138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.663600 0.000000 0.000000 }, { -2.939839 11.287024 0.000000 }, { -1.959413 -2.535138 20.379663 }] Co -1.867833 5.257254 6.385152 0.904015 Co 2.185747 10.501879 3.804679 0.903860 Co 8.632181 3.494632 13.994511 0.903844 Co 4.578601 -1.749993 16.574984 0.903788 Co 0.243511 7.814214 5.094916 1.154850 Co 6.520837 0.937672 15.284747 1.154703 H 7.355015 8.019112 8.504433 0.124119 H 1.196140 0.237728 10.202059 0.114560 H 1.959214 -1.014443 8.445332 0.105215 H 3.582865 6.054125 7.206249 0.124811 H 5.249724 5.367669 8.596142 0.122799 H 0.806121 4.444416 9.621239 0.127058 H 4.052516 1.204987 7.952145 0.121591 H 4.124904 1.256390 10.242819 0.108852 H 2.130764 8.615033 7.960296 0.126180 H 1.837701 0.880671 1.685398 0.124121 H 7.815493 8.802014 -0.012228 0.114561 H 9.219569 8.379190 1.744499 0.105213 H 2.788466 5.026311 2.983583 0.124809 H 3.872895 3.586291 1.593690 0.122799 H 3.646318 8.119134 0.568593 0.127055 H 7.599419 5.794061 2.237687 0.121592 H 5.608508 3.175915 20.326676 0.108852 H -0.055765 5.786045 2.229535 0.126180 H -0.590667 0.732774 11.875230 0.124117 H 5.568208 8.514158 10.177604 0.114557 H 4.805134 9.766329 11.934331 0.105215 H 3.181483 2.697761 13.173414 0.124810 H 1.514624 3.384217 11.783521 0.122809 H 5.958227 4.307470 10.758424 0.127051 H 2.711832 7.546899 12.427518 0.121598 H 2.639444 7.495496 10.136844 0.108850 H 4.633584 0.136853 12.419367 0.126186 H 4.926647 7.871215 18.694265 0.124117 H 0.908268 2.485010 0.012228 0.114558 H -2.455221 0.372696 18.635164 0.105217 H 3.975882 3.725575 17.396080 0.124809 H 2.891453 5.165595 18.785973 0.122806 H 3.118030 0.632752 19.811070 0.127046 H -0.835071 2.957825 18.141976 0.121599 H 1.155840 5.575971 0.052987 0.108851 H 6.820113 2.965841 18.150128 0.126185 C -2.013550 8.127297 7.208287 0.625064 C -2.577060 9.003860 8.300637 -0.018030 C 7.859669 8.720336 8.846812 -0.170111 C 0.674746 -0.457992 9.869871 -0.148996 C -1.808517 10.076693 8.822356 -0.110431 C 7.349971 9.482417 9.924896 0.086365 C 0.909885 5.791957 7.344831 0.625674 C 2.001905 5.330580 8.286371 -0.022813 C 3.367162 5.596973 7.986790 -0.113606 C 4.364694 5.194433 8.818280 -0.146743 C 4.057476 4.507205 10.032908 0.081944 C 1.693870 4.648332 9.433746 -0.165942 C 4.595241 -0.757832 6.246367 0.597696 C 4.567389 -0.763687 7.736120 -0.008142 C 4.280126 0.437093 8.426991 -0.105528 C 4.335131 0.469023 9.794466 -0.138050 C 1.962900 9.402883 8.422915 -0.149579 C 4.703797 -0.662652 10.526096 0.084834 C -0.628362 9.919489 2.981545 0.625070 C -1.618657 10.243866 1.889195 -0.018038 C 1.286316 0.215565 1.343020 -0.170099 C 8.357332 9.481932 0.319961 -0.148990 C -2.463139 9.229726 1.367475 -0.110436 C 0.420369 0.516721 0.264936 0.086362 C 2.368438 7.679070 2.845001 0.625676 C 3.090165 6.738599 1.903461 -0.022810 C 3.176490 5.350276 2.203042 -0.113608 C 3.817463 4.486411 1.371551 -0.146745 C 4.405068 4.956928 0.156923 0.081940 C 3.672745 7.208651 0.756085 -0.165943 C -2.027939 5.763591 3.943465 0.597681 C 9.634306 5.792020 2.453711 -0.008141 C 8.399890 5.767348 1.762841 -0.105525 C 8.382855 5.706072 0.395365 -0.138048 C -0.860489 5.749911 1.766917 -0.149585 C 7.611503 3.099412 20.043399 0.084832 C 8.777898 0.624589 13.171376 0.625072 C 9.341408 -0.251974 12.079026 -0.018041 C -1.095321 0.031550 11.532851 -0.170086 C 6.089602 9.209878 10.509792 -0.148992 C 8.572865 -1.324807 11.557307 -0.110435 C -0.585623 -0.730531 10.454767 0.086363 C 5.854463 2.959929 13.034832 0.625672 C 4.762443 3.421306 12.093292 -0.022792 C 3.397186 3.154913 12.392873 -0.113586 C 2.399654 3.557453 11.561383 -0.146750 C 2.706872 4.244681 10.346755 0.081938 C 5.070478 4.103554 10.945917 -0.165947 C 5.108946 -1.777306 14.133296 0.597695 C 2.196959 9.515573 12.643543 -0.008144 C 2.484222 8.314793 11.952672 -0.105521 C 2.429217 8.282863 10.585197 -0.138056 C 4.801448 -0.650997 11.956748 -0.149571 C 2.060551 9.414538 9.853567 0.084832 C 7.392710 -1.167603 17.398118 0.625064 C 8.383005 -1.491980 18.490468 -0.018032 C 5.478032 8.536321 19.036643 -0.170091 C -1.592984 -0.730046 20.059702 -0.148993 C 9.227487 -0.477840 19.012188 -0.110432 C 6.343979 8.235165 20.114727 0.086366 C 4.395910 1.072816 17.534662 0.625660 C 3.674183 2.013287 18.476202 -0.022802 C 3.587858 3.401610 18.176621 -0.113593 C 2.946885 4.265475 19.008112 -0.146749 C 2.359280 3.794958 20.222740 0.081938 C 3.091603 1.543235 19.623578 -0.165944 C -2.871313 2.988295 16.436198 0.597713 C -2.869958 2.959866 17.925952 -0.008145 C -1.635542 2.984538 18.616822 -0.105519 C -1.618507 3.045814 19.984298 -0.138055 C 7.624837 3.001975 18.612746 -0.149563 C -0.847155 5.652474 0.336264 0.084834 O -1.007539 8.559678 6.572441 -0.567797 O -2.600351 7.033066 7.030984 -0.555333 O 1.236121 6.606407 6.468505 -0.542091 O -0.233141 5.318119 7.560855 -0.577635 O 1.606888 9.428185 5.597274 -0.592182 O 4.785324 0.330161 5.639053 -0.525109 O -0.793214 8.836976 3.617390 -0.567741 O 0.282636 10.763148 3.158848 -0.555321 O 1.662512 7.158082 3.721326 -0.542105 O 2.538875 8.904624 2.628977 -0.577605 O -0.974708 6.088051 4.592557 -0.592157 O 8.630706 5.305414 4.550779 -0.525129 O 7.771887 0.192208 13.807222 -0.567665 O 9.364699 1.718820 13.348679 -0.555368 O 5.528227 2.145479 13.911158 -0.542075 O 6.997489 3.433767 12.818808 -0.577645 O 5.157460 -0.676299 14.782389 -0.592190 O 1.979024 8.421725 14.740610 -0.525116 O 7.557562 -0.085090 16.762273 -0.567727 O 6.481712 -2.011262 17.220815 -0.555338 O 5.101836 1.593804 16.658337 -0.542034 O 4.225473 -0.152738 17.750686 -0.577626 O 7.739056 2.663835 15.787106 -0.592206 O -1.866358 3.446472 15.828884 -0.525122 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 -1.867833 5.257254 6.385152 0.904015 99.489339 0.22724281E+04 0.75146867E+05 16.578406 14.761856 0.381372 1.978247 0.998734 46.906314 126.294174 0.515065 0.359603 -1.186709 -0.031660 -0.034424 0.062208 0.077828 -0.101518 -0.040457 0.008201 0.103795 0.177304 -0.144576 0.031714 0.112862 18.339438 15.997594 -0.244928 4.093707 15.728566 0.156450 23.292154 2.701785 2 Co 2.185747 10.501879 3.804679 0.903860 99.501915 0.22727964E+04 0.75162100E+05 16.579666 14.762948 0.381545 1.978265 0.998734 46.909897 126.306442 0.515052 0.359598 -1.186713 0.025226 0.039536 -0.062228 0.077922 -0.113520 0.018089 -0.036811 0.008023 0.178922 -0.144393 0.031997 0.112396 18.340866 15.866091 -0.279419 -0.880686 15.862339 4.001297 23.294167 2.701534 3 Co 8.632181 3.494632 13.994511 0.903844 99.472061 0.22719384E+04 0.75125820E+05 16.575465 14.759370 0.382413 1.978556 0.998736 46.906241 126.285477 0.515161 0.359559 -1.186758 0.032419 0.034471 -0.062365 0.078286 -0.099846 -0.039587 0.008019 0.102735 0.181957 -0.143569 0.032553 0.111017 18.336092 15.994894 -0.244788 4.092821 15.725265 0.156019 23.288117 2.701618 4 Co 4.578601 -1.749993 16.574984 0.903788 99.491679 0.22724988E+04 0.75149568E+05 16.578311 14.761788 0.382066 1.978425 0.998736 46.908288 126.298576 0.515084 0.359588 -1.186725 -0.025177 -0.039897 0.062289 0.078138 -0.112659 0.018011 -0.036230 0.008060 0.181228 -0.143866 0.032446 0.111420 18.339345 15.864541 -0.279451 -0.880799 15.861099 4.000877 23.292394 2.701454 5 Co 0.243511 7.814214 5.094916 1.154850 105.690513 0.18637326E+04 0.58292718E+05 17.350242 13.522781 0.732479 2.140386 0.996604 41.976997 107.737902 0.532226 0.367942 -1.187185 0.017756 -0.013723 0.000011 0.022441 -0.003787 -0.003926 -0.005303 0.001946 -0.057901 -0.020933 0.007371 0.013561 22.178604 18.358514 -0.676980 -0.819387 18.005688 -1.059961 30.171610 3.039283 6 Co 6.520837 0.937672 15.284747 1.154703 105.672003 0.18633130E+04 0.58278154E+05 17.351209 13.523553 0.732410 2.140346 0.996610 41.971873 107.734520 0.532058 0.368067 -1.187047 -0.017774 0.013744 -0.000000 0.022468 -0.002267 -0.004243 -0.005008 0.000879 -0.057822 -0.020806 0.008859 0.011947 22.179826 18.359361 -0.676680 -0.818932 18.006962 -1.059747 30.173156 3.038381 7 H 7.355015 8.019112 8.504433 0.124119 1.085973 0.79806494E+01 0.77652258E+02 1.688116 1.608051 -1.071469 2.376761 0.997474 3.372128 9.146619 0.518081 1.215046 -0.724175 -0.020435 -0.026771 -0.014473 0.036657 0.010221 0.000281 0.005466 0.007599 -0.004138 -0.012051 -0.000405 0.012457 1.709885 1.770380 0.306400 -0.002860 1.813332 0.295187 1.545943 0.000148 8 H 1.196140 0.237728 10.202059 0.114560 1.037024 0.74866999E+01 0.72333357E+02 1.690396 1.597544 -0.991498 2.408434 0.997673 3.494660 9.724484 0.495919 1.278341 -0.708698 0.019567 0.025753 0.012506 0.034677 0.006426 -0.005695 0.009437 0.001366 0.000537 -0.014596 0.005424 0.009172 1.727619 1.872544 0.413882 0.085696 1.856562 0.266380 1.453749 0.000087 9 H 1.959214 -1.014443 8.445332 0.105215 1.141127 0.82553426E+01 0.82259699E+02 1.829466 1.694582 -1.455944 2.176499 0.993317 3.883897 11.208651 0.471230 1.304431 -0.700607 0.029129 0.007654 -0.015482 0.033864 0.004725 -0.004239 0.001374 0.000280 0.001215 -0.007104 0.001436 0.005668 1.914176 2.572850 0.194225 -0.442203 1.496052 0.052079 1.673627 0.000034 10 H 3.582865 6.054125 7.206249 0.124811 1.056392 0.74534815E+01 0.70711701E+02 1.615213 1.522272 -0.859543 2.478307 0.999424 3.137494 8.180991 0.553755 1.165887 -0.737720 0.012364 0.019550 -0.034549 0.041577 0.006433 -0.006796 -0.011539 0.013547 0.014599 -0.015986 -0.001635 0.017621 1.662207 1.449988 0.013554 -0.047640 1.544833 -0.371033 1.991800 0.000086 11 H 5.249724 5.367669 8.596142 0.122799 1.016618 0.71055182E+01 0.66704357E+02 1.581728 1.491661 -0.781834 2.514558 0.999739 3.122765 8.137510 0.555613 1.174290 -0.735351 0.034192 0.007602 -0.011494 0.036864 0.002555 -0.000468 -0.012958 0.020395 0.011645 -0.019507 0.007622 0.011886 1.617098 2.072731 0.161280 -0.149278 1.391762 -0.088882 1.386801 0.000037 12 H 0.806121 4.444416 9.621239 0.127058 1.126174 0.84262040E+01 0.82949658E+02 1.726023 1.651300 -1.047167 2.389976 0.997784 3.327700 9.022305 0.512710 1.213533 -0.725790 -0.036463 -0.008965 0.006831 0.038165 0.004075 -0.006312 -0.006921 0.014452 -0.008037 -0.011421 -0.002297 0.013718 1.748234 2.169169 0.123428 -0.006361 1.531745 -0.150147 1.543786 -0.000075 13 H 4.052516 1.204987 7.952145 0.121591 1.106557 0.80759639E+01 0.79050984E+02 1.741301 1.643965 -0.876687 2.471063 0.999148 3.338707 9.172886 0.498622 1.254937 -0.716190 -0.009942 0.034027 -0.020029 0.040717 -0.008059 0.003929 -0.002283 -0.022044 0.008978 -0.015652 0.002345 0.013307 1.779712 1.412691 -0.190222 0.094589 2.159393 -0.334190 1.767054 0.000098 14 H 4.124904 1.256390 10.242819 0.108852 1.030297 0.72602927E+01 0.70414233E+02 1.746003 1.617823 -1.322727 2.245349 0.993201 3.813786 11.039614 