136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.287000 0.000000 0.000000 }, { -2.395614 14.020813 0.000000 }, { 0.000000 0.000000 14.726000 }] Co 7.220184 1.681236 1.215779 0.859727 Co 2.814702 12.339577 8.578779 0.859579 Co -1.328798 12.339577 13.510221 0.859654 Co 3.076684 1.681236 6.147221 0.859672 H 2.098664 11.759256 4.447252 0.120570 H 3.222744 12.945417 0.826129 0.115755 H 2.355735 10.720314 1.085306 0.102165 H 0.985118 11.229269 1.640476 0.116222 H 1.222088 9.939354 3.473863 0.135897 H 1.342220 9.061651 2.180921 0.141967 H 2.631466 9.465451 2.976125 0.137314 H 1.546245 2.910721 1.613970 0.099152 H 2.863489 4.712395 1.189861 0.132546 H -0.076483 6.190189 13.690762 0.122826 H 6.990108 4.331029 14.139905 0.090193 H 1.950678 7.537589 13.955830 0.113679 H -0.350778 2.261557 11.810252 0.120570 H 6.812142 1.075396 8.189129 0.115756 H 7.679151 3.300499 8.448306 0.102162 H 0.762768 2.791544 9.003476 0.116219 H 0.525798 4.081459 10.836863 0.135899 H 0.405666 4.959162 9.543921 0.141965 H 7.403420 4.555362 10.339125 0.137315 H 0.201641 11.110092 8.976970 0.099155 H -1.115603 9.308418 8.552861 0.132546 H 1.824369 7.830624 6.327762 0.122825 H 3.044778 9.689784 6.776905 0.090196 H -0.202792 6.483224 6.592830 0.113677 H 3.792722 2.261557 10.278748 0.120570 H 2.668642 1.075396 13.899871 0.115754 H 3.535651 3.300499 13.640694 0.102164 H 4.906268 2.791544 13.085524 0.116222 H 4.669298 4.081459 11.252137 0.135897 H 4.549166 4.959162 12.545079 0.141966 H 3.259920 4.555362 11.749875 0.137314 H 4.345141 11.110092 13.112030 0.099153 H 3.027897 9.308418 13.536139 0.132547 H 5.967869 7.830624 1.035238 0.122825 H -1.098722 9.689784 0.586095 0.090193 H 3.940708 6.483224 0.770170 0.113677 H -2.044836 11.759256 2.915748 0.120570 H -0.920756 12.945417 6.536871 0.115757 H -1.787765 10.720314 6.277694 0.102163 H 5.128618 11.229269 5.722524 0.116219 H 5.365588 9.939354 3.889137 0.135899 H 5.485720 9.061651 5.182079 0.141966 H -1.512034 9.465451 4.386875 0.137316 H 5.689745 2.910721 5.749030 0.099153 H 7.006989 4.712395 6.173139 0.132546 H 4.067017 6.190189 8.398238 0.122825 H 2.846608 4.331029 7.949095 0.090195 H 6.094178 7.537589 8.133170 0.113676 C 7.178756 1.374180 4.076304 0.555428 C 6.291308 0.258123 3.596973 0.065410 C 3.195814 13.437687 4.447988 -0.050669 C 2.553699 12.350514 3.890904 -0.155780 C 2.567920 12.116927 2.535081 0.118925 C 3.234299 13.052395 1.749302 0.030467 C 1.877475 10.948853 1.898181 -0.177457 C 1.758388 9.754280 2.699276 -0.447146 C 3.026123 13.674219 5.928688 0.642787 C 1.209753 3.585122 1.069108 0.126946 C 2.009067 4.668931 0.824656 -0.189421 C 1.543314 5.692450 0.039760 0.158046 C 0.281406 5.531211 14.240042 -0.211520 C -0.450596 4.412350 14.518363 0.076823 C 2.336723 6.888425 14.497747 -0.142014 C 2.856130 12.646633 11.439304 0.555420 C 3.743578 13.762690 10.959973 0.065418 C 6.839072 0.583126 11.810988 -0.050640 C 7.481187 1.670299 11.253904 -0.155766 C 7.466966 1.903886 9.898081 0.118915 C 6.800587 0.968418 9.112302 0.030431 C -0.129589 3.071960 9.261181 -0.177457 C -0.010502 4.266533 10.062276 -0.447144 C 7.008763 0.346594 13.291688 0.642796 C 0.538133 10.435691 8.432108 0.126939 C -0.261181 9.351882 8.187656 -0.189414 C 0.204572 8.328363 7.402760 0.158060 C 1.466480 8.489602 6.877042 -0.211514 C 2.198482 9.608463 7.155363 0.076825 C -0.588837 7.132388 7.134747 -0.142008 C -1.287370 12.646633 10.649696 0.555426 C -0.399922 13.762690 11.129027 0.065409 C 2.695572 