5.421380 0.978732 81.178735 0.17071054E+04 0.52742448E+05 15.411714 13.611166 0.662642 2.088881 0.995108 44.998436 118.470028 0.487130 0.406969 -1.146497 -0.004339 0.001790 -0.011985 0.012871 0.029995 -0.043023 0.007862 0.072976 0.181067 -0.081194 -0.003354 0.084547 17.023242 18.545518 0.644192 0.346054 15.737044 -0.306533 16.787163 2.796594 6 Co 6.233585 2.886793 2.894701 0.970739 98.853424 0.19550793E+04 0.62024047E+05 16.846997 14.052191 0.759196 2.122001 0.994607 44.712279 116.421793 0.509748 0.378752 -1.175994 -0.003691 0.010440 -0.003224 0.011533 -0.001289 0.029897 -0.018229 0.052292 -0.042415 -0.040725 -0.008227 0.048952 19.719848 23.959649 0.378753 -5.342374 15.171738 -0.096628 20.028157 2.812515 7 Co 9.287153 2.844555 1.986496 0.974836 81.334877 0.17113265E+04 0.52909979E+05 15.432687 13.628695 0.663547 2.088043 0.995153 45.113604 118.847658 0.486737 0.407012 -1.146371 -0.004841 -0.001475 0.013080 0.014025 -0.034171 0.029944 0.004000 0.076819 0.140121 -0.076540 0.010020 0.066519 17.046933 18.571461 -0.644674 -0.345546 15.758860 -0.306753 16.810476 2.793240 8 Co 1.227735 2.608635 4.513174 0.968962 98.814909 0.19542503E+04 0.62008155E+05 16.869581 14.070621 0.752015 2.119250 0.994666 44.725391 116.569968 0.508113 0.379907 -1.174777 -0.003292 -0.009772 0.002815 0.010689 0.004394 -0.023691 -0.018091 0.062026 -0.027886 -0.039118 -0.008490 0.047609 19.746904 23.995587 -0.379787 5.353045 15.189358 -0.097158 20.055768 2.806269 9 Co 5.005850 5.495428 7.407875 1.006471 91.061043 0.18691243E+04 0.58664422E+05 16.142026 13.893487 0.725400 2.120326 0.993711 43.999853 114.144713 0.503911 0.387272 -1.168873 0.000021 -0.000011 0.000014 0.000027 0.022602 -0.084487 -0.075937 -0.059905 -0.158157 -0.129656 0.003272 0.126384 18.313722 15.803459 0.880742 1.101029 21.587557 4.361751 17.550150 2.854819 10 Co 0.000000 0.000000 0.000000 1.010747 91.179994 0.18720507E+04 0.58757405E+05 16.125885 13.880324 0.731965 2.122947 0.993643 44.001742 114.012164 0.505648 0.385934 -1.170320 -0.000027 0.000005 0.000008 0.000028 -0.005916 0.093480 -0.062520 -0.069993 -0.182541 -0.141314 0.029345 0.111969 18.294041 15.791990 -0.882586 -1.101350 21.560432 4.355764 17.529701 2.865799 11 Co 5.005850 -0.177422 7.407875 1.032538 100.721570 0.19979483E+04 0.63544124E+05 16.723655 13.963636 0.792082 2.143364 0.995045 43.601093 112.599988 0.526224 0.365969 -1.189576 -0.000008 0.000013 -0.000020 0.000025 -0.085127 0.034913 0.086577 0.050590 0.012079 -0.146021 0.048077 0.097944 19.439128 16.884621 0.027718 0.588601 23.215644 -5.968737 18.217119 2.879945 12 Co 0.000000 5.672850 0.000000 1.030439 100.821307 0.20005355E+04 0.63646947E+05 16.734608 13.972851 0.796190 2.144224 0.995067 43.635783 112.707490 0.526041 0.365978 -1.189569 -0.000041 -0.000042 0.000024 0.000064 0.053816 -0.066533 0.080855 0.058763 0.096321 -0.140069 0.042066 0.098003 19.451893 16.897543 -0.022508 -0.587275 23.222845 -5.979131 18.235290 2.878670 13 H 3.513106 7.750797 6.324844 0.033765 1.375868 0.10074335E+02 0.10277933E+03 1.898564 1.745903 -0.986320 2.385710 0.998002 3.599791 9.649384 0.529129 1.134632 -0.744731 -0.039222 -0.026336 -0.043259 0.064057 0.002794 0.014423 0.001012 0.009540 0.013486 -0.011389 -0.006854 0.018244 1.963285 1.807392 0.363930 0.372760 2.175441 0.469919 1.907021 0.002677 14 H 4.482238 5.145692 11.209597 0.037627 1.268199 0.92056581E+01 0.91366084E+02 1.765485 1.644950 -0.792562 2.475631 0.999517 3.420976 8.898325 0.559879 1.102255 -0.753896 -0.015032 -0.036890 0.046490 0.061223 0.005109 -0.001357 -0.007644 -0.013023 -0.008085 -0.007788 -0.005526 0.013314 1.802211 1.473974 0.106569 -0.294711 1.678895 -0.381819 2.253765 0.002969 15 H 8.724195 6.146691 8.164960 0.033128 1.268132 0.90649166E+01 0.90164728E+02 1.801335 1.657148 -0.877679 2.435034 0.999089 3.536182 9.390906 0.542055 1.136031 -0.743736 0.058779 -0.014251 -0.010137 0.061326 -0.008473 -0.003544 0.001468 0.003753 -0.003018 -0.008351 -0.002028 0.010379 1.857799 2.623306 -0.172653 -0.050140 1.477478 0.143568 1.472612 0.002929 16 H 2.795267 10.684428 10.556223 0.033091 1.241783 0.88745935E+01 0.88234729E+02 1.813769 1.668385 -0.722107 2.507442 0.999740 3.556191 9.593978 0.523769 1.176184 -0.733712 -0.048434 0.020292 0.033671 0.062381 -0.005653 -0.006327 0.003003 0.005725 -0.011463 -0.007172 -0.004261 0.011433 1.880488 2.142951 -0.190698 -0.660680 1.497877 0.093715 2.000635 0.002718 17 H 7.839161 -0.156903 7.877535 0.032713 1.370338 0.98280924E+01 0.10018262E+03 1.926528 1.747017 -1.016248 2.369826 0.997786 3.698395 10.083991 0.515973 1.164545 -0.735959 0.018845 0.050159 -0.034951 0.063974 0.010467 -0.004726 -0.008811 -0.004795 -0.013414 -0.010357 -0.007063 0.017419 2.019917 1.642894 0.052753 -0.022900 2.397960 -0.746996 2.018897 0.002980 18 H 7.260485 9.296519 12.891185 0.037158 1.158731 0.80446837E+01 0.79453587E+02 1.844514 1.669691 -1.112021 2.335034 0.995799 3.842322 10.953564 0.477207 1.299554 -0.702947 0.044166 0.017846 0.040286 0.062387 0.004120 0.005288 -0.003910 0.006857 0.006403 -0.009493 0.001950 0.007542 1.949708 2.312147 0.303232 0.628461 1.533044 0.287680 2.003932 0.002483 19 H 8.518956 9.090331 1.083031 0.033877 1.374251 0.10060062E+02 0.10259356E+03 1.896847 1.744486 -0.985549 2.386114 0.998013 3.597428 9.640001 0.529445 1.134399 -0.744796 -0.039259 0.026453 0.043395 0.064220 -0.002849 -0.014434 0.001060 0.009516 0.013666 -0.011405 -0.006877 0.018282 1.961421 1.805824 -0.363421 -0.372258 2.173139 0.469243 1.905301 0.002698 20 H 9.488088 -0.005110 11.014029 0.037785 1.267486 0.91991956E+01 0.91284721E+02 1.764746 1.644311 -0.792413 2.475798 0.999517 3.419785 8.894008 0.560026 1.102172 -0.753920 -0.015084 0.036887 -0.046438 0.061193 -0.005091 0.001401 -0.007596 -0.013063 -0.007963 -0.007723 -0.005562 0.013284 1.801435 1.473411 -0.106513 0.294514 1.678215 -0.381616 2.252680 0.003013 21 H 3.718345 10.339591 14.058666 0.032883 1.268830 0.90710312E+01 0.90241339E+02 1.801981 1.657700 -0.878298 2.434532 0.999085 3.537719 9.396007 0.541964 1.136021 -0.743733 0.058749 0.014200 0.010169 0.061290 0.008465 0.003533 0.001537 0.003795 -0.002975 -0.008334 -0.002057 0.010392 1.858486 2.624374 0.172734 0.050156 1.477976 0.143664 1.473108 0.002866 22 H 7.801117 5.801855 11.667404 0.032960 