0.467155 1.351883 -0.690869 -0.007933 0.028084 0.013930 0.032337 -0.007252 0.003290 -0.002802 -0.019659 0.022940 -0.016256 0.004445 0.011811 1.820779 1.410008 -0.211181 -0.045022 2.360922 0.442999 1.691407 0.000018 15 H 2.130764 8.615033 7.960296 0.126180 1.037938 0.76085742E+01 0.74666697E+02 1.766477 1.668671 -1.280734 2.283332 0.994041 3.682339 10.724527 0.454792 1.372365 -0.688229 0.004508 -0.030783 -0.020520 0.037269 -0.005073 -0.003941 0.000770 -0.010046 0.009361 -0.009600 0.002503 0.007097 1.817063 1.433255 -0.146309 0.024706 2.170313 0.376732 1.847622 0.000070 16 H 1.837701 0.880671 1.685398 0.124121 1.085990 0.79807941E+01 0.77653822E+02 1.688114 1.608050 -1.071513 2.376737 0.997474 3.372136 9.146575 0.518090 1.215022 -0.724181 0.020757 0.026523 0.014472 0.036657 0.007069 0.005217 0.001649 -0.016606 -0.004141 -0.012051 -0.000407 0.012457 1.709883 1.661130 0.277945 0.286376 1.922577 0.071635 1.545941 0.000148 17 H 7.815493 8.802014 -0.012228 0.114561 1.037020 0.74866589E+01 0.72332867E+02 1.690392 1.597541 -0.991490 2.408438 0.997673 3.494650 9.724452 0.495920 1.278342 -0.708697 -0.019990 -0.025426 -0.012505 0.034677 0.005277 0.010568 -0.003133 -0.007462 0.000536 -0.014596 0.005424 0.009172 1.727614 1.655670 0.357394 0.236179 2.073425 0.150070 1.453746 0.000088 18 H 9.219569 8.379190 1.744499 0.105213 1.141146 0.82555112E+01 0.82261792E+02 1.829484 1.694597 -1.455953 2.176492 0.993317 3.883935 11.208786 0.471229 1.304429 -0.700608 -0.000065 -0.030118 0.015481 0.033864 0.004056 0.002398 -0.003755 -0.004854 0.001213 -0.007104 0.001436 0.005668 1.914196 1.469725 -0.093102 0.161859 2.599220 -0.414806 1.673644 0.000034 19 H 2.788466 5.026311 2.983583 0.124809 1.056401 0.74535580E+01 0.70712526E+02 1.615214 1.522273 -0.859554 2.478300 0.999423 3.137506 8.180997 0.553759 1.165876 -0.737723 -0.015802 -0.016892 0.034548 0.041577 0.002311 -0.009454 -0.009485 -0.018103 0.014598 -0.015987 -0.001634 0.017620 1.662209 1.532197 0.034966 -0.347046 1.462628 -0.139624 1.991802 0.000087 20 H 3.872895 3.586291 1.593690 0.122799 1.016543 0.71047971E+01 0.66695160E+02 1.581573 1.491525 -0.781826 2.514562 0.999739 3.122606 8.136655 0.555677 1.174196 -0.735374 0.001263 -0.035005 0.011494 0.036866 -0.002747 -0.012420 -0.003720 -0.020298 0.011641 -0.019507 0.007622 0.011885 1.616936 1.356229 -0.025307 -0.048378 2.107903 -0.166833 1.386677 0.000039 21 H 3.646318 8.119134 0.568593 0.127055 1.126172 0.84262232E+01 0.82950263E+02 1.726058 1.651332 -1.047141 2.389992 0.997784 3.327713 9.022494 0.512689 1.213576 -0.725780 -0.000515 0.037547 -0.006830 0.038166 0.000033 -0.005107 -0.007851 -0.016594 -0.008039 -0.011421 -0.002297 0.013718 1.748269 1.512058 -0.047734 -0.143703 2.188934 -0.044000 1.543817 -0.000073 22 H 7.599419 5.794061 2.237687 0.121592 1.106533 0.80757397E+01 0.79048170E+02 1.741271 1.643937 -0.876650 2.471083 0.999148 3.338663 9.172702 0.498629 1.254930 -0.716192 -0.035434 0.001044 0.020030 0.040717 -0.001659 -0.003199 0.003225 0.027106 0.008987 -0.015653 0.002347 0.013306 1.779680 2.204706 0.016078 -0.347234 1.367312 0.007301 1.767022 0.000098 23 H 5.608508 3.175915 20.326676 0.108852 1.030296 0.72602804E+01 0.70414078E+02 1.746001 1.617821 -1.322727 2.245349 0.993201 3.813783 11.039600 0.467155 1.351882 -0.690869 -0.029177 0.000598 -0.013930 0.032337 -0.001536 -0.003541 0.002478 0.024237 0.022939 -0.016255 0.004445 0.011811 1.820777 2.403529 0.047593 0.440043 1.367398 0.068090 1.691404 0.000018 24 H -0.055765 5.786045 2.229535 0.126180 1.037942 