56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.822000 0.000000 0.000000 }, { 0.000000 9.970000 0.000000 }, { 0.000000 0.000000 10.910200 }] Co 0.966268 7.009109 3.164394 0.926774 Co 2.444732 2.960891 8.619494 0.925354 Co 5.855732 2.024109 2.290706 0.926501 Co 4.377268 7.945891 7.745806 0.927577 H 4.270572 6.231250 4.588830 0.145229 H 3.206340 5.842420 5.553292 0.133256 H 3.076722 3.958090 3.384344 0.133016 H 2.292192 4.167460 4.676112 0.130200 H 5.962428 3.738750 10.043930 0.145286 H 0.204660 4.127580 0.098192 0.133303 H 0.334278 6.011910 8.839444 0.132992 H 1.118808 5.802540 10.131212 0.130255 H 2.551428 1.246250 0.866270 0.145263 H 3.615660 0.857420 10.812008 0.133293 H 3.745278 8.943090 2.070756 0.132976 H 4.529808 9.152460 0.778988 0.130144 H 0.859572 8.723750 6.321370 0.145313 H 6.617340 9.112580 5.356908 0.133348 H 6.487722 1.026910 7.525856 0.133120 H 5.703192 0.817540 6.234088 0.130266 C 3.099917 7.809501 4.888970 0.644761 C 3.407589 6.328458 4.747246 -0.202661 C 2.328349 4.416909 3.760091 -0.165832 C 1.024664 4.143233 3.012634 0.638743 C 0.311083 2.160499 10.344070 0.644714 C 0.003411 3.641543 10.202346 -0.202669 C 1.082651 5.553091 9.215191 -0.165831 C 2.386336 5.826767 8.467734 0.638852 C 3.722083 2.824501 0.566130 0.644693 C 3.414411 1.343457 0.707854 -0.202608 C 4.493651 9.401909 1.695009 -0.165823 C 5.797336 9.128233 2.442466 0.638764 C 6.510917 7.145499 6.021230 0.644722 C -0.003411 8.626543 6.162954 -0.202551 C 5.739349 0.568091 7.150109 -0.165836 C 4.435664 0.841767 7.897566 0.638712 O 2.296899 8.342497 4.065031 -0.558624 O 3.660617 8.445687 5.808918 -0.552882 O 0.327865 5.086395 2.601319 -0.528123 O 0.755741 2.909047 2.879638 -0.557687 O 2.623809 5.806329 3.672482 -0.186368 O 1.114101 1.627503 9.520131 -0.558635 O 6.572383 1.524313 0.353818 -0.552796 O 3.083135 4.883605 8.056419 -0.528038 O 2.655259 7.060953 8.334738 -0.557832 O 0.787191 4.163671 9.127582 -0.186283 O 4.525101 3.357497 1.390069 -0.558715 O 3.161383 3.460687 10.556382 -0.552711 O 6.494135 0.101395 2.853781 -0.528102 O 6.066259 7.894047 2.575462 -0.557827 O 4.198191 0.821329 1.782618 -0.186352 O 5.707899 6.612503 6.845169 -0.558285 O 0.249617 6.509313 5.101282 -0.552563 O 3.738865 9.868605 8.308881 -0.527954 O 4.166741 2.075953 8.030562 -0.557437 O 6.034809 9.148671 7.237718 -0.186401 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 0.966268 7.009109 3.164394 0.926774 93.914019 0.21077256E+04 0.68067437E+05 15.503971 13.900482 0.746521 2.099332 0.997859 45.678123 119.609801 0.551701 0.343777 -1.206028 -0.074013 0.013169 -0.012774 0.076253 0.065163 0.028743 0.025057 -0.007940 -0.151838 -0.060803 -0.039344 0.100147 16.691689 17.648245 -3.088221 2.642768 17.764827 0.230550 14.661995 2.817745 2 Co 2.444732 2.960891 8.619494 0.925354 94.028966 0.21111093E+04 0.68209074E+05 15.522037 13.916379 0.743292 2.098090 0.997867 45.693720 119.707796 0.551063 0.344012 -1.205733 0.074099 -0.013304 -0.012490 0.076313 0.065333 -0.028619 -0.025449 -0.007792 -0.153817 -0.061349 -0.039319 0.100668 16.711289 17.668586 -3.091781 -2.645857 17.785496 -0.231287 14.679785 2.814790 3 Co 5.855732 2.024109 2.290706 0.926501 93.944588 0.21086185E+04 0.68105276E+05 15.509320 13.905135 0.745596 2.098970 0.997862 45.680809 119.635034 0.551493 0.343862 -1.205922 0.074076 0.013111 0.012681 0.076289 -0.065335 0.028848 -0.024954 -0.007179 -0.152615 -0.061039 -0.039359 0.100398 16.697551 17.654533 3.089129 2.643582 17.770499 -0.230813 14.667621 2.817045 4 Co 4.377268 7.945891 7.745806 0.927577 93.839186 0.21055574E+04 0.67975951E+05 15.491213 13.889441 0.748867 2.100227 0.997850 45.671099 119.549715 0.552184 0.343585 -1.206267 -0.073826 -0.013567 0.012730 0.076134 -0.064971 -0.028643 0.025471 -0.009767 -0.153522 -0.061364 -0.038990 0.100354 16.677668 17.633261 3.085350 -2.639991 17.749383 0.230207 14.650360 2.820812 5 H 4.270572 6.231250 4.588830 0.145229 0.768046 0.53496721E+01 0.48008933E+02 1.453539 1.405903 -0.857377 2.508230 0.999749 3.168837 8.786782 0.492602 1.385527 -0.687514 0.032319 -0.008196 -0.008770 0.034476 -0.000685 -0.001794 0.006871 0.000414 0.007082 -0.006690 -0.001298 0.007988 1.475262 1.970173 0.048340 -0.105081 1.219690 0.022604 1.235922 0.000317 6 H 3.206340 5.842420 5.553292 0.133256 0.961027 0.75219822E+01 0.73953949E+02 1.713895 1.683820 -1.302472 2.270454 0.993388 3.767234 11.152441 0.440744 1.413482 -0.679954 -0.001370 -0.019209 0.021755 0.029054 0.003535 -0.002868 0.000485 0.002585 0.004835 -0.005229 0.000598 0.004631 1.722368 1.488460 0.147722 -0.126233 1.607223 -0.271831 2.071422 -0.000178 7 H 3.076722 3.958090 3.384344 0.133016 0.975407 0.71130708E+01 0.68228636E+02 1.672384 1.592626 -0.898661 2.462306 0.998908 3.431728 9.689670 0.477523 1.337217 -0.696871 0.028372 -0.006269 -0.009561 0.030588 0.009189 -0.000085 -0.000415 0.001163 -0.013439 -0.006991 -0.004463 0.011455 1.709213 1.847629 -0.358158 -0.357430 1.651330 0.328674 1.628682 0.000648 8 H 2.292192 4.167460 4.676112 0.130200 0.963290 0.73295958E+01 0.70278392E+02 1.612993 1.582875 -0.750303 2.531663 0.999783 3.297882 9.073287 0.498333 1.281871 -0.709848 0.004359 -0.006735 0.030404 0.031445 0.003076 -0.000464 -0.000812 -0.011627 0.004085 -0.007265 0.001197 0.006068 1.617193 1.345151 0.051789 -0.025352 1.454807 -0.089638 2.051620 -0.000078 9 H 5.962428 3.738750 10.043930 0.145286 0.768225 0.53512867E+01 0.48027173E+02 1.453743 1.406093 -0.857461 2.508144 0.999748 3.169358 8.788646 0.492579 1.385483 -0.687518 -0.032314 0.008175 -0.008749 0.034461 -0.000677 0.001793 -0.006874 0.000422 0.007085 -0.006696 -0.001292 0.007988 1.475474 1.970498 0.048348 0.105092 1.219849 -0.022612 1.236075 0.000288 10 H 0.204660 4.127580 0.098192 0.133303 0.960963 0.75213764E+01 0.73946487E+02 1.713809 1.683744 -1.302412 2.270494 0.993387 3.767110 11.151952 0.440757 1.413469 -0.679956 0.001369 0.019183 0.021769 0.029048 0.003537 