0.583126 10.278012 -0.050665 C 3.337687 1.670299 10.835096 -0.155778 C 3.323466 1.903886 12.190919 0.118925 C 2.657087 0.968418 12.976698 0.030465 C 4.013911 3.071960 12.827819 -0.177456 C 4.132998 4.266533 12.026724 -0.447146 C 2.865263 0.346594 8.797312 0.642790 C 4.681633 10.435691 13.656892 0.126945 C 3.882319 9.351882 13.901344 -0.189420 C 4.348072 8.328363 14.686240 0.158046 C 5.609980 8.489602 0.485958 -0.211521 C 6.341982 9.608463 0.207637 0.076822 C 3.554663 7.132388 0.228253 -0.141995 C 3.035256 1.374180 3.286696 0.555421 C 2.147808 0.258123 3.766027 0.065419 C -0.947686 13.437687 2.915012 -0.050640 C -1.589801 12.350514 3.472096 -0.155764 C -1.575580 12.116927 4.827919 0.118915 C -0.909201 13.052395 5.613698 0.030434 C 6.020975 10.948853 5.464819 -0.177458 C 5.901888 9.754280 4.663724 -0.447144 C -1.117377 13.674219 1.434312 0.642795 C 5.353253 3.585122 6.293892 0.126940 C 6.152567 4.668931 6.538344 -0.189414 C 5.686814 5.692450 7.323240 0.158055 C 4.424906 5.531211 7.848958 -0.211513 C 3.692904 4.412350 7.570637 0.076824 C 6.480223 6.888425 7.591253 -0.141988 N 6.284896 0.077395 2.262944 -0.255062 N -0.010644 3.433136 0.578143 -0.227486 N 3.749990 13.943418 9.625944 -0.255089 N 1.758530 10.587677 7.941143 -0.227483 N -0.393510 13.943418 12.463056 -0.255055 N 5.902030 10.587677 14.147857 -0.227477 N 2.141396 0.077395 5.100056 -0.255101 N 4.132856 3.433136 6.784857 -0.227497 O 7.561172 2.215849 3.203052 -0.576740 O 7.502317 1.391425 5.265134 -0.528204 O 4.876629 0.695152 6.316423 -0.547585 O 3.402834 12.730478 6.665429 -0.553702 O 2.473714 11.804964 10.566052 -0.576768 O 2.532569 12.629388 12.628134 -0.528163 O 5.158257 13.325661 13.679423 -0.547564 O 6.632052 1.290335 14.028429 -0.553737 O -1.669786 11.804964 11.522948 -0.576727 O -1.610931 12.629388 9.460866 -0.528205 O 1.014757 13.325661 8.409577 -0.547571 O 2.488552 1.290335 8.060571 -0.553737 O 3.417672 2.215849 4.159948 -0.576782 O 3.358817 1.391425 2.097866 -0.528158 O 0.733129 0.695152 1.046577 -0.547578 O -0.740666 12.730478 0.697571 -0.553717 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 7.220184 1.681236 1.215779 0.859727 108.393362 0.22854761E+04 0.75377686E+05 17.000647 14.367402 0.871490 2.126020 0.995728 47.449422 125.893589 0.548313 0.338697 -1.209549 -0.020784 0.023732 -0.025260 0.040413 -0.132037 0.072445 0.120931 0.351315 -0.014607 -0.285317 0.058249 0.227068 19.752703 16.305379 3.334373 -3.590200 16.390547 -3.491252 26.562182 2.831347 2 Co 2.814702 12.339577 8.578779 0.859579 108.403704 0.22857517E+04 0.75389179E+05 17.001754 14.368302 0.871447 2.125981 0.995729 47.451893 125.902854 0.548293 0.338698 -1.209546 0.020769 -0.023763 -0.025299 0.040448 -0.131960 -0.072348 -0.120784 0.351411 -0.013792 -0.285228 0.058300 0.226927 19.754018 16.306476 3.334643 3.590532 16.391608 3.491549 26.563971 2.831222 3 Co -1.328798 12.339577 13.510221 0.859654 108.399266 0.22856346E+04 0.75384371E+05 17.001376 14.368003 0.871379 2.125974 0.995728 47.450591 125.898709 0.548295 0.338702 -1.209543 0.020787 -0.023741 0.025267 0.040425 -0.132030 0.072433 0.120905 0.351332 -0.014499 -0.285304 0.058250 0.227054 19.753563 16.306094 3.334536 -3.590411 16.391247 -3.491445 26.563348 2.831303 4 Co 3.076684 1.681236 6.147221 0.859672 108.395957 0.22855439E+04 0.75380448E+05 17.000837 14.367548 0.871550 2.126030 0.995728 47.450258 125.896062 0.548315 0.338694 -1.209553 -0.020773 0.023745 0.025275 0.040425 -0.132003 -0.072391 -0.120868 0.351350 -0.014233 -0.285275 0.058278 0.226997 19.752934 16.305582 3.334437 3.590264 16.390734 3.491314 26.562486 2.831279 5 H 2.098664 11.759256 4.447252 0.120570 0.902979 0.68026686E+01 0.65011187E+02 1.619131 1.587138 -1.070703 2.379055 0.996604 3.605609 10.412854 0.461547 1.388612 -0.685195 -0.016324 -0.018430 0.019198 0.031221 0.005771 -0.004411 -0.000029 -0.005789 0.018155 -0.010355 0.002316 0.008039 1.618024 1.542550 0.253453 -0.186020 1.633398 -0.188730 1.678124 -0.000289 6 H 3.222744 12.945417 0.826129 0.115755 0.925038 0.64615986E+01 0.61083072E+02 1.661582 1.556859 -1.107751 2.368652 0.996297 3.585979 10.366547 0.460612 1.406663 -0.681640 -0.005262 -0.002201 -0.045812 0.046166 0.005032 0.003427 0.002655 -0.003944 0.027123 -0.010027 -0.000809 0.010836 1.729152 1.372535 0.051774 -0.081995 1.374286 0.063345 2.440636 0.000188 7 H 2.355735 10.720314 1.085306 0.102165 0.993815 0.74552369E+01 0.72184991E+02 1.666965 1.608963 -0.844221 2.461695 0.997994 3.613437 10.171989 0.485801 1.302153 -0.703174 0.013227 -0.011138 -0.017050 0.024284 0.003181 -0.004276 -0.002402 -0.010290 0.003511 -0.008067 0.000445 0.007621 1.690467 1.614411 -0.125801 -0.413752 1.507362 0.238807 1.949629 -0.000050 8 H 0.985118 11.229269 1.640476 0.116222 0.957023 0.70815573E+01 0.68064561E+02 1.659702 1.593727 -0.904185 2.435783 0.997510 3.647333 10.415282 0.473787 1.345025 -0.693674 -0.026834 0.003465 -0.000777 0.027068 0.002778 0.000291 -0.004039 0.000116 -0.010170 -0.005990 0.000581 0.005409 1.693864 2.225626 -0.278732 0.234804 1.470312 -0.063513 1.385653 -0.000028 9 H 1.222088 9.939354 3.473863 0.135897 0.974759 0.72730089E+01 0.69692858E+02 1.620977 1.570856 -0.956159 2.422484 0.998464 3.432791 9.482383 0.502391 1.272301 -0.710240 -0.008667 0.015261 0.005206 0.018306 -0.003857 -0.003349 0.001396 -0.005455 -0.001701 -0.005680 -0.000555 0.006236 1.622077 1.635865 -0.067172 -0.408657 1.377026 0.126909 1.853340 -0.000045 10 H 1.342220 9.061651 2.180921 0.141967 1.019530 0.73470566E+01 0.69790010E+02 1.609762 1.531777 -0.826556 2.485793 0.999617 3.203386 8.491724 0.538415 1.197592 -0.729238 -0.006641 -0.003158 -0.014479 0.016239 0.003308 0.004300 -0.002153 -0.003924 0.009708 -0.007594 0.002211 0.005383 1.635979 1.473653 0.284866 0.186658 1.900924 0.410295 1.533359 -0.000003 11 H 2.631466 9.465451 2.976125 0.137314 1.040931 0.79796253E+01 0.77786360E+02 1.663645 1.623145 -0.841182 2.476778 0.999448 3.353957 9.162034 0.507483 1.238122 -0.719419 0.015734 0.005602 -0.002421 0.016876 0.000577 0.000071 -0.004125 0.004299 -0.007219 -0.005885 0.002358 0.003527 1.658312 2.076079 -0.267172 0.222464 1.479421 -0.052467 1.419435 -0.000050 12 H 1.546245 2.910721 1.613970 0.099152 1.074675 0.73990780E+01 0.72497507E+02 1.840063 1.665074 -1.290955 2.261902 0.994186 3.898784 11.548650 0.444877 1.405144 -0.680483 0.016967 -0.031934 0.028743 0.046193 0.002116 0.007754 -0.008446 -0.000035 0.009698 -0.012228 0.000491 0.011737 1.944491 1.607302 -0.254827 0.224633 2.336663 -0.656469 1.889509 0.000061 13 H 2.863489 4.712395 1.189861 0.132546 1.057599 0.78093970E+01 0.75885377E+02 1.693218 1.620252 -0.879851 2.474807 0.999102 3.315830 9.109095 0.500019 1.260605 -0.714607 0.030529 -0.000517 0.014934 0.033990 0.003487 0.008404 -0.006740 0.009478 -0.014090 -0.014020 0.002561 0.011460 1.702716 2.024683 0.143716 0.224028 1.605236 -0.028425 1.478229 0.000152 14 H -0.076483 6.190189 13.690762 0.122826 1.106017 