0.76086114E+01 0.74667132E+02 1.766480 1.668674 -1.280724 2.283336 0.994041 3.682342 10.724531 0.454792 1.372362 -0.688230 0.030925 0.003397 0.020520 0.037269 -0.001978 0.001737 -0.003619 0.013720 0.009363 -0.009600 0.002504 0.007096 1.817066 2.194867 0.052060 0.358343 1.408709 0.118864 1.847623 0.000070 25 H -0.590667 0.732774 11.875230 0.124117 1.086030 0.79811597E+01 0.77658292E+02 1.688159 1.608090 -1.071578 2.376705 0.997474 3.372176 9.146746 0.518082 1.215027 -0.724180 0.020436 0.026772 0.014474 0.036659 0.010222 0.000281 0.005464 0.007601 -0.004146 -0.012051 -0.000408 0.012459 1.709928 1.770425 0.306412 -0.002858 1.813379 0.295199 1.545980 0.000144 26 H 5.568208 8.514158 10.177604 0.114557 1.037026 0.74867069E+01 0.72333405E+02 1.690394 1.597542 -0.991491 2.408436 0.997673 3.494663 9.724475 0.495921 1.278336 -0.708699 -0.019568 -0.025753 -0.012504 0.034676 0.006427 -0.005696 0.009437 0.001366 0.000535 -0.014596 0.005425 0.009171 1.727615 1.872541 0.413882 0.085696 1.856560 0.266379 1.453745 0.000088 27 H 4.805134 9.766329 11.934331 0.105215 1.141113 0.82552147E+01 0.82258102E+02 1.829453 1.694570 -1.455924 2.176510 0.993317 3.883860 11.208521 0.471231 1.304434 -0.700607 -0.029129 -0.007654 0.015483 0.033865 0.004725 -0.004238 0.001373 0.000280 0.001214 -0.007103 0.001435 0.005668 1.914163 2.572830 0.194222 -0.442200 1.496041 0.052078 1.673616 0.000034 28 H 3.181483 2.697761 13.173414 0.124810 1.056378 0.74533427E+01 0.70710127E+02 1.615213 1.522268 -0.859534 2.478318 0.999424 3.137444 8.180873 0.553749 1.165903 -0.737717 -0.012362 -0.019551 0.034551 0.041579 0.006433 -0.006795 -0.011538 0.013544 0.014601 -0.015985 -0.001634 0.017619 1.662210 1.449986 0.013560 -0.047650 1.544835 -0.371039 1.991807 0.000082 29 H 1.514624 3.384217 11.783521 0.122809 1.016381 0.71032431E+01 0.66675217E+02 1.581228 1.491222 -0.781801 2.514574 0.999739 3.122243 8.134701 0.555827 1.173975 -0.735428 -0.034195 -0.007602 0.011496 0.036868 0.002548 -0.000474 -0.012954 0.020405 0.011634 -0.019506 0.007623 0.011883 1.616573 2.071967 0.161195 -0.149199 1.391358 -0.088832 1.386395 0.000037 30 H 5.958227 4.307470 10.758424 0.127051 1.126224 0.84268187E+01 0.82958602E+02 1.726208 1.651469 -1.047119 2.390008 0.997785 3.327819 9.023275 0.512625 1.213693 -0.725754 0.036466 0.008964 -0.006825 0.038167 0.004076 -0.006305 -0.006921 0.014455 -0.008046 -0.011422 -0.002292 0.013715 1.748424 2.169427 0.123446 -0.006357 1.531898 -0.150178 1.543946 -0.000072 31 H 2.711832 7.546899 12.427518 0.121598 1.106564 0.80759970E+01 0.79051052E+02 1.741273 1.643940 -0.876708 2.471053 0.999148 3.338688 9.172691 0.498640 1.254894 -0.716200 0.009945 -0.034027 0.020028 0.040717 -0.008059 0.003930 -0.002283 -0.022042 0.008968 -0.015650 0.002342 0.013308 1.779682 1.412671 -0.190218 0.094586 2.159352 -0.334182 1.767024 0.000094 32 H 2.639444 7.495496 10.136844 0.108850 1.030310 0.72604153E+01 0.70415751E+02 1.746021 1.617837 -1.322746 2.245339 0.993200 3.813830 11.039784 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0.72333803E+02 1.690400 1.597548 -0.991492 2.408435 0.997673 3.494672 9.724521 0.495919 1.278340 -0.708698 0.019989 0.025427 0.012504 0.034676 0.005277 0.010568 -0.003133 -0.007463 0.000534 -0.014596 0.005425 0.009171 1.727622 1.655677 0.357397 0.236180 2.073437 0.150072 1.453751 0.000088 36 H -2.455221 0.372696 18.635164 0.105217 1.141107 0.82551672E+01 0.82257552E+02 1.829451 1.694569 -1.455918 2.176514 0.993317 3.883850 11.208505 0.471229 1.304439 -0.700606 0.000064 0.030118 -0.015484 0.033865 0.004056 0.002398 -0.003756 -0.004854 0.001214 -0.007103 0.001436 0.005668 1.914160 1.469702 -0.093100 0.161854 2.599164 -0.414796 1.673615 0.000035 37 H 3.975882 3.725575 17.396080 0.124809 1.056378 0.74533466E+01 0.70710169E+02 1.615211 1.522268 -0.859531 2.478319 0.999424 3.137450 8.180887 0.553750 1.165902 -0.737717 0.015803 0.016892 -0.034551 0.041579 0.002312 -0.009453 -0.009484 -0.018099 0.014602 -0.015985 -0.001635 0.017620 1.662207 1.532193 0.034970 -0.347047 1.462626 -0.139630 1.991803 0.000082 38 H 2.891453 5.165595 18.785973 0.122806 1.016424 0.71036581E+01 0.66680593E+02 1.581325 1.491307 -0.781807 2.514572 0.999739 3.122343 8.135254 0.555783 1.174041 -0.735412 -0.001262 0.035007 -0.011496 0.036868 -0.002751 -0.012417 -0.003723 -0.020299 0.011636 -0.019506 0.007623 0.011883 1.616676 1.356037 -0.025300 -0.048364 2.107515 -0.166790 1.386475 0.000034 39 H 3.118030 0.632752 19.811070 0.127046 1.126216 0.84267145E+01 0.82957057E+02 1.726176 1.651439 -1.047144 2.389994 0.997784 3.327804 9.023113 0.512640 1.213663 -0.725760 0.000517 -0.037548 0.006827 0.038167 0.000032 -0.005108 -0.007848 -0.016595 -0.008045 -0.011422 -0.002294 0.013716 1.748391 1.512153 -0.047741 -0.143722 2.189102 -0.044002 1.543918 -0.000073 40 H -0.835071 2.957825 18.141976 0.121599 1.106564 0.80760000E+01 0.79051147E+02 1.741280 1.643946 -0.876691 2.471061 0.999148 3.338683 9.172703 0.498637 1.254902 -0.716198 0.035435 -0.001047 -0.020027 0.040717 -0.001658 -0.003200 0.003228 0.027103 0.008968 -0.015650 0.002342 0.013308 1.779690 2.204721 0.016078 -0.347236 1.367319 0.007301 1.767029 0.000094 41 H 1.155840 5.575971 0.052987 0.108851 1.030309 0.72604005E+01 0.70415594E+02 1.746021 1.617838 -1.322745 2.245340 0.993200 3.813829 11.039791 0.467151 1.351887 -0.690868 0.029177 -0.000599 0.013930 0.032337 -0.001535 -0.003541 0.002478 0.024239 0.022940 -0.016256 0.004445 0.011811 1.820798 2.403561 0.047592 0.440051 1.367411 0.068091 1.691424 0.000016 42 H 6.820113 2.965841 18.150128 0.126185 1.037904 0.76082527E+01 0.74662724E+02 1.766438 1.668636 -1.280732 2.283338 0.994042 3.682259 10.724222 0.454797 1.372365 -0.688229 -0.030927 -0.003395 -0.020521 0.037271 -0.001979 0.001740 -0.003622 0.013715 0.009350 -0.009598 0.002499 0.007098 1.817022 2.194808 0.052058 0.358331 1.408679 0.118859 1.847580 0.000070 43 C -2.013550 8.127297 7.208287 0.625064 23.517921 0.24724525E+03 0.51010965E+04 7.620300 5.602612 -0.053876 2.047929 0.999354 21.893393 61.019654 0.623571 0.476085 -1.018412 0.021148 -0.038164 -0.055003 0.070207 -0.019126 0.081633 -0.051960 0.056519 0.042633 -0.081935 -0.034164 0.116099 9.272542 8.860996 -0.265201 -4.275120 8.784409 3.358072 10.172220 -0.002880 44 C -2.577060 9.003860 8.300637 -0.018030 39.238476 0.43332674E+03 0.10084211E+05 9.945941 6.851342 0.057041 2.021575 0.999295 27.056560 75.055347 0.647907 0.406225 -1.080896 -0.008027 0.033579 0.032327 0.047297 0.011448 0.000115 -0.007877 -0.007753 -0.004237 -0.013465 -0.001850 0.015315 12.899420 14.153266 -0.936601 -6.281074 10.588150 5.867973 13.956845 0.008851 45 C 7.859669 8.720336 8.846812 -0.170111 39.366248 0.45752749E+03 0.10917637E+05 10.143582 7.191803 -0.024341 1.951452 0.999594 30.451576 88.806228 0.605487 0.423926 -1.057228 0.001553 0.008757 0.006171 0.010825 0.014581 0.030209 -0.007713 -0.015181 -0.027630 -0.041020 0.013882 0.027138 12.767742 15.815918 -1.214605 -7.459035 9.026821 4.420773 13.460488 -0.000628 46 C 0.674746 -0.457992 9.869871 -0.148996 36.507856 0.44517329E+03 