0.002860 -0.000479 0.002590 0.004865 -0.005230 0.000600 0.004630 1.722278 1.488407 0.147712 0.126231 1.607145 0.271799 2.071283 -0.000152 11 H 0.334278 6.011910 8.839444 0.132992 0.975349 0.71122856E+01 0.68216302E+02 1.672024 1.592309 -0.897847 2.462620 0.998914 3.431171 9.686402 0.477694 1.336832 -0.696951 -0.028374 0.006255 -0.009551 0.030585 0.009168 0.000079 0.000420 0.001207 -0.013473 -0.006968 -0.004473 0.011441 1.708832 1.847199 -0.358030 0.357306 1.650963 -0.328555 1.628335 0.000575 12 H 1.118808 5.802540 10.131212 0.130255 0.963353 0.73302097E+01 0.70285422E+02 1.613017 1.582902 -0.750331 2.531638 0.999783 3.297912 9.073305 0.498350 1.281808 -0.709860 -0.004355 0.006708 0.030402 0.031437 0.003073 0.000463 0.000806 -0.011612 0.004078 -0.007257 0.001197 0.006060 1.617213 1.345169 0.051791 0.025339 1.454834 0.089649 2.051636 -0.000100 13 H 2.551428 1.246250 0.866270 0.145263 0.768137 0.53504922E+01 0.48018258E+02 1.453646 1.406003 -0.857437 2.508177 0.999749 3.169122 8.787827 0.492587 1.385512 -0.687514 -0.032318 -0.008176 0.008756 0.034467 0.000676 -0.001797 -0.006877 0.000424 0.007097 -0.006700 -0.001293 0.007993 1.475374 1.970355 -0.048344 -0.105082 1.219773 -0.022608 1.235995 0.000319 14 H 3.615660 0.857420 10.812008 0.133293 0.960863 0.75203482E+01 0.73933723E+02 1.713690 1.683631 -1.302156 2.270623 0.993389 3.766855 11.150933 0.440772 1.413472 -0.679957 0.001361 -0.019179 -0.021774 0.029048 -0.003541 -0.002855 -0.000487 0.002587 0.004907 -0.005239 0.000615 0.004624 1.722158 1.488306 -0.147700 -0.126216 1.607042 0.271770 2.071127 -0.000179 15 H 3.745278 8.943090 2.070756 0.132976 0.975444 0.71133233E+01 0.68231093E+02 1.672372 1.592613 -0.898454 2.462378 0.998909 3.431734 9.689425 0.477548 1.337147 -0.696886 -0.028375 -0.006261 0.009562 0.030591 -0.009186 -0.000088 0.000415 0.001177 -0.013439 -0.006989 -0.004464 0.011452 1.709203 1.847612 0.358154 -0.357442 1.651310 -0.328676 1.628687 0.000649 16 H 4.529808 9.152460 0.778988 0.130144 0.963657 0.73332808E+01 0.70323186E+02 1.613451 1.583310 -0.750651 2.531460 0.999781 3.298634 9.076230 0.498243 1.281932 -0.709833 -0.004355 -0.006719 -0.030391 0.031428 -0.003079 -0.000468 0.000802 -0.011614 0.004047 -0.007255 0.001188 0.006067 1.617654 1.345493 -0.051812 -0.025354 1.455204 0.089683 2.052267 -0.000123 17 H 0.859572 8.723750 6.321370 0.145313 0.767898 0.53483478E+01 0.47993932E+02 1.453335 1.405717 -0.857374 2.508272 0.999750 3.168388 8.785165 0.492643 1.385503 -0.687519 0.032329 0.008200 0.008754 0.034482 0.000686 0.001795 0.006874 0.000420 0.007076 -0.006694 -0.001295 0.007990 1.475050 1.969849 -0.048323 0.105050 1.219538 0.022599 1.235764 0.000271 18 H 6.617340 9.112580 5.356908 0.133348 0.960709 0.75188059E+01 0.73915184E+02 1.713560 1.683504 -1.302434 2.270549 0.993390 3.766434 11.149636 0.440768 1.413549 -0.679944 -0.001363 0.019206 -0.021776 0.029067 -0.003534 0.002868 0.000480 0.002589 0.004841 -0.005227 0.000593 