0.80699296E+01 0.78253943E+02 1.676146 1.594429 -0.887840 2.460906 0.999105 3.242843 8.605279 0.534685 1.181331 -0.733814 -0.011692 0.023256 -0.021595 0.033822 0.005890 0.010186 -0.012337 0.001274 -0.016082 -0.020330 0.008549 0.011782 1.688567 1.597688 -0.208315 0.201065 1.902242 -0.288846 1.565770 0.000268 15 H 6.990108 4.331029 14.139905 0.090193 1.071516 0.74165542E+01 0.71473550E+02 1.734336 1.592807 -0.829823 2.479651 0.999069 3.486313 9.682880 0.495459 1.282789 -0.708218 -0.039949 -0.004261 -0.020364 0.045042 0.003563 0.011186 -0.009564 0.012816 -0.020874 -0.018972 0.003426 0.015546 1.798979 2.380865 0.159179 0.448236 1.479221 0.075367 1.536850 0.000104 16 H 1.950678 7.537589 13.955830 0.113679 1.057462 0.79133941E+01 0.76740835E+02 1.658871 1.600196 -0.875704 2.463991 0.999056 3.319669 8.953304 0.520508 1.213431 -0.725306 -0.010772 0.024744 -0.020234 0.033730 0.001268 0.007313 -0.007836 -0.001814 -0.012277 -0.012647 0.003176 0.009472 1.677116 1.581990 -0.016660 0.120994 1.976763 -0.236474 1.472597 -0.000158 17 H -0.350778 2.261557 11.810252 0.120570 0.902979 0.68026734E+01 0.65011266E+02 1.619133 1.587140 -1.070709 2.379053 0.996604 3.605614 10.412882 0.461546 1.388615 -0.685194 0.016323 0.018430 0.019200 0.031221 0.005771 0.004411 0.000029 -0.005790 0.018158 -0.010356 0.002316 0.008040 1.618027 1.542552 0.253454 0.186021 1.633400 0.188731 1.678127 -0.000289 18 H 6.812142 1.075396 8.189129 0.115756 0.925022 0.64614631E+01 0.61081435E+02 1.661560 1.556841 -1.107717 2.368669 0.996298 3.585939 10.366381 0.460616 1.406660 -0.681640 0.005262 0.002201 -0.045812 0.046166 0.005033 -0.003427 -0.002655 -0.003943 0.027124 -0.010027 -0.000809 0.010836 1.729127 1.372520 0.051773 0.081993 1.374272 -0.063342 2.440589 0.000188 19 H 7.679151 3.300499 8.448306 0.102162 0.993827 0.74553536E+01 0.72186388E+02 1.666976 1.608974 -0.844230 2.461688 0.997994 3.613465 10.172079 0.485801 1.302150 -0.703174 -0.013227 0.011138 -0.017049 0.024284 0.003181 0.004276 0.002402 -0.010290 0.003510 -0.008066 0.000446 0.007621 1.690479 1.614421 -0.125802 0.413756 1.507372 -0.238810 1.949644 -0.000050 20 H 0.762768 2.791544 9.003476 0.116219 0.957025 0.70815723E+01 0.68064704E+02 1.659701 1.593726 -0.904171 2.435789 0.997510 3.647333 10.415263 0.473789 1.345020 -0.693675 0.026835 -0.003465 -0.000776 0.027069 0.002778 -0.000291 0.004038 0.000117 -0.010171 -0.005990 0.000581 0.005409 1.693863 2.225624 -0.278732 -0.234803 1.470311 0.063513 1.385652 -0.000028 21 H 0.525798 4.081459 10.836863 0.135899 0.974751 0.72729249E+01 0.69691859E+02 1.620968 1.570848 -0.956151 2.422490 0.998464 3.432772 9.482321 0.502392 1.272303 -0.710240 0.008666 -0.015261 0.005207 0.018306 -0.003857 0.003350 -0.001396 -0.005455 -0.001699 -0.005680 -0.000555 0.006235 1.622069 1.635857 -0.067171 0.408654 1.377019 -0.126909 1.853330 -0.000044 22 H 0.405666 4.959162 9.543921 0.141965 1.019539 0.73471374E+01 0.69790965E+02 1.609770 1.531784 -0.826563 2.485788 0.999617 3.203402 8.491776 0.538414 1.197591 -0.729239 0.006641 0.003158 -0.014478 0.016239 0.003308 -0.004300 0.002153 -0.003925 0.009709 -0.007595 0.002212 0.005383 1.635988 1.473661 0.284869 -0.186659 1.900936 -0.410298 1.533366 -0.000003 23 H 7.403420 4.555362 10.339125 0.137315 1.040929 0.79796099E+01 0.77786186E+02 1.663645 1.623145 -0.841180 2.476780 0.999448 3.353954 9.162030 0.507483 1.238124 -0.719419 -0.015734 -0.005602 -0.002420 0.016876 0.000577 -0.000071 0.004125 0.004298 -0.007218 -0.005885 0.002358 0.003527 1.658311 2.076078 -0.267171 -0.222465 1.479420 0.052467 1.419435 -0.000051 24 H 0.201641 11.110092 8.976970 0.099155 1.074654 0.73989007E+01 0.72495314E+02 1.840038 1.665054 -1.290939 2.261913 0.994186 3.898730 11.548442 0.444880 1.405144 -0.680483 -0.016967 0.031934 0.028745 0.046194 0.002116 -0.007753 0.008445 -0.000036 0.009698 -0.012227 0.000491 0.011737 1.944464 1.607281 -0.254822 -0.224628 2.336628 0.656455 1.889483 0.000062 25 H -1.115603 9.308418 8.552861 0.132546 1.057598 0.78093744E+01 0.75885021E+02 1.693209 1.620244 -0.879851 2.474807 0.999102 3.315818 9.109022 0.500024 1.260595 -0.714609 -0.030528 0.000517 0.014934 0.033989 0.003487 -0.008404 0.006740 0.009479 -0.014091 -0.014020 0.002561 0.011460 1.702707 2.024671 0.143715 -0.224027 1.605227 0.028425 1.478222 0.000152 26 H 1.824369 7.830624 6.327762 0.122825 1.106031 0.80700536E+01 0.78255456E+02 1.676160 1.594441 -0.887856 2.460897 0.999105 3.242864 8.605355 0.534683 1.181332 -0.733814 0.011691 -0.023257 -0.021594 0.033822 0.005891 -0.010186 0.012338 0.001273 -0.016082 -0.020331 0.008549 0.011782 1.688581 1.597702 -0.208319 -0.201069 1.902258 0.288850 1.565783 0.000268 27 H 3.044778 9.689784 6.776905 0.090196 1.071471 0.74161536E+01 0.71468485E+02 1.734266 1.592748 -0.829752 2.479686 0.999070 3.486192 9.682356 0.495477 1.282764 -0.708224 0.039950 0.004260 -0.020362 0.045042 0.003564 -0.011185 0.009566 0.012815 -0.020873 -0.018973 0.003429 0.015544 1.798904 2.380755 0.159169 -0.448208 1.479165 -0.075363 1.536791 0.000105 28 H -0.202792 6.483224 6.592830 0.113677 1.057474 0.79135130E+01 0.76742257E+02 1.658881 1.600206 -0.875715 2.463983 0.999056 3.319693 8.953377 0.520508 1.213427 -0.725307 0.010771 -0.024744 -0.020234 0.033730 0.001269 -0.007313 0.007836 -0.001814 -0.012278 -0.012648 0.003176 0.009472 1.677127 1.581999 -0.016660 -0.120995 1.976776 0.236476 1.472605 -0.000158 29 H 3.792722 2.261557 10.278748 0.120570 0.902974 0.68026226E+01 0.65010630E+02 1.619125 1.587132 -1.070693 2.379061 0.996604 3.605596 10.412803 0.461548 1.388612 -0.685195 0.016324 0.018430 -0.019199 0.031221 0.005771 -0.004411 -0.000029 -0.005789 0.018156 -0.010355 0.002316 0.008039 1.618018 1.542544 0.253452 -0.186019 1.633392 -0.188729 1.678118 -0.000289 30 H 2.668642 1.075396 13.899871 0.115754 0.925038 0.64615955E+01 0.61083022E+02 1.661580 1.556858 -1.107743 2.368655 0.996297 3.585976 10.366529 0.460613 1.406661 -0.681640 0.005262 0.002201 0.045812 0.046166 0.005032 0.003427 0.002655 -0.003944 0.027123 -0.010027 -0.000809 0.010836 1.729150 1.372533 0.051774 -0.081995 1.374284 0.063345 2.440633 0.000188 31 H 3.535651 3.300499 13.640694 0.102164 0.993821 0.74553006E+01 0.72185763E+02 1.666972 1.608970 -0.844225 2.461692 0.997994 3.613453 10.172045 0.485800 1.302152 -0.703174 -0.013227 0.011137 0.017049 0.024283 0.003181 -0.004277 -0.002402 -0.010290 0.003510 -0.008067 0.000446 0.007621 1.690475 1.614418 -0.125802 -0.413755 1.507368 0.238809 1.949638 -0.000050 32 H 4.906268 2.791544 13.085524 0.116222 0.957025 0.70815746E+01 0.68064785E+02 1.659706 1.593730 -0.904189 2.435782 0.997510 3.647341 10.415317 0.473786 1.345027 -0.693674 0.026835 -0.003465 0.000777 0.027069 0.002778 0.000291 -0.004039 0.000116 -0.010172 -0.005990 0.000581 0.005409 1.693867 2.225632 -0.278734 0.234805 1.470315 -0.063513 1.385656 -0.000028 33 H 4.669298 4.081459 11.252137 0.135897 0.974757 0.72729907E+01 0.69692642E+02 