138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.725000 0.000000 0.000000 }, { 3.672956 12.815029 0.000000 }, { 1.063519 6.243226 13.885294 }] Co 2.054622 3.846297 8.172467 0.709238 Co 13.406853 15.211958 5.712827 0.858773 H 5.775036 13.994706 9.689158 0.100471 H 4.573569 12.693522 11.136006 0.126529 H 12.452751 15.464164 11.133229 0.123898 H 13.705231 16.729729 9.664165 0.107330 H 13.269706 12.273847 12.542586 0.089426 H 11.550381 10.859856 12.855005 0.119486 H 9.046111 3.408141 0.434610 0.113455 H 7.772448 4.519073 1.961992 0.115648 H 7.077223 8.923632 3.096421 0.119007 H 8.319290 10.118452 1.541268 0.108372 H 9.648776 9.050499 0.063872 0.103727 H 5.268963 7.469718 3.208891 0.074004 H 5.935759 4.373969 4.911228 0.137593 H 4.655412 3.463314 6.602457 0.102406 H 2.176847 6.453455 6.460827 0.099071 H 3.397348 7.468536 4.825140 0.128273 H 9.688681 16.714385 10.852746 0.107837 H 10.991418 17.488479 12.580076 0.105744 H 4.418116 7.181647 13.638136 0.113434 H 3.113412 6.361386 11.859430 0.112850 H 6.717968 7.779941 6.016498 0.094981 H 7.771659 5.766043 6.126192 0.111120 H 10.761947 7.423027 8.129840 0.117818 H 9.688278 9.469522 8.027088 0.101274 H 9.686439 5.063549 4.196136 0.095994 H 10.887906 6.364733 2.749288 0.123960 H 3.008724 3.594091 2.752065 0.121398 H 1.756244 2.328526 4.221129 0.103126 H 2.191769 6.784408 1.342708 0.088480 H 3.911094 8.198399 1.030289 0.119364 H 6.415364 15.650114 13.450684 0.113143 H 7.689027 14.539182 11.923302 0.115570 H 8.384252 10.134623 10.788873 0.119005 H 7.142185 8.939803 12.344026 0.108209 H 5.812699 10.007756 13.821422 0.103862 H 10.192512 11.588537 10.676403 0.073293 H 9.525716 14.684286 8.974066 0.135490 H 10.806063 15.594941 7.282837 0.098047 H 13.284628 12.604800 7.424467 0.094807 H 12.064127 11.589719 9.060154 0.125828 H 5.772794 2.343870 3.032548 0.107702 H 4.470057 1.569776 1.305218 0.105804 H 11.043359 11.876608 0.247158 0.113022 H 12.348063 12.696869 2.025864 0.112992 H 8.743507 11.278314 7.868796 0.095800 H 7.689816 13.292212 7.759102 0.111909 H 4.699528 11.635228 5.755454 0.118181 H 5.773197 9.588733 5.858206 0.101216 C 4.947340 14.300066 9.983526 0.093185 C 4.229110 13.509346 10.852746 -0.186225 C 13.720925 13.932078 11.299852 0.113471 C 13.277277 15.145267 10.845803 -0.178670 C 14.034453 15.912426 9.964087 0.090735 C 12.931721 13.087272 12.245441 0.031282 C 11.030633 12.699930 13.518722 0.151137 C 11.011213 11.312096 13.461793 -0.211179 C 9.077242 4.336113 0.474877 -0.065991 C 8.308988 5.000195 1.373256 -0.124405 C 8.308707 6.382904 1.430185 0.017404 C 7.511483 7.114412 2.370220 0.152102 C 7.560293 8.472608 2.441035 -0.186672 C 8.337358 9.187588 1.528771 -0.061255 C 9.109461 8.552915 0.635946 -0.149370 C 9.119390 7.134686 0.548469 0.011093 C 5.617129 6.718856 3.633781 0.047889 C 4.814638 6.045772 4.687675 0.117781 C 5.180940 4.820129 5.219482 -0.167906 C 4.390858 4.271285 6.224777 0.091840 C 2.942876 6.030427 6.147020 0.092474 C 3.671929 6.647552 5.165329 -0.201094 C 8.104462 17.802972 11.181827 -0.012630 C 9.337985 17.367064 11.415100 -0.099080 C 10.138296 17.839709 12.463440 -0.151439 C 6.015050 5.993004 13.317385 0.073762 C 4.752510 6.508300 13.089667 -0.164918 C 3.958660 6.003978 12.010779 -0.106301 C 8.076460 8.885419 6.975972 0.077568 C 7.542417 7.729404 6.442776 -0.144932 C 8.169809 6.514375 6.510814 -0.103106 C 9.376999 6.396050 7.142595 -0.023785 C 9.940805 7.491571 7.698007 -0.108265 C 9.293366 8.729700 7.627192 -0.154914 C 3.606083 4.512505 10.044622 0.565583 C 10.077415 5.065292 7.189805 0.577089 C 10.514135 4.758189 3.901768 0.095136 C 11.232365 5.548909 3.032548 -0.188789 C 1.740550 5.126177 2.585442 0.110605 C 2.184198 3.912988 3.039491 -0.181804 C 1.427022 3.145829 3.921207 0.092904 C 2.529754 5.970983 1.639853 