0.004634 1.722027 1.488195 -0.147673 0.126194 1.606917 -0.271749 2.070970 -0.000157 19 H 6.487722 1.026910 7.525856 0.133120 0.975072 0.71099848E+01 0.68190929E+02 1.671928 1.592226 -0.898386 2.462469 0.998911 3.430976 9.686643 0.477613 1.337124 -0.696891 0.028378 0.006282 0.009550 0.030594 -0.009172 0.000076 -0.000419 0.001172 -0.013489 -0.006969 -0.004477 0.011446 1.708731 1.847081 0.357992 0.357263 1.650872 0.328517 1.628238 0.000616 20 H 5.703192 0.817540 6.234088 0.130266 0.963108 0.73278097E+01 0.70256702E+02 1.612770 1.582668 -0.750203 2.531749 0.999784 3.297406 9.071563 0.498374 1.281849 -0.709854 0.004358 0.006739 -0.030413 0.031454 -0.003070 0.000469 -0.000816 -0.011617 0.004097 -0.007260 0.001199 0.006061 1.616964 1.344989 -0.051773 0.025336 1.454626 -0.089625 2.051278 -0.000089 21 C 3.099917 7.809501 4.888970 0.644761 20.671268 0.24620400E+03 0.50981991E+04 7.062769 5.689378 -0.130154 2.029804 0.999539 21.897855 62.091056 0.599955 0.493021 -1.004810 -0.001406 0.066895 -0.003255 0.066989 0.007532 -0.083481 -0.018558 0.057554 -0.033151 -0.076872 -0.023677 0.100549 7.740377 7.324344 0.121265 3.193757 7.855937 1.198655 8.040851 0.001640 22 C 3.407589 6.328458 4.747246 -0.202661 25.032010 0.39225537E+03 0.90713599E+04 7.635550 6.714370 -0.282372 1.916795 0.995882 29.186431 85.772919 0.614511 0.430996 -1.045367 -0.029020 -0.061851 -0.084628 0.108764 0.017294 0.028138 0.029687 -0.006485 0.054322 -0.029102 -0.025366 0.054468 8.187543 8.208175 1.331978 1.302256 9.014035 1.523315 7.340417 0.002053 23 C 2.328349 4.416909 3.760091 -0.165832 25.702315 0.38029654E+03 0.86817958E+04 7.666237 6.514047 -0.007860 2.011385 0.996776 28.198135 80.949945 0.641222 0.418418 -1.058617 0.029025 0.082129 0.001685 0.087123 0.033610 0.000430 -0.004369 -0.097432 -0.089227 -0.044514 -0.029700 0.074214 8.393194 8.395921 1.241886 1.316568 9.284975 2.206711 7.498687 0.005081 24 C 1.024664 4.143233 3.012634 0.638743 21.653969 0.24722395E+03 0.51084546E+04 7.236961 5.650071 -0.087962 2.040325 0.999609 21.805999 61.131060 0.612151 0.484226 -1.012534 -0.039246 -0.022877 -0.024419 0.051574 -0.012947 -0.063441 0.009072 0.057043 0.186239 -0.062708 -0.039564 0.102272 8.130395 7.694117 1.204953 2.278296 11.027159 1.683844 5.669908 -0.003481 25 C 0.311083 2.160499 10.344070 0.644714 20.673834 0.24623889E+03 0.50991181E+04 7.063329 5.689752 -0.130597 2.029617 0.999538 21.899930 62.098760 0.599938 0.493016 -1.004809 0.001465 -0.066772 -0.003204 0.066865 0.007508 0.083408 0.018525 0.057678 -0.033041 -0.076765 -0.023742 0.100507 7.741043 7.325255 0.121318 -3.194310 7.856282 -1.198804 8.041591 0.001625 26 C 0.003411 3.641543 10.202346 -0.202669 25.033816 0.39229165E+03 0.90724578E+04 7.636036 6.714776 -0.282609 1.916691 0.995880 29.188434 85.781536 0.614476 0.431008 -1.045354 0.029057 0.061781 -0.084554 0.108677 0.017315 -0.028211 -0.029692 -0.006352 0.054352 -0.029120 -0.025409 0.054529 8.188089 8.209122 