1.620975 1.570855 -0.956159 2.422485 0.998464 3.432787 9.482371 0.502391 1.272302 -0.710240 0.008667 -0.015261 -0.005206 0.018307 -0.003857 -0.003349 0.001396 -0.005455 -0.001700 -0.005680 -0.000555 0.006236 1.622076 1.635864 -0.067172 -0.408657 1.377025 0.126909 1.853339 -0.000044 34 H 4.549166 4.959162 12.545079 0.141966 1.019533 0.73470865E+01 0.69790356E+02 1.609764 1.531779 -0.826557 2.485791 0.999617 3.203392 8.491740 0.538415 1.197590 -0.729239 0.006641 0.003158 0.014479 0.016239 0.003308 0.004300 -0.002153 -0.003924 0.009708 -0.007594 0.002211 0.005383 1.635981 1.473655 0.284866 0.186658 1.900927 0.410295 1.533361 -0.000003 35 H 3.259920 4.555362 11.749875 0.137314 1.040932 0.79796345E+01 0.77786457E+02 1.663645 1.623145 -0.841186 2.476776 0.999448 3.353959 9.162034 0.507484 1.238120 -0.719420 -0.015734 -0.005602 0.002420 0.016876 0.000577 0.000071 -0.004125 0.004299 -0.007219 -0.005884 0.002357 0.003527 1.658311 2.076079 -0.267172 0.222465 1.479420 -0.052467 1.419434 -0.000050 36 H 4.345141 11.110092 13.112030 0.099153 1.074674 0.73990655E+01 0.72497354E+02 1.840061 1.665073 -1.290958 2.261902 0.994186 3.898779 11.548633 0.444877 1.405144 -0.680483 -0.016967 0.031934 -0.028743 0.046193 0.002116 0.007754 -0.008446 -0.000035 0.009697 -0.012228 0.000491 0.011737 1.944490 1.607300 -0.254827 0.224633 2.336661 -0.656468 1.889507 0.000062 37 H 3.027897 9.308418 13.536139 0.132547 1.057596 0.78093651E+01 0.75884967E+02 1.693213 1.620247 -0.879850 2.474808 0.999102 3.315821 9.109055 0.500021 1.260602 -0.714608 -0.030529 0.000517 -0.014934 0.033990 0.003487 0.008404 -0.006740 0.009478 -0.014091 -0.014020 0.002561 0.011460 1.702711 2.024676 0.143716 0.224027 1.605231 -0.028425 1.478225 0.000152 38 H 5.967869 7.830624 1.035238 0.122825 1.106024 0.80699887E+01 0.78254675E+02 1.676153 1.594435 -0.887845 2.460903 0.999105 3.242855 8.605325 0.534683 1.181333 -0.733814 0.011692 -0.023256 0.021595 0.033822 0.005890 0.010186 -0.012337 0.001274 -0.016082 -0.020331 0.008549 0.011782 1.688574 1.597695 -0.208317 0.201067 1.902251 -0.288848 1.565777 0.000268 39 H -1.098722 9.689784 0.586095 0.090193 1.071508 0.74164800E+01 0.71472592E+02 1.734321 1.592794 -0.829810 2.479657 0.999069 3.486289 9.682768 0.495463 1.282782 -0.708219 0.039949 0.004261 0.020364 0.045042 0.003563 0.011186 -0.009565 0.012816 -0.020874 -0.018972 0.003426 0.015546 1.798963 2.380841 0.159177 0.448230 1.479209 0.075366 1.536837 0.000104 40 H 3.940708 6.483224 0.770170 0.113677 1.057474 0.79135071E+01 0.76742213E+02 1.658884 1.600208 -0.875712 2.463986 0.999056 3.319688 8.953375 0.520506 1.213431 -0.725306 0.010772 -0.024744 0.020234 0.033730 0.001268 0.007313 -0.007836 -0.001814 -0.012278 -0.012648 0.003176 0.009472 1.677130 1.582001 -0.016661 0.120996 1.976781 -0.236479 1.472608 -0.000158 41 H -2.044836 11.759256 2.915748 0.120570 0.902979 0.68026705E+01 0.65011237E+02 1.619134 1.587140 -1.070712 2.379052 0.996604 3.605613 10.412882 0.461546 1.388616 -0.685194 -0.016323 -0.018430 -0.019200 0.031221 0.005771 0.004411 0.000029 -0.005790 0.018157 -0.010356 0.002316 0.008040 1.618027 1.542552 0.253454 0.186021 1.633401 0.188732 1.678128 -0.000289 42 H -0.920756 12.945417 6.536871 0.115757 0.925021 0.64614554E+01 0.61081355E+02 1.661560 1.556841 -1.107725 2.368665 0.996298 3.585938 10.366384 0.460615 1.406661 -0.681640 -0.005263 -0.002201 0.045813 0.046166 0.005032 -0.003427 -0.002655 -0.003944 0.027124 -0.010028 -0.000809 