0.031945 C 4.430842 6.358325 0.366572 0.151395 C 4.450262 7.746159 0.423501 -0.213473 C 6.384233 14.722142 13.410417 -0.067491 C 7.152487 14.058060 12.512038 -0.126735 C 7.152768 12.675351 12.455109 0.016870 C 7.949992 11.943843 11.515074 0.151837 C 7.901182 10.585647 11.444259 -0.187604 C 7.124117 9.870667 12.356523 -0.061811 C 6.352014 10.505340 13.249348 -0.150198 C 6.342085 11.923569 13.336825 0.010485 C 9.844346 12.339399 10.251513 0.048413 C 10.646837 13.012483 9.197619 0.116001 C 10.280535 14.238126 8.665812 -0.170615 C 11.070617 14.786970 7.660517 0.094831 C 12.518599 13.027828 7.738274 0.093242 C 11.789546 12.410703 8.719965 -0.203396 C 7.357013 1.255283 2.703467 -0.012577 C 6.123490 1.691191 2.470194 -0.099431 C 5.323179 1.218546 1.421854 -0.151322 C 5.773469 0.250222 0.567909 0.073115 C 10.708965 12.549955 0.795627 -0.165990 C 11.502815 13.054277 1.874515 -0.104557 C 7.385015 10.172836 6.909322 0.078272 C 7.919058 11.328851 7.442518 -0.143794 C 7.291666 12.543880 7.374480 -0.102996 C 6.084476 12.662205 6.742699 -0.023643 C 5.520670 11.566684 6.187287 -0.108046 C 6.168109 10.328555 6.258102 -0.155112 C 8.182436 1.730721 3.840672 0.569868 C 5.384060 13.992963 6.695489 0.574629 N 4.514298 15.484930 9.540586 -0.177849 N 11.780827 13.495875 12.641172 -0.257219 N 6.759722 6.296683 3.301923 -0.237262 N 3.278524 4.843263 6.676049 -0.173214 N 10.947177 3.573325 4.344708 -0.225855 N 3.680648 5.562380 1.244122 -0.260234 N 8.701753 12.761572 10.583371 -0.239522 N 12.182951 14.214992 7.209245 -0.221508 O 7.577438 16.349714 9.397567 -0.528486 O 2.538944 5.159631 9.776636 -0.545261 O 11.255678 5.060790 7.624415 -0.542947 O 9.443395 4.065456 6.778801 -0.575533 O 7.884037 2.708541 4.487727 -0.537033 O 12.922531 13.898624 4.108658 -0.576984 O 4.205797 13.997465 6.260879 -0.552367 O 6.018080 14.992799 7.106493 -0.549116 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 2.054622 3.846297 8.172467 0.709238 120.598969 0.23870136E+04 0.80055163E+05 19.698704 15.838970 0.815893 2.074899 0.995838 51.132315 139.452994 0.463384 0.394122 -1.157764 0.025391 0.015515 0.009151 0.031132 -0.106507 0.031381 0.073221 -0.087832 -0.137282 -0.142117 -0.006666 0.148783 24.518104 24.388447 4.468904 1.122011 20.415516 -3.200229 28.750349 1.150787 2 Co 13.406853 15.211958 5.712827 0.858773 113.700883 0.22133904E+04 0.72482087E+05 18.515036 14.901895 1.019671 2.165951 0.995295 47.723663 126.538083 0.497138 0.376232 -1.177134 -0.011386 -0.009992 0.007086 0.016724 -0.151703 0.137085 0.100977 -0.134633 -0.237156 -0.274450 0.068460 0.205990 23.044630 22.871712 4.197399 0.951736 19.260374 -2.989099 27.001804 2.855248 3 H 5.775036 13.994706 9.689158 0.100471 0.978508 0.69968195E+01 0.67340529E+02 1.707181 1.605656 -1.190973 2.318401 0.994588 3.706109 10.741902 0.460569 1.381770 -0.686023 0.043377 -0.016716 -0.014316 0.048641 -0.007925 -0.008547 -0.005581 0.001313 -0.026652 -0.016588 0.003792 0.012796 1.771361 2.238866 -0.268446 -0.321603 1.448807 0.052667 1.626409 -0.000270 4 H 4.573569 12.693522 11.136006 0.126529 1.114697 0.85132394E+01 0.85212278E+02 1.805131 1.731957 -1.113028 2.361174 0.996169 3.554033 10.173302 0.463114 1.321328 -0.700587 0.013238 -0.031875 0.009232 0.035728 -0.004715 -0.010340 -0.004259 -0.011809 -0.026901 -0.017576 0.005508 0.012068 1.821369 1.825426 -0.358825 0.141788 1.994447 -0.332349 1.644234 0.000012 5 H 12.452751 15.464164 11.133229 0.123898 0.981123 0.70195706E+01 0.67184447E+02 1.667261 1.576532 -1.109981 2.355909 0.996926 3.556297 10.067083 0.481972 1.327781 -0.697326 -0.030930 0.014337 0.009848 0.035485 -0.014721 -0.001901 -0.001950 -0.001009 -0.027852 -0.012437 -0.006935 0.019372 1.706029 2.114746 -0.227757 -0.332938 1.489931 0.022411 1.513411 -0.000094 6 H 13.705231 