1.332049 -1.302573 9.014386 -1.523521 7.340760 0.002037 27 C 1.082651 5.553091 9.215191 -0.165831 25.702587 0.38030175E+03 0.86818605E+04 7.666033 6.513934 -0.007515 2.011467 0.996780 28.198060 80.946926 0.641257 0.418398 -1.058640 -0.028961 -0.082156 0.001693 0.087128 0.033525 -0.000429 0.004340 -0.097307 -0.089276 -0.044406 -0.029715 0.074120 8.392936 8.395476 1.241937 -1.316621 9.284886 -2.206575 7.498446 0.004993 28 C 2.386336 5.826767 8.467734 0.638852 21.653049 0.24721079E+03 0.51081229E+04 7.236808 5.649961 -0.087929 2.040344 0.999609 21.805475 61.129561 0.612149 0.484233 -1.012529 0.039185 0.022915 -0.024365 0.051518 -0.012935 0.063490 -0.009100 0.056835 0.186261 -0.062617 -0.039678 0.102295 8.130187 7.693588 1.204721 -2.278089 11.027194 -1.683771 5.669779 -0.003511 29 C 3.722083 2.824501 0.566130 0.644693 20.673643 0.24623707E+03 0.50990602E+04 7.063242 5.689705 -0.130230 2.029739 0.999539 21.899747 62.097696 0.599946 0.493012 -1.004814 0.001463 0.066785 0.003237 0.066880 -0.007492 -0.083429 0.018574 0.057670 -0.033010 -0.076799 -0.023731 0.100530 7.740942 7.325106 -0.121340 3.194202 7.856234 -1.198837 8.041486 0.001633 30 C 3.414411 1.343457 0.707854 -0.202608 25.031706 0.39225053E+03 0.90712360E+04 7.635549 6.714382 -0.282346 1.916802 0.995883 29.186322 85.773031 0.614502 0.431003 -1.045361 0.029032 -0.061787 0.084567 0.108684 -0.017325 0.028194 -0.029723 -0.006386 0.054545 -0.029122 -0.025446 0.054568 8.187560 8.208488 -1.331981 1.302366 9.013981 -1.523425 7.340212 0.002052 31 C 4.493651 9.401909 1.695009 -0.165823 25.702517 0.38029769E+03 0.86818550E+04 7.666247 6.514013 -0.007959 2.011338 0.996776 28.198957 80.953262 0.641228 0.418413 -1.058618 -0.028999 0.082139 -0.001690 0.087124 -0.033591 0.000413 0.004342 -0.097365 -0.089243 -0.044468 -0.029709 0.074176 8.393225 8.395813 -1.241870 1.316528 9.285056 -2.206650 7.498808 0.005061 32 C 5.797336 9.128233 2.442466 0.638764 21.653998 0.24722218E+03 0.51084108E+04 7.236982 5.650055 -0.088069 2.040286 0.999609 21.805974 61.131022 0.612151 0.484227 -1.012534 0.039236 -0.022898 0.024376 0.051556 0.012947 -0.063474 -0.009072 0.056973 0.186228 -0.062678 -0.039612 0.102290 8.130443 7.694054 -1.204907 2.278296 11.027338 -1.683886 5.669937 -0.003466 33 C 6.510917 7.145499 6.021230 0.644722 20.673743 0.24624231E+03 0.50991460E+04 7.063095 5.689670 -0.130535 2.029654 0.999538 21.898828 62.092964 0.599969 0.492995 -1.004832 -0.001455 -0.066850 0.003253 0.066945 -0.007471 0.083441 -0.018592 0.057546 -0.033102 -0.076853 -0.023649 0.100502 7.740714 7.324710 -0.121276 -3.193933 7.856196 1.198724 8.041237 0.001558 34 C -0.003411 8.626543 6.162954 -0.202551 25.030513 0.39222746E+03 0.90705319E+04 7.635343 6.714237 -0.282708 1.916732 0.995876 29.184341 85.765253 0.614504 0.431009 -1.045361 -0.028999 0.061858 0.084570 0.108718 -0.017293 -0.028178 0.029743 -0.006507 0.054328 -0.029150 -0.025386 0.054536 8.187299 8.207864 -1.332013 -1.302253 