1.242505 0.88811063E+01 0.88322798E+02 1.815118 1.669490 -0.721385 2.507782 0.999741 3.557742 9.601958 0.523321 1.176879 -0.733544 -0.048371 -0.020346 -0.033507 0.062261 0.005640 0.006263 0.002991 0.005763 -0.011417 -0.007105 -0.004276 0.011381 1.881962 2.144718 0.190904 0.661499 1.498886 0.093789 2.002282 0.002744 23 H 2.833311 5.297486 14.346092 0.032581 1.370894 0.98330682E+01 0.10024639E+03 1.927066 1.747466 -1.016635 2.369566 0.997782 3.699382 10.087458 0.515902 1.164554 -0.735955 0.018887 -0.050001 0.035084 0.063935 -0.010508 0.004683 -0.008793 -0.004775 -0.013116 -0.010364 -0.007031 0.017395 2.020495 1.643341 -0.052790 0.022896 2.398652 -0.747303 2.019492 0.002966 24 H 2.254635 7.189764 9.332442 0.037368 1.157553 0.80348196E+01 0.79331389E+02 1.843292 1.668704 -1.111285 2.335560 0.995812 3.839846 10.944599 0.477335 1.299612 -0.702943 0.044210 -0.017872 -0.040339 0.062460 -0.004137 -0.005315 -0.003913 0.006974 0.006388 -0.009538 0.001939 0.007599 1.948342 2.310413 -0.302895 -0.627779 1.532125 0.287339 2.002489 0.002496 25 H 6.498594 3.240058 8.490907 0.033765 1.376018 0.10075711E+02 0.10279729E+03 1.898719 1.746033 -0.986422 2.385644 0.998001 3.600066 9.650429 0.529102 1.134647 -0.744725 0.039213 0.026337 0.043258 0.064051 0.002796 0.014425 0.001014 0.009527 0.013483 -0.011394 -0.006849 0.018243 1.963452 1.807531 0.363975 0.372804 2.175643 0.469979 1.907181 0.002672 26 H 5.529462 5.845163 3.606154 0.037665 1.268019 0.92040292E+01 0.91345077E+02 1.765243 1.644741 -0.792778 2.475535 0.999516 3.420761 8.897276 0.559952 1.102169 -0.753917 0.015037 0.036900 -0.046490 0.061229 0.005111 -0.001357 -0.007648 -0.013007 -0.008062 -0.007790 -0.005521 0.013311 1.801958 1.473792 0.106546 -0.294648 1.678668 -0.381740 2.253415 0.002975 27 H 1.287505 4.844164 6.650791 0.033079 1.268144 0.90649390E+01 0.90164123E+02 1.801279 1.657102 -0.877862 2.434927 0.999089 3.536134 9.390435 0.542091 1.135965 -0.743754 -0.058778 0.014265 0.010149 0.061330 -0.008477 -0.003545 0.001478 0.003748 -0.002980 -0.008358 -0.002023 0.010382 1.857737 2.623213 -0.172652 -0.050145 1.477432 0.143558 1.472566 0.002906 28 H 7.216433 0.306427 4.259528 0.033079 1.241894 0.88756595E+01 0.88248760E+02 1.813941 1.668531 -0.722030 2.507472 0.999740 3.556461 9.595171 0.523720 1.176249 -0.733695 0.048431 -0.020292 -0.033663 0.062374 -0.005652 -0.006328 0.003002 0.005713 -0.011466 -0.007175 -0.004254 0.011430 1.880674 2.143171 -0.190723 -0.660774 1.498010 0.093721 2.000842 0.002689 29 H 2.172539 -0.197942 6.938216 0.032669 1.370660 0.98309883E+01 0.10021940E+03 1.926805 1.747252 -1.016657 2.369605 0.997781 3.698918 10.085744 0.515948 1.164515 -0.735964 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1.644253 -0.792176 2.475908 0.999518 3.419700 8.893573 0.560050 1.102143 -0.753928 0.015095 -0.036865 0.046439 0.061184 -0.005086 0.001401 -0.007588 -0.013066 -0.007985 -0.007716 -0.005563 0.013279 1.801362 1.473361 -0.106509 0.294496 1.678148 -0.381597 2.252577 0.002988 33 H 6.293355 0.651264 0.757085 0.032885 1.268657 0.90696581E+01 0.90226276E+02 1.802015 1.657729 -0.877799 2.434828 0.999087 3.537526 