16.729729 9.664165 0.107330 1.130255 0.81939362E+01 0.80874308E+02 1.798989 1.679530 -0.940344 2.440938 0.998337 3.438882 9.633413 0.480700 1.290964 -0.707823 -0.019906 0.043286 -0.015148 0.049994 -0.011255 -0.004502 -0.005148 -0.002817 -0.038619 -0.016772 -0.001034 0.017806 1.855472 1.571313 -0.260610 0.074081 2.279953 -0.488691 1.715150 -0.000193 7 H 13.269706 12.273847 12.542586 0.089426 1.184474 0.95591923E+01 0.98047593E+02 1.842112 1.802163 -1.030509 2.377027 0.996888 3.722294 10.626984 0.468697 1.274085 -0.710212 0.010481 -0.033850 0.014236 0.038188 -0.006127 -0.003522 -0.004303 -0.001899 -0.012582 -0.009650 0.001259 0.008391 1.839628 1.894514 -0.189945 0.032856 1.934263 -0.337802 1.690107 -0.000035 8 H 11.550381 10.859856 12.855005 0.119486 1.060191 0.79548857E+01 0.77003380E+02 1.639047 1.590987 -0.884076 2.458589 0.999094 3.271770 8.726682 0.530273 1.193248 -0.730631 0.019115 -0.023209 -0.022352 0.037466 -0.003801 -0.013013 0.003272 -0.021979 -0.011335 -0.019746 0.004082 0.015665 1.635901 1.669195 -0.128592 -0.289881 1.525905 0.157507 1.712604 -0.000038 9 H 9.046111 3.408141 0.434610 0.113455 1.052325 0.76827727E+01 0.73926398E+02 1.652189 1.579740 -0.760316 2.519553 0.999768 3.250939 8.722638 0.522565 1.218104 -0.724895 -0.002718 -0.039148 -0.000462 0.039245 -0.000304 -0.013297 0.002129 -0.014350 -0.007584 -0.017677 0.007009 0.010669 1.662955 1.375389 0.082398 -0.011569 2.242789 -0.009414 1.370688 -0.000004 10 H 7.772448 4.519073 1.961992 0.115648 0.980753 0.72401188E+01 0.70623417E+02 1.735287 1.654185 -1.323314 2.252207 0.993558 3.860168 11.444436 0.443046 1.417274 -0.678372 -0.019897 -0.022784 0.020058 0.036295 0.004347 -0.005065 -0.007206 -0.010216 -0.027806 -0.012756 -0.001683 0.014438 1.775209 1.747050 0.262543 -0.345229 1.747203 -0.297445 1.831373 -0.000046 11 H 7.077223 8.923632 3.096421 0.119007 1.064824 0.77920495E+01 0.75782997E+02 1.704785 1.619446 -0.960378 2.425242 0.998307 3.417693 9.437001 0.498969 1.262154 -0.713367 -0.011798 0.022280 0.024801 0.035365 -0.001352 -0.010279 0.001253 -0.021710 0.001457 -0.017115 0.005842 0.011273 1.730684 1.569509 -0.131106 -0.376744 1.646505 0.317571 1.976036 -0.000011 12 H 8.319290 10.118452 1.541268 0.108372 1.094530 0.77150097E+01 0.74817277E+02 1.736394 1.610231 -0.827048 2.485053 0.999159 3.408402 9.385341 0.501152 1.260292 -0.713919 -0.003367 0.037675 0.000008 0.037825 -0.002153 -0.014752 0.002615 -0.016597 -0.005250 -0.019609 0.006359 0.013250 1.791550 1.346465 0.064505 -0.046671 2.613103 -0.031501 1.415081 -0.000008 13 H 9.648776 9.050499 0.063872 0.103727 1.162435 0.87428727E+01 0.88157559E+02 1.837724 1.736644 -1.337687 2.229065 0.994749 3.845671 11.074357 0.469572 1.293596 -0.703812 0.018299 0.022588 -0.018970 0.034712 0.008857 -0.005351 -0.005767 -0.011265 -0.028990 -0.012320 -0.005165 0.017485 1.868928 1.776692 0.243740 -0.406034 1.953957 -0.333228 1.876135 -0.000054 14 H 5.268963 7.469718 3.208891 0.074004 1.266893 0.10376728E+02 0.10854774E+03 1.907544 1.859599 -1.213303 2.274926 0.995131 3.937406 11.321107 0.468529 1.249711 -0.714251 -0.010048 0.025999 -0.022003 0.035511 -0.006558 -0.000798 -0.005506 0.003244 -0.007934 -0.009228 0.000375 0.008853 1.915289 1.847658 -0.112515 0.068748 1.936428 -0.350560 1.961781 -0.000004 15 H 5.935759 4.373969 4.911228 0.137593 0.950630 0.66666681E+01 0.63568977E+02 1.682220 1.573742 -1.407375 2.220569 0.993944 3.718180 10.824832 0.461084 1.393123 -0.682719 0.027788 -0.016096 -0.009649 0.033532 -0.006165 0.001811 -0.003342 -0.000495 -0.003882 -0.005818 -0.002420 0.008238 1.734723 2.031425 -0.281985 -0.288451 1.605351 0.087101 1.567393 0.000080 16 H 4.655412 3.463314 6.602457 0.102406 1.040130 0.73002280E+01 0.70550686E+02 1.742949 1.614022 -1.004494 2.408398 0.997300 3.551863 