9.013802 1.523467 7.340233 0.002030 35 C 5.739349 0.568091 7.150109 -0.165836 25.703604 0.38032648E+03 0.86826124E+04 7.666489 6.514351 -0.007861 2.011369 0.996779 28.198497 80.950462 0.641203 0.418424 -1.058618 0.029037 -0.082116 -0.001710 0.087115 -0.033605 -0.000431 -0.004368 -0.097390 -0.089309 -0.044481 -0.029726 0.074207 8.393410 8.396156 -1.242103 -1.316770 9.285187 2.206777 7.498888 0.005005 36 C 4.435664 0.841767 7.897566 0.638712 21.653878 0.24722430E+03 0.51084388E+04 7.236862 5.650029 -0.087425 2.040511 0.999609 21.805559 61.128715 0.612164 0.484219 -1.012543 -0.039298 0.022842 0.024416 0.051597 0.012939 0.063407 0.009101 0.057188 0.186268 -0.062763 -0.039508 0.102271 8.130266 7.693995 -1.205034 -2.278258 11.026919 1.683870 5.669883 -0.003636 37 O 2.296899 8.342497 4.065031 -0.558624 33.819250 0.55597600E+03 0.13477546E+05 8.242720 7.297850 0.297254 2.140030 0.996956 27.911017 73.665975 0.703374 0.359224 -1.138849 0.020499 0.031679 0.036147 0.052253 -0.000852 0.007706 -0.035035 0.103317 -0.003231 -0.069214 0.015527 0.053687 8.722097 10.133840 -0.618805 2.903641 6.993258 -1.535272 9.039191 0.043758 38 O 3.660617 8.445687 5.808918 -0.552882 36.158806 0.53608296E+03 0.12858287E+05 8.618124 7.144963 0.548581 2.232720 0.997558 27.297289 71.317063 0.715082 0.357108 -1.142235 -0.007896 0.006626 -0.024438 0.026523 0.037272 -0.006848 0.020956 0.093462 0.123287 -0.084200 0.039192 0.045008 9.554570 9.276590 2.288871 4.566817 7.346336 3.096656 12.040784 0.034779 39 O 0.327865 5.086395 2.601319 -0.528123 33.234929 0.53488379E+03 0.12835196E+05 8.149459 7.167772 0.450190 2.200516 0.997866 27.254994 71.455744 0.708635 0.360197 -1.138636 -0.033551 -0.017298 0.014997 0.040618 -0.061460 -0.025564 -0.004520 -0.028830 0.010547 -0.071910 0.007846 0.064064 8.629775 7.191552 -1.782211 1.080614 12.026817 0.898417 6.670957 0.036382 40 O 0.755741 2.909047 2.879638 -0.557687 36.345168 0.50447604E+03 0.11903636E+05 8.616637 6.865838 0.654288 2.266411 0.997951 27.105054 69.966266 0.740780 0.350411 -1.149013 0.020086 0.009610 -0.018252 0.028791 0.022014 -0.018054 0.025773 -0.091216 -0.059855 -0.057035 -0.009082 0.066117 9.802219 8.156660 4.007118 1.503064 14.684208 2.841823 6.565788 0.037003 41 O 2.623809 5.806329 3.672482 -0.186368 27.916409 0.39185514E+03 0.87291604E+04 7.465878 6.167288 0.064450 2.114400 0.998709 23.541558 60.136278 0.755379 0.363994 -1.131773 0.068659 -0.123523 0.174862 0.224831 0.069094 0.099250 0.068217 -0.121417 -0.221207 -0.151752 -0.022966 0.174718 8.405216 7.301533 2.342867 2.290501 11.031366 2.983309 6.882747 0.024874 42 O 1.114101 1.627503 9.520131 -0.558635 33.817479 0.55593053E+03 0.13476180E+05 8.242351 7.297451 0.297257 2.140060 0.996951 27.910194 73.663280 0.703407 0.359214 -1.138856 -0.020368 -0.031464 0.036133 0.052062 -0.000916 -0.007729 0.035029 0.103521 -0.002891 -0.069309 0.015559 0.053750 8.721763 10.133602 -0.618732 -2.903785 6.992795 1.535086 9.038893 