9.396106 0.541872 1.136233 -0.743682 -0.058770 -0.014176 -0.010164 0.061304 0.008455 0.003527 0.001531 0.003804 -0.003017 -0.008319 -0.002065 0.010384 1.858522 2.624418 0.172733 0.050149 1.478008 0.143670 1.473140 0.002847 34 H 2.210583 5.189000 3.148347 0.032957 1.242155 0.88779388E+01 0.88282998E+02 1.814769 1.669196 -0.721207 2.507910 0.999742 3.557062 9.599520 0.523368 1.176885 -0.733547 0.048367 0.020338 0.033528 0.062266 0.005656 0.006263 0.002975 0.005744 -0.011428 -0.007109 -0.004274 0.011383 1.881584 2.144271 0.190852 0.661300 1.498620 0.093774 2.001860 0.002708 35 H 7.178389 5.693369 0.469659 0.032602 1.370855 0.98326031E+01 0.10024025E+03 1.926998 1.747402 -1.016499 2.369602 0.997784 3.699348 10.087225 0.515922 1.164524 -0.735961 -0.018879 0.049980 -0.035102 0.063926 -0.010500 0.004660 -0.008811 -0.004737 -0.013166 -0.010395 -0.006994 0.017389 2.020425 1.643279 -0.052785 0.022892 2.398572 -0.747275 2.019426 0.002984 36 H 7.757065 3.801091 5.483309 0.037336 1.157963 0.80383228E+01 0.79374802E+02 1.843711 1.669045 -1.111631 2.335339 0.995806 3.840746 10.947852 0.477295 1.299577 -0.702946 -0.044232 0.017843 0.040341 0.062467 -0.004135 -0.005335 -0.003920 0.006990 0.006390 -0.009553 0.001930 0.007623 1.948810 2.310984 -0.303000 -0.628011 1.532440 0.287453 2.003005 0.002444 37 C 4.054739 8.246522 6.896732 0.545430 19.498318 0.20507463E+03 0.40624986E+04 6.616160 5.045223 0.189370 2.126019 0.999715 22.057560 61.452870 0.664270 0.465458 -1.017946 0.050832 0.024694 0.036842 0.067461 -0.006384 -0.087408 0.008767 0.165072 0.081209 -0.096692 -0.041696 0.138388 7.483879 5.018744 -0.162613 1.576200 11.556922 -0.566540 5.875972 -0.005873 38 C 4.726524 5.625630 10.451031 0.527593 18.993511 0.20300140E+03 0.40016119E+04 6.435270 4.984097 0.303284 2.164729 0.999804 21.921290 60.446909 0.677119 0.458886 -1.024026 0.014065 0.041302 -0.045681 0.063170 -0.011354 0.046739 -0.027761 0.179215 -0.183525 -0.091503 -0.041660 0.133163 7.162517 4.123803 -0.152838 -1.199962 8.673678 1.933525 8.690070 -0.005711 39 C 7.818137 6.341198 8.239039 0.540837 19.658250 0.20066962E+03 0.39379337E+04 6.559894 4.929094 0.378457 2.190778 0.999798 21.672386 59.315827 0.687441 0.454029 -1.028397 -0.059111 0.032920 0.005664 0.067897 -0.005541 -0.026842 -0.110095 -0.087352 0.088071 -0.095426 -0.045005 0.140431 7.478101 7.913584 0.721908 1.186535 7.251025 3.720680 7.269695 -0.008307 40 C 3.492081 10.445009 9.988779 0.532646 19.027133 0.20156643E+03 0.39585774E+04 6.408546 4.934436 0.488037 2.227754 0.999793 21.656289 59.227718 0.688489 0.452989 -1.029342 0.053437 -0.024396 -0.032966 0.067361 0.055889 0.069056 0.079207 0.061032 -0.053390 -0.099692 -0.038928 0.138620 7.179225 5.937051 -0.899813 -1.749209 7.754689 -2.823243 7.845937 -0.009915 41 C 7.673968 10.436531 8.400531 0.542095 19.721885 0.20641115E+03 0.40909008E+04 6.647079 5.046914 0.154721 2.114333 0.999741 22.013934 61.115134 0.667837 0.462754 -1.020606 -0.019465 -0.054189 0.031660 0.065710 -0.005553 -0.049300 0.096815 -0.083316 0.185954 -0.099022 -0.045869 0.144892 7.506009 9.380502 -0.646739 2.026743 6.831304 -2.770068 6.306220 -0.007047 42 C 6.581692 9.022071 12.317815 0.530366 19.427579 0.21260019E+03 0.42433686E+04 6.595583 5.124155 0.301553 2.166280 0.999704 22.040407 61.337137 0.662593 0.463140 -1.020737 -0.042774 -0.010458 -0.048756 0.065697 -0.040602 0.028311 -0.037941 -0.193598 -0.152904 -0.092007 -0.048118 0.140126 7.353849 9.870749 0.915988 -0.531717 4.002688 0.922522 8.188111 -0.007871 43 C 9.060588 8.594606 0.511143 0.544917 19.497376 0.20509246E+03 0.40627007E+04 6.614947 5.044845 0.191362 2.126765 0.999716 22.052629 61.426167 0.664452 0.465347 -1.018067 0.051046 -0.024882 -0.037118 0.067842 0.006369 0.086950 0.009107 0.164966 0.081852 -0.096794 -0.041151 0.137945 7.482160 5.017740 0.162799 -1.575649 11.554101 -0.566779 5.874637 -0.006771 44 C 9.732374 10.860652 11.772596 0.527518 18.991345 0.20297757E+03 0.40009554E+04 6.434438 4.983660 0.304743 2.165240 0.999807 21.918857 60.435361 0.677190 0.458860 -1.024058 0.013941 -0.041241 0.045655 0.063084 0.011292 -0.046798 -0.027624 0.179288 -0.183980 -0.091470 -0.041799 0.133270 7.161386 4.123287 0.152671 1.199589 8.672554 1.933062 8.688316 -0.005930 45 C 2.812287 10.145085 13.984587 0.540622 19.663955 0.20072864E+03 0.39395411E+04 6.562155 4.930496 0.376988 2.190288 0.999801 21.677301 59.340505 0.687174 0.454154 -1.028285 -0.059471 -0.033027 -0.005390 0.068240 0.005659 0.026797 -0.109893 -0.086844 0.088034 -0.095336 -0.044750 0.140086 7.480847 7.916284 -0.722076 -1.186887 7.253896 3.722477 7.272362 -0.009018 46 C 8.497931 6.041273 12.234847 0.532688 19.028592 0.20156314E+03 0.39586268E+04 6.409282 4.934601 0.485482 2.226806 0.999790 21.659654 59.244146 0.688412 0.453027 -1.029287 0.053301 0.024103 0.032788 0.067060 -0.056062 -0.069561 0.079363 0.061422 -0.053920 -0.100034 -0.039204 0.139238 7.180257 5.938219 0.900099 1.749928 7.755451 -2.823368 7.847100 -0.009446 47 C 2.668118 6.049751 13.823096 0.541422 19.728129 0.20648708E+03 0.40927297E+04 6.647845 5.047344 0.156838 2.114909 0.999744 22.019549 61.130602 0.667916 0.462662 -1.020670 -0.019116 0.054477 -0.031239 0.065643 0.005361 0.049186 0.096581 -0.083236 0.186820 -0.098999 -0.045716 0.144715 7.506958 9.381856 0.646630 -2.027145 6.831933 -2.770465 6.307086 -0.007289 48 C 1.575842 7.464212 9.905811 0.530437 19.427734 0.21260758E+03 0.42436260E+04 6.596362 5.124861 0.301452 2.166348 0.999702 22.039969 61.340156 0.662416 0.463251 -1.020659 -0.042916 0.010456 0.048683 0.065735 0.040685 -0.028300 -0.037853 -0.193453 -0.152707 -0.091967 -0.048063 0.140030 7.354622 9.871439 -0.915710 0.532638 4.002983 0.922444 8.189443 -0.007842 49 C 5.956961 2.744333 7.919019 0.545398 19.498835 0.20508160E+03 0.40626936E+04 6.616380 5.045375 0.189237 2.125973 0.999715 22.058383 61.456706 0.664243 0.465470 -1.017934 -0.050844 -0.024722 -0.036861 0.067491 -0.006372 -0.087389 0.008794 0.165015 0.081326 -0.096687 -0.041669 0.138355 7.484129 5.018889 -0.162542 1.576261 11.557307 -0.566455 5.876192 -0.006056 50 C 5.285176 5.365225 4.364720 0.527597 18.993700 0.20300303E+03 0.40016444E+04 6.435221 4.984090 0.303567 2.164801 0.999806 21.921332 60.446644 0.677126 0.458881 -1.024030 -0.014077 -0.041284 0.045703 0.063176 -0.011357 0.046788 -0.027810 0.179309 -0.183671 -0.091597 -0.041656 0.133252 7.162453 4.123798 -0.152858 -1.199939 8.673580 1.933566 8.689981 -0.005702 51 C 2.193563 4.649657 6.576712 0.540603 19.658893 0.20068081E+03 0.39381357E+04 6.559619 4.928904 0.379477 2.191078 0.999797 21.672447 59.312289 0.687535 0.453969 -1.028450 0.059097 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5.124077 0.301897 2.166455 0.999704 22.038919 61.333140 0.662559 0.463174 -1.020714 0.042797 0.010449 0.048557 0.065563 -0.040647 0.028171 -0.037892 -0.193637 -0.152943 -0.091904 -0.048228 0.140132 7.353692 9.870489 0.915832 -0.532095 4.002558 0.922422 8.188028 -0.007812 55 C 0.951111 2.396249 14.304608 0.544858 19.497763 0.20509692E+03 0.40628346E+04 6.615092 5.044935 0.191489 2.126803 0.999717 22.053451 61.429969 0.664435 0.465354 -1.018057 -0.051060 0.024910 0.037077 0.067840 0.006336 0.086938 0.009103 0.165006 0.081783 -0.096802 -0.041139 0.137941 7.482313 5.017923 0.162751 -1.575758 11.554200 -0.566753 5.874814 -0.006900 56 C 0.279326 0.130203 3.043155 0.527529 18.990186 0.20296535E+03 0.40006585E+04 6.434347 4.983614 0.304380 2.165153 0.999806 21.917689 60.431929 0.677171 0.458879 -1.024046 -0.013885 0.041249 -0.045620 0.063051 0.011324 -0.046788 -0.027544 0.179305 -0.183906 -0.091380 -0.041885 0.133265 7.161260 4.123226 0.152680 1.199573 8.672508 1.933016 8.688047 -0.006140 57 C 7.199413 0.845770 0.831164 0.540812 19.662727 0.20071122E+03 0.39392296E+04 6.562672 4.930862 0.375338 2.189828 0.999802 21.676582 59.344466 0.687007 0.454261 -1.028194 0.059449 0.033094 0.005389 0.068253 0.005593 0.026788 -0.109940 -0.086866 0.087895 -0.095327 -0.044806 0.140132 7.481439 7.916972 -0.722174 -1.187044 7.254442 3.722738 7.272904 -0.009155 58 C 1.513769 4.949582 2.580904 0.532775 19.025498 0.20152734E+03 0.39577351E+04 6.408805 4.934312 0.485584 2.226930 0.999791 21.656332 59.233011 0.688403 0.453055 -1.029275 -0.053318 -0.024123 -0.032675 0.067026 -0.056076 -0.069582 0.079221 0.061308 -0.053675 -0.099845 -0.039326 0.139170 7.179665 5.937720 0.900112 1.749622 7.754971 -2.823130 7.846304 -0.009628 59 C 7.343582 4.941104 0.992655 0.541584 19.727702 0.20648093E+03 0.40925977E+04 6.647695 5.047251 0.155834 2.114612 0.999741 22.020230 61.133413 0.667922 0.462659 -1.020667 0.019071 -0.054601 0.031266 0.065746 0.005321 0.049153 0.096454 -0.083214 0.186610 -0.098936 -0.045609 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11.153242 8.198327 0.094453 1.731824 16.323580 2.327506 8.937819 0.055530 101 O 7.958300 0.209787 0.099266 -0.506372 35.060594 0.48059908E+03 0.11204993E+05 8.428328 6.728309 0.602214 2.249882 0.999159 26.576726 68.219876 0.743733 0.353232 -1.146569 -0.022318 0.048616 0.031075 0.061865 -0.051180 -0.044278 -0.032578 -0.059873 0.047069 -0.094320 0.040093 0.054227 9.629528 10.258250 -3.468110 -3.369716 9.379206 4.327140 9.251127 0.033223 102 O 7.518787 1.738837 1.677143 -0.573385 45.236844 0.66998299E+03 0.17016806E+05 10.086317 8.035251 0.073939 2.048274 0.998265 28.929216 78.159606 0.667307 0.361382 -1.137125 -0.002390 -0.044850 -0.053024 