10.099557 0.473617 1.338178 -0.696048 0.014435 -0.042226 0.020096 0.048941 -0.010903 -0.003744 -0.007944 -0.009464 -0.015060 -0.015260 -0.000285 0.015545 1.811588 1.561590 -0.177302 0.066765 2.159289 -0.496126 1.713886 -0.000175 17 H 2.176847 6.453455 6.460827 0.099071 1.145310 0.81400794E+01 0.80108946E+02 1.797106 1.657383 -0.954423 2.423013 0.998453 3.512651 9.785200 0.491819 1.265460 -0.712264 -0.037388 0.023269 0.015339 0.046632 -0.013026 -0.005435 -0.004004 -0.008340 -0.013517 -0.015550 -0.000380 0.015930 1.877269 2.413275 -0.337638 -0.469735 1.589000 0.118546 1.629533 -0.000147 18 H 3.397348 7.468536 4.825140 0.128273 1.039590 0.76486824E+01 0.73040735E+02 1.601362 1.548748 -0.814215 2.501540 0.999644 3.118447 8.160443 0.545408 1.175996 -0.736063 -0.012988 0.030923 -0.012308 0.035727 -0.009337 -0.007760 -0.008392 -0.006257 -0.018398 -0.017744 0.004437 0.013307 1.598647 1.467721 -0.146166 0.015579 1.860427 -0.214970 1.467793 -0.000025 19 H 9.688681 16.714385 10.852746 0.107837 1.023647 0.72929627E+01 0.70227081E+02 1.699772 1.594428 -0.958019 2.420682 0.998169 3.517271 9.874465 0.486596 1.307186 -0.702489 0.012911 -0.025602 -0.021559 0.035874 -0.008464 -0.001182 0.007618 0.005751 -0.004371 -0.011645 -0.000440 0.012085 1.749462 1.565882 -0.211829 -0.113355 1.864829 0.460029 1.817675 0.000168 20 H 10.991418 17.488479 12.580076 0.105744 1.045973 0.75783449E+01 0.73311877E+02 1.690090 1.599795 -0.912766 2.439369 0.998379 3.485540 9.649282 0.499943 1.266442 -0.711616 0.031728 -0.014013 0.004235 0.034942 -0.008439 0.003206 0.008292 0.012881 -0.006670 -0.015444 0.003654 0.011790 1.716521 2.004699 -0.226438 0.189667 1.601454 0.066945 1.543410 -0.000029 21 H 4.418116 7.181647 13.638136 0.113434 1.089054 0.77361015E+01 0.74497639E+02 1.678730 1.573210 -0.860678 2.468094 0.999182 3.306784 8.848459 0.530156 1.199727 -0.728346 -0.014518 0.027202 0.020307 0.036920 -0.010985 0.003418 0.010715 0.007801 -0.012825 -0.018077 0.003469 0.014607 1.724255 1.501647 -0.121143 0.003446 1.926457 0.474950 1.744660 -0.000008 22 H 3.113412 6.361386 11.859430 0.112850 1.190381 0.88304948E+01 0.87315246E+02 1.734054 1.646029 -1.053472 2.376719 0.997622 3.356342 8.905526 0.538369 1.150592 -0.740899 -0.037642 0.017246 -0.007117 0.042012 -0.013020 0.000215 0.009437 0.007583 -0.024108 -0.016910 -0.001887 0.018797 1.748470 2.127489 -0.265398 0.244237 1.591583 0.039304 1.526337 -0.000100 23 H 6.717968 7.779941 6.016498 0.094981 1.105376 0.81770749E+01 0.81419536E+02 1.805429 1.698848 -1.287513 2.253086 0.993899 3.896906 11.302476 0.464765 1.323556 -0.696918 -0.026797 0.002261 -0.012383 0.029606 -0.003327 0.006479 0.000084 0.000320 -0.023055 -0.010713 0.001996 0.008717 1.849463 2.124116 -0.085987 0.433463 1.743349 0.078637 1.680924 -0.000016 24 H 7.771659 5.766043 6.126192 0.111120 1.038115 0.74729144E+01 0.73313571E+02 1.788621 1.668249 -1.325492 2.248954 0.993244 3.864056 11.407521 0.447043 1.396570 -0.682356 -0.014563 -0.031715 -0.015465 0.038172 0.004597 0.004979 0.007382 -0.009147 -0.027333 -0.012621 -0.001697 0.014318 1.862318 1.739993 0.255013 0.236929 2.211817 0.330607 1.635145 0.000006 25 H 10.761947 7.423027 8.129840 0.117818 1.109144 0.79908811E+01 0.77451340E+02 1.691896 1.593858 -0.900622 2.452990 0.999050 3.283249 8.767430 0.530073 1.192164 -0.730682 0.035653 -0.003716 0.019965 0.041031 0.003217 0.013912 0.003637 0.007893 -0.019806 -0.015357 -0.001730 0.017087 1.725230 2.086283 -0.206055 0.338719 1.577837 -0.001182 1.511571 0.000057 26 H 9.688278 9.469522 8.027088 0.101274 1.086427 0.76350891E+01 0.73809923E+02 1.712898 1.587981 -0.934285 2.424760 0.998294 3.507603 9.626365 0.511562 1.238533 -0.717421 0.014886 0.026551 0.014608 0.033763 -0.000841 0.012879 0.004919 -0.000952 -0.025976 -0.017674 