0.10545896E+05 9.603018 7.056132 0.073984 1.990016 0.999611 29.905262 86.775738 0.616476 0.419407 -1.060516 -0.007830 -0.011650 -0.001524 0.014120 0.011776 0.011086 0.011710 -0.022755 -0.008735 -0.018379 -0.007578 0.025957 11.563851 15.061081 0.203503 -5.449144 8.650697 3.469098 10.979775 0.000755 47 C -1.808517 10.076693 8.822356 -0.110431 34.962758 0.45670694E+03 0.10939206E+05 9.489254 7.279832 -0.231627 1.894263 0.999034 30.311978 89.794417 0.587654 0.435147 -1.045925 -0.026955 -0.016279 0.001888 0.031546 0.000400 -0.003935 -0.020088 0.010685 0.001723 -0.023036 0.004452 0.018585 10.930074 12.270569 0.541635 -3.463717 9.597220 4.520989 10.922434 0.000361 48 C 7.349971 9.482417 9.924896 0.086365 36.828505 0.40513352E+03 0.93096835E+04 9.685057 6.734806 -0.100185 1.981851 0.999290 26.271514 73.413648 0.634872 0.419839 -1.067555 -0.006440 -0.008585 -0.005135 0.011897 -0.002872 -0.017909 0.010666 0.014374 0.008924 -0.018262 -0.006708 0.024971 12.344852 15.861952 -0.505599 -6.987096 8.687152 4.056977 12.485453 -0.000000 49 C 0.909885 5.791957 7.344831 0.625674 23.680159 0.24092644E+03 0.49463127E+04 7.691451 5.547983 -0.017232 2.062486 0.999484 21.850861 61.059381 0.622719 0.479090 -1.015238 -0.055876 0.019245 -0.036331 0.069372 -0.020995 -0.049958 0.078691 -0.070359 0.052397 -0.079121 -0.037252 0.116373 9.609015 10.759675 -1.017143 3.754546 7.632968 -3.993316 10.434401 -0.004195 50 C 2.001905 5.330580 8.286371 -0.022813 39.237822 0.44239448E+03 0.10348408E+05 9.983605 6.944133 0.071613 2.026326 0.999407 27.162634 75.537620 0.640597 0.408750 -1.079251 0.042228 -0.010043 0.019044 0.047400 0.009780 -0.010824 -0.000402 0.002506 -0.025782 -0.015622 -0.001511 0.017133 13.174603 14.791306 -2.991137 5.997106 9.538742 -6.017924 15.193760 0.005252 51 C 3.367162 5.596973 7.986790 -0.113606 32.683407 0.42540716E+03 0.99438707E+04 8.880184 6.901783 0.064904 1.989789 0.999674 29.213171 83.652146 0.624031 0.419903 -1.062335 -0.016204 -0.013720 0.013016 0.024904 0.012336 -0.020877 -0.011105 -0.015255 0.030874 -0.026148 -0.005262 0.031409 10.250932 12.791392 -1.667528 3.161822 7.352546 -3.301121 10.608859 -0.000182 52 C 4.364694 5.194433 8.818280 -0.146743 33.904978 0.42363547E+03 0.98619673E+04 8.985805 6.797032 0.263217 2.051330 0.999734 29.101039 82.335060 0.643365 0.408957 -1.072644 -0.010420 -0.009033 0.002117 0.013952 0.011485 -0.009850 -0.008995 0.038243 -0.022064 -0.021801 -0.008062 0.029863 10.543369 11.274656 -1.235574 2.467084 8.457342 -4.581597 11.898109 0.000574 53 C 4.057476 4.507205 10.032908 0.081944 35.361052 0.41332192E+03 0.95464065E+04 9.439008 6.824165 -0.006892 2.012719 0.999216 26.264916 73.605941 0.627643 0.422515 -1.065758 0.015686 0.001183 -0.003755 0.016172 -0.004389 0.010744 -0.015691 0.008301 0.045786 -0.018992 -0.007890 0.026882 11.843085 11.788297 -2.235336 4.009304 9.675691 -6.112941 14.065269 -0.000173 54 C 1.693870 4.648332 9.433746 -0.165942 37.428207 0.45368605E+03 0.10801054E+05 9.800642 7.154292 0.022575 1.969307 0.999610 30.228031 87.996322 0.608116 0.423067 -1.057972 0.010218 -0.002621 0.002554 0.010853 0.007375 -0.021458 0.020757 0.009932 -0.069341 -0.042372 0.016241 0.026131 12.222873 11.950548 -2.387885 4.728286 9.991407 -6.240000 14.726665 -0.000757 55 C 4.595241 -0.757832 6.246367 0.597696 25.254160 0.25893473E+03 0.54118478E+04 8.029290 5.745525 -0.118870 2.020799 0.999409 22.403324 63.132395 0.612986 0.478080 -1.015934 -0.014818 -0.007941 -0.057840 0.060233 -0.039996 0.024623 0.002997 0.127874 -0.294699 -0.101778 -0.025079 0.126857 9.918861 4.546913 0.851006 0.190534 8.754253 1.104697 16.455416 -0.000467 56 C 4.567389 -0.763687 7.736120 -0.008142 36.817520 0.42582987E+03 0.98941936E+04 9.620809 6.864287 0.011899 2.018569 0.999054 26.828508 75.045694 0.635296 0.414941 -1.072177 -0.010372 0.009380 0.041317 0.043620 0.008268 -0.000724 0.005997 -0.009561 -0.042106 -0.015752 -0.001578 0.017329 11.941429 5.681150 -1.335384 0.794413 10.527437 0.950814 19.615698 0.001136 57 C 4.280126 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16.762273 -0.567727 38.654879 0.56498804E+03 0.13745652E+05 9.108143 7.364357 0.345614 2.153073 0.997545 27.975363 73.872467 0.699388 0.359966 -1.138719 0.020392 -0.028323 0.020760 0.040608 -0.011087 -0.060976 0.003654 -0.057928 0.015897 -0.077305 0.023411 0.053894 10.802305 6.803872 -1.150702 2.217999 12.713110 -6.004546 12.889933 0.044434 134 O 6.481712 -2.011262 17.220815 -0.555338 32.341680 0.49714858E+03 0.11713845E+05 7.961706 6.826151 0.414461 2.174474 0.998872 27.502857 71.457559 0.739598 0.351477 -1.145598 0.048537 0.015575 -0.024852 0.056710 0.003807 -0.017597 0.052139 0.033359 -0.052691 -0.067717 0.023224 0.044493 8.644460 11.205846 1.730435 3.553116 7.340736 0.111915 7.386797 0.054274 135 O 5.101836 1.593804 16.658337 -0.542034 40.382244 0.54575627E+03 0.13167118E+05 9.408418 7.253601 0.235832 2.130305 0.997002 27.415909 72.161284 0.702222 0.361526 -1.137158 -0.028392 0.001398 0.008248 0.029599 0.028441 0.034758 -0.031043 0.078725 0.070318 -0.077184 0.016818 0.060366 11.569890 11.864717 -0.163096 -6.918750 7.209557 0.550177 15.635395 0.041661 136 O 4.225473 -0.152738 17.750686 -0.577626 34.124727 0.51653084E+03 0.12298573E+05 8.288686 6.974284 0.358698 2.149604 0.998609 27.958244 73.237831 0.728473 0.353130 -1.143221 0.036516 0.048077 0.012247 0.061603 -0.006933 0.049214 -0.006716 -0.048544 -0.025454 -0.063814 0.021703 0.042112 9.194185 6.426300 -1.156402 -1.517091 13.771062 2.605909 7.385192 0.036560 137 O 7.739056 2.663835 15.787106 -0.592206 42.599236 0.63302138E+03 0.15900857E+05 9.782653 7.832718 0.048291 2.032032 0.998796 29.427838 79.873950 0.670913 0.363444 -1.131987 0.009138 0.008028 0.054183 0.055531 -0.036322 0.026695 0.013952 0.025049 -0.094120 -0.055255 -0.001215 0.056469 11.607662 11.578011 3.115784 4.670583 8.129170 2.173701 15.115805 0.066056 138 O -1.866358 3.446472 15.828884 -0.525122 28.816742 0.43563326E+03 0.99371314E+04 7.346419 6.356906 0.549635 2.218542 0.999163 27.111712 69.449022 0.771906 0.347858 -1.147858 0.020076 -0.045300 0.031971 0.058968 -0.014356 -0.046308 0.001322 -0.000334 -0.111386 -0.063792 0.013617 0.050175 7.923089 8.715033 1.970327 -1.652570 5.569671 -0.922208 9.484563 0.026846 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.001495 The total net atomic charge of the unit cell is -0.000002 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= 174094 The rms potential error without charges in kcal/mol is= 4.83442 The rms potential error with partial charges in kcal/mol is= 1.28327 The RRMSE value at monopole order= 0.26544 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28190 The RRMSE value at monopole order with cloud penetration is= 0.26516 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73263 The RRMSE value at dipole order= 0.15154 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72572 The RRMSE value at dipole order with cloud penetration= 0.15012 ****************************************************** 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.