0.043516 43 O 6.572383 1.524313 0.353818 -0.552796 36.162248 0.53613738E+03 0.12860039E+05 8.618925 7.145510 0.547244 2.232318 0.997548 27.297722 71.321613 0.715020 0.357126 -1.142209 0.007863 -0.006448 -0.024361 0.026398 0.037271 0.006852 -0.021032 0.093707 0.123259 -0.084314 0.039290 0.045024 9.555556 9.277828 2.289156 -4.567640 7.346890 -3.096970 12.041950 0.034810 44 O 3.083135 4.883605 8.056419 -0.528038 33.231558 0.53481493E+03 0.12833130E+05 8.148781 7.167190 0.449711 2.200378 0.997867 27.253792 71.451429 0.708682 0.360185 -1.138646 0.033439 0.017071 0.015160 0.040490 -0.061573 0.025624 0.004501 -0.028901 0.010629 -0.072049 0.007862 0.064186 8.629015 7.190812 -1.782079 -1.080448 12.025703 -0.898338 6.670531 0.036057 45 O 2.655259 7.060953 8.334738 -0.557832 36.355740 0.50465769E+03 0.11908951E+05 8.618057 6.866900 0.655039 2.266491 0.997961 27.110819 69.983339 0.740753 0.350393 -1.149031 -0.020203 -0.009651 -0.018121 0.028804 0.021929 0.017877 -0.025663 -0.091120 -0.059656 -0.056783 -0.009200 0.065983 9.803869 8.157688 4.007792 -1.503256 14.687112 -2.842369 6.566807 0.036948 46 O 0.787191 4.163671 9.127582 -0.186283 27.913910 0.39181116E+03 0.87279126E+04 7.465265 6.166798 0.064215 2.114337 0.998708 23.540498 60.132121 0.755438 0.363977 -1.131789 -0.068517 0.123439 0.174905 0.224774 0.069121 -0.099311 -0.068214 -0.121557 -0.221285 -0.151845 -0.022948 0.174793 8.404507 7.301138 2.342685 -2.290378 11.030185 -2.982928 6.882197 0.024747 47 O 4.525101 3.357497 1.390069 -0.558715 33.828117 0.55616098E+03 0.13483219E+05 8.244171 7.299071 0.296885 2.139833 0.996956 27.915310 73.681757 0.703311 0.359224 -1.138843 -0.020456 0.031568 -0.036199 0.052205 0.000901 0.007655 0.035083 0.103362 -0.003197 -0.069270 0.015577 0.053693 8.723683 10.135959 0.618808 2.904245 6.994370 1.535505 9.040721 0.043714 48 O 3.161383 3.460687 10.556382 -0.552711 36.152411 0.53595500E+03 0.12854478E+05 8.617078 7.144046 0.547898 2.232592 0.997549 27.294119 71.307209 0.715136 0.357101 -1.142237 0.007836 0.006439 0.024281 0.026314 -0.037301 -0.006842 -0.021055 0.093708 0.123454 -0.084368 0.039273 0.045094 9.553452 9.275780 -2.288554 4.566526 7.345264 -3.096206 12.039313 0.034743 49 O 6.494135 0.101395 2.853781 -0.528102 33.232785 0.53483773E+03 0.12833791E+05 8.149013 7.167372 0.450300 2.200564 0.997866 27.254224 71.452476 0.708670 0.360188 -1.138646 0.033539 -0.017199 -0.015051 0.040586 0.061528 -0.025587 0.004537 -0.028873 0.010654 -0.072004 0.007888 0.064116 8.629302 7.191130 1.782176 1.080521 12.026149 -0.898330 6.670626 0.036333 50 O 6.066259 7.894047 2.575462 -0.557827 36.350462 0.50456152E+03 0.11906148E+05 8.617412 6.866371 0.654585 2.266447 0.997954 27.107504 69.973863 0.740760 0.350406 -1.149018 -0.020137 0.009641 0.018179 0.028791 -0.021984 -0.018031 -0.025747 -0.091134 -0.059875 -0.056972 -0.009092 0.066064 9.803176 8.157350 -4.007612 1.503214 14.685890 -2.842180 6.566288 0.037010 51 O 4.198191 