0.005237 0.012437 1.779347 1.511375 0.132816 0.161319 2.300893 0.407036 1.525772 0.000043 27 H 9.686439 5.063549 4.196136 0.095994 0.992766 0.71221688E+01 0.68841576E+02 1.721728 1.618296 -1.192089 2.314591 0.994397 3.741142 10.861393 0.459550 1.378908 -0.686482 -0.042625 0.016592 0.014090 0.047862 -0.008108 -0.008403 -0.005486 0.001018 -0.026317 -0.016448 0.003585 0.012863 1.787006 2.260991 -0.272300 -0.326120 1.460063 0.053316 1.639963 -0.000018 28 H 10.887906 6.364733 2.749288 0.123960 1.126065 0.86199067E+01 0.86522793E+02 1.814294 1.740233 -1.116540 2.357140 0.996058 3.575367 10.238647 0.463164 1.317479 -0.701310 -0.013526 0.031336 -0.008958 0.035286 -0.004924 -0.010385 -0.004299 -0.011380 -0.026937 -0.017629 0.005603 0.012027 1.830794 1.834863 -0.361570 0.142869 2.005153 -0.335234 1.652366 0.000280 29 H 3.008724 3.594091 2.752065 0.121398 0.990416 0.71008527E+01 0.68145080E+02 1.675758 1.583978 -1.112303 2.352487 0.996899 3.577206 10.133454 0.481685 1.325010 -0.697826 0.030442 -0.014514 -0.009708 0.035094 -0.014755 -0.001859 -0.002098 -0.001198 -0.028236 -0.012550 -0.006925 0.019475 1.715047 2.127101 -0.229101 -0.336043 1.496977 0.022365 1.521062 0.000235 30 H 1.756244 2.328526 4.221129 0.103126 1.147611 0.83480478E+01 0.82769629E+02 1.815297 1.693518 -0.950363 2.432969 0.998177 3.472723 9.746247 0.479506 1.288326 -0.708275 0.019358 -0.042734 0.014746 0.049176 -0.011228 -0.004480 -0.005029 -0.002990 -0.038366 -0.016628 -0.001118 0.017746 1.872817 1.584576 -0.264177 0.074992 2.303206 -0.495917 1.730669 -0.000025 31 H 2.191769 6.784408 1.342708 0.088480 1.190728 0.96226533E+01 0.98855652E+02 1.847720 1.807352 -1.036534 2.373456 0.996799 3.733918 10.666448 0.468357 1.272981 -0.710411 -0.010515 0.033681 -0.014029 0.037971 -0.006039 -0.003448 -0.004167 -0.001799 -0.012701 -0.009469 0.001166 0.008302 1.845385 1.900692 -0.190564 0.032635 1.940355 -0.339549 1.695107 -0.000038 32 H 3.911094 8.198399 1.030289 0.119364 1.061423 0.79670435E+01 0.77149833E+02 1.640111 1.592017 -0.887672 2.456656 0.999065 3.274765 8.736046 0.530199 1.192970 -0.730680 -0.019048 0.023127 0.022406 0.037413 -0.003728 -0.013100 0.003259 -0.022160 -0.011367 -0.019884 0.004186 0.015698 1.636980 1.670420 -0.128457 -0.290113 1.526960 0.157459 1.713560 -0.000070 33 H 6.415364 15.650114 13.450684 0.113143 1.054513 0.77038647E+01 0.74188580E+02 1.655156 1.582427 -0.761438 2.518779 0.999759 3.256144 8.743327 0.521805 1.218905 -0.724694 0.002860 0.039114 0.000644 0.039224 -0.000272 -0.013462 0.002166 -0.014343 -0.007651 -0.017847 0.007074 0.010773 1.665998 1.377733 0.082643 -0.011692 2.247293 -0.009463 1.372968 0.000007 34 H 7.689027 14.539182 11.923302 0.115570 0.983240 0.72641789E+01 0.70925508E+02 1.738774 1.657314 -1.329447 2.249018 0.993496 3.868985 11.480578 0.442421 1.417929 -0.678212 0.020089 0.022690 -0.019886 0.036247 0.004396 -0.005069 -0.006982 -0.010302 -0.028156 -0.012747 -0.001657 0.014405 1.778911 1.750647 0.263233 -0.346438 1.750825 -0.298240 1.835259 -0.000075 35 H 8.384252 10.134623 10.788873 0.119005 1.065539 0.77998135E+01 0.75886690E+02 1.706381 1.620903 -0.961870 2.424540 0.998291 3.420338 9.449838 0.498383 1.263168 -0.713136 0.011839 -0.022210 -0.024814 0.035344 -0.001318 -0.010331 0.001215 -0.021780 0.001496 -0.017188 0.005917 0.011271 1.732371 1.570969 -0.131051 -0.377278 1.648071 0.317848 1.978073 -0.000010 36 H 7.142185 8.939803 12.344026 0.108209 1.095466 0.77236975E+01 0.74927947E+02 1.737847 1.611487 -0.827526 2.484718 0.999150 3.411052 9.396482 0.500758 1.260839 -0.713791 0.003388 -0.037646 0.000013 0.037799 -0.002143 -0.014788 0.002612 -0.016572 -0.005235 -0.019637 0.006376 0.013261 1.793102 1.347505 0.064692 -0.046799 2.615557 -0.031602 1.416243 -0.000014 37 H 5.812699 10.007756 