0.069489 0.005909 0.027951 -0.000920 -0.102064 0.136285 -0.080304 0.028639 0.051665 11.646270 9.773810 0.756851 -0.589387 12.582705 6.500084 12.582296 0.053285 103 O 1.278494 5.708415 1.641585 -0.503318 32.765583 0.44069073E+03 0.10053559E+05 8.022448 6.400728 0.557720 2.233221 0.999379 26.372566 66.948518 0.770130 0.348623 -1.150421 -0.005977 -0.040291 0.042403 0.058797 -0.068032 -0.039226 -0.029264 -0.006917 0.116206 -0.104051 0.045635 0.058415 9.181969 5.985599 -1.123199 2.228730 9.210882 -5.335184 12.349425 0.032917 104 O 0.901053 3.875493 2.850550 -0.567752 41.961997 0.66637268E+03 0.16917855E+05 9.589371 8.040885 -0.001016 2.024486 0.998646 28.908045 78.321237 0.663065 0.363850 -1.134146 0.019360 0.062470 -0.029299 0.071664 0.002233 -0.059050 0.004850 -0.052261 -0.137509 -0.087504 0.038171 0.049334 10.587332 9.373635 3.292731 0.430350 13.583638 -3.421804 8.804722 0.053264 105 O 8.534974 4.532020 1.019324 -0.552194 40.675817 0.63213409E+03 0.15852253E+05 9.434788 7.838316 -0.076510 2.006831 0.998364 28.596734 77.223148 0.670126 0.364475 -1.132666 -0.073359 0.011170 0.003524 0.074288 -0.010226 0.014160 0.061822 0.039321 0.034038 -0.074620 0.016478 0.058142 10.479660 14.149240 -1.407813 -1.275586 9.706598 -2.681664 7.583141 0.059443 106 O 6.369444 4.459609 1.579359 -0.498978 32.972554 0.44656924E+03 0.10220756E+05 8.067213 6.449934 0.594899 2.251612 0.999344 26.252182 66.735765 0.766053 0.349344 -1.149908 0.048715 0.004467 -0.026609 0.055688 0.060747 -0.033918 0.035089 0.002392 0.104076 -0.096287 0.043401 0.052886 9.186744 10.992254 2.846168 -4.221791 7.480339 -3.198816 9.087639 0.041539 107 O 8.125496 3.373288 3.686159 -0.556187 40.326606 0.63529806E+03 0.15956105E+05 9.387501 7.870947 0.011563 2.034030 0.998797 28.655909 77.515575 0.666882 0.365686 -1.131400 0.034961 0.017503 0.056729 0.068897 0.027502 0.030533 -0.002895 -0.104199 0.094407 -0.082717 0.036611 0.046106 10.367087 10.339997 0.390953 1.453334 5.903524 1.485609 14.857739 0.057252 108 O 9.551162 3.346698 5.412194 -0.494445 32.495166 0.45033819E+03 0.10337736E+05 8.016199 6.496791 0.556602 2.238385 0.999116 26.338103 67.245776 0.759153 0.351472 -1.147159 -0.046508 -0.004621 -0.039418 0.061140 0.004873 0.040868 -0.034326 -0.003378 -0.228588 -0.097948 0.043141 0.054808 9.041020 15.287257 -1.344418 2.065659 5.157582 0.181991 6.678222 0.039669 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 36.017455 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= 39800 The rms potential error without charges in kcal/mol is= 2.94644 The rms potential error with partial charges in kcal/mol is= 0.81479 The RRMSE value at monopole order= 0.27653 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79885 The RRMSE value at monopole order with cloud penetration is= 0.27112 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75830 The RRMSE value at dipole order= 0.25736 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73780 The RRMSE value at dipole order with cloud penetration= 0.25040 ****************************************************** 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.