0.010837 1.729128 1.372520 0.051773 0.081993 1.374271 -0.063342 2.440592 0.000188 43 H -1.787765 10.720314 6.277694 0.102163 0.993821 0.74552921E+01 0.72185631E+02 1.666968 1.608967 -0.844226 2.461691 0.997994 3.613448 10.172014 0.485802 1.302149 -0.703175 0.013227 -0.011138 0.017050 0.024284 0.003181 0.004276 0.002402 -0.010290 0.003511 -0.008066 0.000445 0.007621 1.690471 1.614413 -0.125801 0.413753 1.507365 -0.238808 1.949634 -0.000051 44 H 5.128618 11.229269 5.722524 0.116219 0.957023 0.70815530E+01 0.68064426E+02 1.659695 1.593720 -0.904159 2.435793 0.997510 3.647319 10.415193 0.473792 1.345015 -0.693676 -0.026834 0.003464 0.000777 0.027068 0.002778 -0.000291 0.004038 0.000117 -0.010166 -0.005989 0.000581 0.005408 1.693855 2.225613 -0.278731 -0.234802 1.470306 0.063512 1.385648 -0.000028 45 H 5.365588 9.939354 3.889137 0.135899 0.974751 0.72729323E+01 0.69691950E+02 1.620969 1.570849 -0.956151 2.422489 0.998464 3.432774 9.482329 0.502392 1.272303 -0.710240 -0.008666 0.015261 -0.005207 0.018306 -0.003857 0.003350 -0.001396 -0.005455 -0.001699 -0.005681 -0.000555 0.006236 1.622070 1.635858 -0.067171 0.408655 1.377020 -0.126909 1.853332 -0.000045 46 H 5.485720 9.061651 5.182079 0.141966 1.019538 0.73471277E+01 0.69790855E+02 1.609770 1.531784 -0.826565 2.485788 0.999617 3.203399 8.491769 0.538414 1.197591 -0.729238 -0.006640 -0.003158 0.014478 0.016239 0.003308 -0.004300 0.002153 -0.003925 0.009709 -0.007595 0.002212 0.005383 1.635987 1.473660 0.284868 -0.186659 1.900935 -0.410298 1.533366 -0.000003 47 H -1.512034 9.465451 4.386875 0.137316 1.040927 0.79795842E+01 0.77785882E+02 1.663643 1.623143 -0.841176 2.476783 0.999448 3.353950 9.162019 0.507483 1.238125 -0.719419 0.015734 0.005602 0.002420 0.016875 0.000577 -0.000071 0.004125 0.004298 -0.007219 -0.005884 0.002358 0.003527 1.658309 2.076075 -0.267171 -0.222464 1.479419 0.052467 1.419433 -0.000050 48 H 5.689745 2.910721 5.749030 0.099153 1.074656 0.73989145E+01 0.72495475E+02 1.840039 1.665055 -1.290932 2.261916 0.994186 3.898735 11.548455 0.444880 1.405143 -0.680483 0.016967 -0.031934 -0.028744 0.046194 0.002116 -0.007753 0.008446 -0.000036 0.009698 -0.012228 0.000491 0.011737 1.944465 1.607282 -0.254822 -0.224629 2.336629 0.656456 1.889484 0.000062 49 H 7.006989 4.712395 6.173139 0.132546 1.057601 0.78094087E+01 0.75885481E+02 1.693216 1.620250 -0.879850 2.474807 0.999102 3.315829 9.109077 0.500021 1.260600 -0.714608 0.030528 -0.000516 -0.014934 0.033989 0.003487 -0.008404 0.006740 0.009479 -0.014091 -0.014020 0.002561 0.011460 1.702714 2.024681 0.143716 -0.224028 1.605234 0.028425 1.478228 0.000152 50 H 4.067017 6.190189 8.398238 0.122825 1.106030 0.80700399E+01 0.78255275E+02 1.676157 1.594439 -0.887855 2.460898 0.999105 3.242861 8.605339 0.534684 1.181330 -0.733815 -0.011692 0.023257 0.021595 0.033822 0.005891 -0.010186 0.012338 0.001274 -0.016081 -0.020331 0.008548 0.011782 1.688578 1.597699 -0.208318 -0.201068 1.902255 0.288850 1.565781 0.000268 51 H 2.846608 4.331029 7.949095 0.090195 1.071493 0.74163482E+01 0.71470958E+02 1.734301 1.592778 -0.829786 2.479670 0.999069 3.486252 9.682620 0.495467 1.282778 -0.708220 -0.039949 -0.004260 0.020364 0.045042 0.003563 -0.011186 0.009565 0.012816 -0.020874 -0.018972 0.003427 0.015545 1.798941 2.380810 0.159174 -0.448222 1.479193 -0.075365 1.536821 0.000105 52 H 6.094178 7.537589 8.133170 0.113676 1.057481 0.79135642E+01 0.76742840E+02 1.658884 1.600208 -0.875721 2.463979 