13.821422 0.103862 1.162611 0.87449688E+01 0.88189534E+02 1.838337 1.737170 -1.339097 2.228514 0.994724 3.847123 11.081499 0.469342 1.294070 -0.703703 -0.018356 -0.022579 0.019037 0.034773 0.008868 -0.005427 -0.005759 -0.011339 -0.029088 -0.012399 -0.005142 0.017540 1.869637 1.777457 0.243790 -0.406406 1.954523 -0.333266 1.876932 -0.000076 38 H 10.192512 11.588537 10.676403 0.073293 1.271872 0.10429190E+02 0.10923846E+03 1.912539 1.864228 -1.217541 2.272399 0.995071 3.947802 11.359839 0.467953 1.249622 -0.714235 0.009989 -0.025968 0.021788 0.035339 -0.006475 -0.000745 -0.005455 0.003189 -0.007715 -0.009101 0.000352 0.008749 1.920533 1.852543 -0.112535 0.068462 1.941512 -0.352205 1.967544 0.000040 39 H 9.525716 14.684286 8.974066 0.135490 0.959686 0.67429819E+01 0.64454945E+02 1.689462 1.579986 -1.412682 2.215853 0.993932 3.736750 10.878530 0.461547 1.388308 -0.683574 -0.027517 0.015989 0.009188 0.033125 -0.006085 0.002022 -0.003566 -0.000403 -0.003899 -0.005767 -0.002611 0.008379 1.742476 2.041319 -0.283621 -0.290982 1.611828 0.087668 1.574280 0.000310 40 H 10.806063 15.594941 7.282837 0.098047 1.056344 0.74390664E+01 0.72216957E+02 1.758349 1.627113 -1.010747 2.402172 0.997131 3.587181 10.216092 0.472756 1.334592 -0.696659 -0.014170 0.041609 -0.019820 0.048217 -0.010924 -0.003539 -0.007757 -0.009505 -0.015465 -0.015015 -0.000583 0.015598 1.828110 1.574496 -0.179481 0.067409 2.180622 -0.503176 1.729213 -0.000058 41 H 13.284628 12.604800 7.424467 0.094807 1.159624 0.82631261E+01 0.81598137E+02 1.808508 1.667037 -0.958123 2.418008 0.998350 3.540978 9.870169 0.491805 1.261181 -0.713106 0.036632 -0.023229 -0.015329 0.046005 -0.013137 -0.005377 -0.003973 -0.008071 -0.013322 -0.015547 -0.000416 0.015964 1.889549 2.430903 -0.340781 -0.474361 1.598385 0.119565 1.639359 -0.000008 42 H 12.064127 11.589719 9.060154 0.125828 1.051187 0.77560542E+01 0.74316658E+02 1.611746 1.558294 -0.822524 2.495122 0.999587 3.140570 8.229333 0.544467 1.174057 -0.736446 0.013046 -0.030482 0.011743 0.035175 -0.009393 -0.007844 -0.008247 -0.005792 -0.018283 -0.017714 0.004537 0.013177 1.609114 1.476739 -0.147346 0.015496 1.873483 -0.217369 1.477119 0.000290 43 H 5.772794 2.343870 3.032548 0.107702 1.020703 0.72659872E+01 0.69889858E+02 1.695570 1.590781 -0.948081 2.425540 0.998226 3.509137 9.840344 0.487561 1.306044 -0.702770 -0.012758 0.025532 0.021638 0.035817 -0.008292 -0.000887 0.007856 0.005935 -0.004011 -0.011905 0.000028 0.011878 1.744990 1.562189 -0.210989 -0.112910 1.859890 0.458216 1.812891 0.000190 44 H 4.470057 1.569776 1.305218 0.105804 1.045992 0.75788162E+01 0.73323729E+02 1.690670 1.600284 -0.913442 2.439169 0.998369 3.486576 9.655276 0.499619 1.267139 -0.711458 -0.031780 0.014090 -0.004168 0.035012 -0.008423 0.003216 0.008243 0.012943 -0.006664 -0.015412 0.003623 0.011789 1.717153 2.005487 -0.226681 0.189581 1.602078 0.067048 1.543893 0.000022 45 H 11.043359 11.876608 0.247158 0.113022 1.091538 0.77581752E+01 0.74760117E+02 1.680824 1.575083 -0.863413 2.466385 0.999160 3.311042 8.861524 0.530050 1.199164 -0.728464 0.014480 -0.027146 -0.020231 0.036822 -0.011008 0.003464 0.010729 0.007841 -0.012857 -0.018130 0.003505 0.014625 1.726443 1.503502 -0.121334 0.003557 1.929003 0.475739 1.746824 0.000018 46 H 12.348063 12.696869 2.025864 0.112992 1.187027 0.87981244E+01 0.86906072E+02 1.729982 1.642341 -1.051283 2.377750 0.997659 3.351724 8.885624 0.539359 1.149656 -0.741129 0.037693 -0.017064 0.007412 0.042034 -0.012928 0.000283 0.009389 0.007630 -0.023771 -0.016843 -0.001788 0.018631 1.744371 2.122169 -0.264332 0.243580 1.587840 0.039160 1.523105 0.000343 47 H 8.743507 11.278314 7.868796 0.095800 1.101016 0.81366504E+01 0.80919002E+02 1.801139 1.695039 -1.286059 2.254512 0.993921 3.887680 11.269936 