0.821329 1.782618 -0.186352 27.916824 0.39186078E+03 0.87293260E+04 7.465954 6.167323 0.064199 2.114317 0.998709 23.541667 60.136884 0.755378 0.363993 -1.131772 -0.068631 -0.123472 -0.174881 0.224809 -0.069100 0.099231 -0.068212 -0.121500 -0.221295 -0.151761 -0.022974 0.174736 8.405332 7.301697 -2.342938 2.290459 11.031662 -2.983272 6.882638 0.024866 52 O 5.707899 6.612503 6.845169 -0.558285 33.809428 0.55577437E+03 0.13471317E+05 8.240917 7.296368 0.297947 2.140316 0.996958 27.907157 73.649986 0.703474 0.359208 -1.138872 0.020545 -0.031727 -0.036143 0.052297 0.000828 -0.007812 -0.034962 0.103114 -0.003010 -0.069092 0.015502 0.053590 8.720111 10.131462 0.618877 -2.902798 6.991719 -1.535018 9.037151 0.043861 53 O 0.249617 6.509313 5.101282 -0.552563 36.148522 0.53589910E+03 0.12852802E+05 8.616613 7.143843 0.547623 2.232533 0.997549 27.292542 71.302156 0.715121 0.357118 -1.142224 -0.007836 -0.006541 0.024335 0.026389 -0.037268 0.006835 0.020978 0.093610 0.123277 -0.084257 0.039246 0.045011 9.552797 9.274918 -2.288358 -4.565756 7.345081 3.095952 12.038393 0.034826 54 O 3.738865 9.868605 8.308881 -0.527954 33.237659 0.53494614E+03 0.12837112E+05 8.150084 7.168359 0.449178 2.200159 0.997868 27.256181 71.460866 0.708579 0.360214 -1.138619 -0.033675 0.017477 -0.015108 0.040838 0.061406 0.025500 -0.004375 -0.028704 0.010299 -0.071738 0.007670 0.064068 8.630422 7.192108 1.782278 -1.080716 12.027546 0.898574 6.671611 0.036345 55 O 4.166741 2.075953 8.030562 -0.557437 36.329144 0.50421043E+03 0.11895682E+05 8.613753 6.863716 0.655123 2.266781 0.997950 27.099513 69.944699 0.740953 0.350379 -1.149051 0.019907 -0.009601 0.018269 0.028674 -0.022034 0.018042 0.025749 -0.091283 -0.059662 -0.057043 -0.009073 0.066116 9.798778 8.153806 -4.005390 -1.502316 14.678882 2.840549 6.563647 0.036842 56 O 6.034809 9.148671 7.237718 -0.186401 27.918585 0.39189600E+03 0.87302558E+04 7.466029 6.167434 0.064838 2.114452 0.998705 23.543702 60.141435 0.755406 0.363973 -1.131794 0.068655 0.123572 -0.174912 0.224895 -0.069065 -0.099280 0.068259 -0.121341 -0.221179 -0.151769 -0.022949 0.174718 8.405346 7.301726 -2.343015 -2.290526 11.031382 2.983428 6.882931 0.024783 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999891 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= 2976 The rms potential error without charges in kcal/mol is= 5.20337 The rms potential error with partial charges in kcal/mol is= 1.23714 The RRMSE value at monopole order= 0.23776 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.23772 The RRMSE value at monopole order with cloud penetration is= 0.23787 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31768 The RRMSE value at dipole order= 0.06105 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32071 The RRMSE value at dipole order with cloud penetration= 0.06164 ****************************************************** 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.