0.465111 1.324174 -0.696817 0.026970 -0.002181 0.012397 0.029763 -0.003285 0.006417 0.000024 0.000347 -0.022753 -0.010577 0.001937 0.008640 1.845009 2.118906 -0.085436 0.432016 1.739040 0.078356 1.677079 -0.000047 48 H 7.689816 13.292212 7.759102 0.111909 1.035149 0.74455255E+01 0.72965585E+02 1.784205 1.664445 -1.324433 2.250109 0.993297 3.853754 11.364691 0.447928 1.395323 -0.682623 0.014797 0.031875 0.015529 0.038420 0.004503 0.004882 0.007496 -0.009408 -0.027339 -0.012643 -0.001730 0.014373 1.857487 1.735949 0.254548 0.236274 2.205251 0.329412 1.631261 -0.000069 49 H 4.699528 11.635228 5.755454 0.118181 1.104552 0.79488682E+01 0.76941669E+02 1.687333 1.589753 -0.892937 2.457176 0.999098 3.275998 8.741879 0.530719 1.192300 -0.730671 -0.035740 0.003701 -0.020058 0.041150 0.003124 0.014011 0.003587 0.007863 -0.020075 -0.015501 -0.001617 0.017119 1.720586 2.080260 -0.205453 0.337161 1.573778 -0.001251 1.507721 0.000089 50 H 5.773197 9.588733 5.858206 0.101216 1.086411 0.76347705E+01 0.73798994E+02 1.712202 1.587424 -0.933633 2.424949 0.998305 3.506631 9.620171 0.511954 1.237716 -0.717608 -0.014783 -0.026556 -0.014620 0.033727 -0.000823 0.012921 0.004937 -0.000859 -0.026123 -0.017729 0.005214 0.012515 1.778533 1.510804 0.132450 0.161155 2.299642 0.406648 1.525154 0.000005 51 C 4.947340 14.300066 9.983526 0.093185 25.962280 0.35167835E+03 0.79125690E+04 7.918948 6.477295 -0.033283 2.012505 0.998641 26.567146 76.966313 0.608501 0.447376 -1.035844 -0.025992 0.038870 0.002104 0.046807 -0.006770 0.020228 0.032791 0.013637 0.014078 -0.042860 0.006751 0.036110 8.862839 9.668590 -0.288759 -2.627386 8.368851 -3.156646 8.551077 -0.006283 52 C 4.229110 13.509346 10.852746 -0.186225 32.392881 0.44970443E+03 0.10710933E+05 8.928148 7.134679 -0.036515 1.960621 0.999022 30.188709 88.662282 0.605833 0.424476 -1.054306 0.012957 0.009469 -0.001803 0.016149 -0.007131 0.012321 0.004780 -0.049264 -0.017248 -0.029723 0.000918 0.028806 10.219380 13.330977 -0.299150 -3.584698 8.098156 -3.053159 9.229006 -0.000490 53 C 13.720925 13.932078 11.299852 0.113471 34.651176 0.40824931E+03 0.94406596E+04 9.472737 6.857404 -0.245442 1.936349 0.999273 26.422122 75.138574 0.613202 0.431942 -1.055350 -0.006160 0.007647 0.005133 0.011080 0.003644 -0.009625 -0.012062 0.000970 -0.014844 -0.015912 -0.000996 0.016908 11.868098 14.876615 1.651954 -5.929943 9.430151 -4.524499 11.297528 -0.007522 54 C 13.277277 15.145267 10.845803 -0.178670 32.868350 0.46094988E+03 0.11037557E+05 9.051597 7.262065 -0.056024 1.954380 0.999108 30.180741 88.633849 0.596196 0.429040 -1.052369 0.007246 -0.006005 -0.007346 0.011938 -0.012032 0.008358 0.016901 0.023816 0.017525 -0.029794 0.013514 0.016280 10.220643 10.757884 0.774668 -3.642107 10.084327 -4.205712 9.819720 -0.001295 55 C 14.034453 15.912426 9.964087 0.090735 25.912918 0.33655261E+03 0.74547780E+04 7.754875 6.213489 0.163797 2.072359 0.999593 26.115499 73.938504 0.642799 0.430179 -1.050915 0.036989 -0.023394 -0.013628 0.045839 -0.007977 0.030557 0.018723 -0.016303 -0.012176 -0.042462 0.012600 0.029861 8.742071 9.495599 0.146472 -2.777956 8.680716 -3.320058 8.049898 -0.005951 56 C 12.931721 13.087272 12.245441 0.031282 32.957990 0.36719643E+03 0.83173151E+04 9.174947 6.497199 0.001956 2.007813 0.998154 27.338465 78.412824 0.627243 0.431107 -1.049764 -0.004644 0.007754 -0.007567 0.011788 0.026330 0.037729 0.034788 -0.030715 0.070515 -0.048695 -0.022543 0.071238 11.752361 15.716162 2.586841 -7.038148 7.793221 -3.991320 11.747701 -0.002533 57 C 11.030633 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0.001965 0.018344 8.522582 7.706595 0.773650 -2.992151 9.453480 -0.452476 8.407671 -0.000065 60 C 8.308988 5.000195 1.373256 -0.124405 29.966988 0.45768247E+03 0.11009152E+05 8.617580 7.353083 -0.295410 1.882854 0.998107 30.411065 91.378803 0.574792 0.443002 -1.037405 0.005209 0.015886 -0.011762 0.020441 0.008987 0.021534 -0.013731 0.007532 -0.000366 -0.029858 0.006062 0.023796 9.050593 7.980848 -0.370605 -2.920427 10.402598 0.418753 8.768333 -0.001575 61 C 8.308707 6.382904 1.430185 0.017404 33.791788 0.44215100E+03 0.10474433E+05 9.326268 7.207583 -0.293107 1.916587 0.998726 27.835032 81.223012 0.586822 0.440595 -1.045734 0.000841 -0.017375 -0.017770 0.024867 -0.002015 0.006000 -0.001790 -0.023179 -0.020405 -0.013539 -0.001880 0.015418 10.861358 10.263149 -0.535810 -5.311753 11.219961 0.516092 11.100963 -0.000386 62 C 7.511483 7.114412 2.370220 0.152102 33.945668 0.41226851E+03 0.95853426E+04 9.360246 6.948670 -0.192277 1.949940 0.999520 26.702558 76.882427 0.599824 0.439192 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0.15892660E+05 10.326127 7.903854 -0.056269 2.023865 0.995617 28.475932 77.339789 0.658488 0.370284 -1.126510 -0.012865 -0.012818 0.001275 0.018205 0.007364 0.001313 -0.019012 0.109188 0.099763 -0.075068 0.036606 0.038462 12.511398 19.554603 -3.793937 4.356120 9.100505 -2.105970 8.879085 0.030077 134 O 9.443395 4.065456 6.778801 -0.575533 44.041894 0.66422749E+03 0.16908434E+05 10.034817 8.118934 -0.136104 1.985577 0.996237 29.196722 80.112737 0.646557 0.372145 -1.123862 0.012256 0.022718 0.009109 0.027373 0.045823 -0.003696 0.018198 -0.028233 0.098498 -0.066311 0.020729 0.045583 11.511450 8.789536 3.454363 1.011658 16.859770 2.943797 8.885044 0.039952 135 O 7.884037 2.708541 4.487727 -0.537033 34.302420 0.54034470E+03 0.13007577E+05 8.407485 7.236872 0.468644 2.209552 0.995698 27.273591 71.769161 0.700033 0.363465 -1.135337 0.013542 -0.017514 -0.008303 0.023645 0.026622 -0.036426 0.015406 -0.056188 0.044437 -0.065564 0.031124 0.034440 9.360976 7.754582 -0.042453 1.422947 9.699482 3.211895 10.628865 0.034758 136 O 12.922531 13.898624 4.108658 -0.576984 33.234181 0.52352880E+03 0.12505658E+05 8.167635 7.026855 0.412207 2.156708 0.999255 28.292017 74.202450 0.724982 0.353682 -1.142916 -0.010890 0.010112 -0.000518 0.014870 -0.020651 0.028156 -0.037492 0.080589 -0.039300 -0.062314 -0.007118 0.069432 9.135149 11.303318 -0.952911 4.175144 6.874270 0.263107 9.227857 0.047300 137 O 4.205797 13.997465 6.260879 -0.552367 46.232890 0.63938122E+03 0.16109413E+05 10.420445 7.970411 -0.133833 2.001087 0.994787 28.550002 77.744681 0.652459 0.372591 -1.124372 0.020297 0.002608 -0.000970 0.020487 0.007520 0.005515 -0.013754 0.103185 0.082711 -0.068012 0.027777 0.040235 12.638730 19.757585 -3.850413 4.391271 9.200474 -2.135336 8.958131 0.042051 138 O 6.018080 14.992799 7.106493 -0.549116 43.042013 0.64636980E+03 0.16338578E+05 9.868367 7.995369 -0.081597 2.005671 0.996805 28.865540 78.870058 0.653350 0.370875 -1.125067 -0.018155 -0.009675 -0.005396 0.021268 0.044242 -0.005862 0.020549 -0.030032 0.080763 -0.063348 0.018509 0.044838 11.304250 8.648095 3.396026 1.002150 16.526415 2.888752 8.738239 0.000690 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.069113 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= 39396 The rms potential error without charges in kcal/mol is= 4.77603 The rms potential error with partial charges in kcal/mol is= 1.00706 The RRMSE value at monopole order= 0.21086 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02927 The RRMSE value at monopole order with cloud penetration is= 0.21551 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43806 The RRMSE value at dipole order= 0.09172 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40982 The RRMSE value at dipole order with cloud penetration= 0.08581 ****************************************************** 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.