0.999056 3.319697 8.953379 0.520509 1.213423 -0.725308 -0.010771 0.024744 0.020234 0.033730 0.001269 -0.007313 0.007837 -0.001814 -0.012278 -0.012648 0.003176 0.009472 1.677130 1.582001 -0.016662 -0.120996 1.976781 0.236479 1.472608 -0.000158 53 C 7.178756 1.374180 4.076304 0.555428 22.206613 0.26769238E+03 0.56801269E+04 7.403416 5.921747 -0.320423 1.947337 0.998477 23.559118 68.396795 0.587610 0.491241 -1.002216 0.041383 0.066336 0.011263 0.078993 -0.071305 -0.041105 0.020148 0.053409 -0.171589 -0.070879 -0.045670 0.116549 8.202977 6.503558 2.106573 0.319801 6.925474 -0.361317 11.179900 -0.000277 54 C 6.291308 0.258123 3.596973 0.065410 32.161503 0.43589188E+03 0.10324216E+05 9.156228 7.280913 -0.323055 1.904176 0.998830 28.015591 82.648736 0.567027 0.456062 -1.033258 -0.038372 -0.035922 -0.051600 0.073657 -0.053486 0.008588 0.008132 0.016248 -0.057870 -0.049099 -0.014663 0.063762 10.388557 9.399052 3.922454 -1.178400 8.716866 0.339523 13.049753 -0.001253 55 C 3.195814 13.437687 4.447988 -0.050669 36.182702 0.47559689E+03 0.11433526E+05 9.681060 7.422338 -0.259671 1.922350 0.998307 28.342153 82.355805 0.586531 0.434384 -1.053170 -0.014995 -0.015621 -0.031142 0.037930 -0.039142 0.021676 -0.015918 0.007355 -0.105439 -0.042708 -0.021393 0.064101 11.447326 8.427784 2.625887 -2.167570 8.696663 1.226976 17.217532 0.003856 56 C 2.553699 12.350514 3.890904 -0.155780 30.041924 0.45583868E+03 0.10898936E+05 8.514768 7.234809 0.010338 1.982975 0.997979 29.922291 88.182979 0.594920 0.430600 -1.050049 -0.001614 0.024655 0.010839 0.026981 -0.013161 0.004331 -0.010345 0.011017 -0.108449 -0.038300 0.004685 0.033615 9.164379 6.878841 2.486662 0.445788 8.459045 2.357278 12.155251 -0.004681 57 C 2.567920 12.116927 2.535081 0.118925 28.819216 0.39049292E+03 0.89012739E+04 8.279538 6.680504 0.138751 2.078227 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2.699276 -0.447146 24.280558 0.40442705E+03 0.93687043E+04 7.083112 6.488714 0.312991 2.053209 0.999105 31.662103 91.336187 0.677265 0.390399 -1.077933 0.008139 0.098155 -0.066826 0.119022 -0.000066 0.000875 -0.015101 -0.031717 -0.023721 -0.014755 -0.011699 0.026454 7.162936 6.409998 0.357782 -0.186942 8.682532 -0.168472 6.396278 0.000074 61 C 3.026123 13.674219 5.928688 0.642787 21.325365 0.24018315E+03 0.49745687E+04 7.319615 5.662053 -0.322130 1.958642 0.998961 22.607864 65.465305 0.590822 0.500537 -0.994631 0.003619 0.004521 0.064185 0.064446 0.070582 0.022251 0.011249 0.073860 -0.144276 -0.056422 -0.051252 0.107674 8.460454 5.623609 -1.991070 -0.858536 7.480857 0.212739 12.276896 0.007234 62 C 1.209753 3.585122 1.069108 0.126946 26.967631 0.32786065E+03 0.72510959E+04 8.145438 6.254614 -0.122688 1.993325 0.998684 25.850261 74.336704 0.618940 0.447448 -1.035429 -0.041834 0.010896 -0.026308 0.050606 -0.029700 -0.015402 0.026883 -0.001867 0.107252 -0.048435 -0.008063 0.056497 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0.012385 131 O 1.014757 13.325661 8.409577 -0.547571 40.632518 0.68252111E+03 0.17506272E+05 9.556471 8.299061 -0.268037 1.954603 0.995407 28.877690 79.742542 0.631038 0.378419 -1.118295 -0.023289 0.003289 -0.003635 0.023800 -0.000262 0.000241 0.009883 0.007567 -0.205537 -0.069490 0.031441 0.038049 10.361738 10.115544 -3.941253 -1.588180 11.523122 2.417339 9.446547 0.042853 132 O 2.488552 1.290335 8.060571 -0.553737 38.175937 0.58918573E+03 0.14488291E+05 8.998531 7.531695 0.266087 2.140262 0.995070 27.704737 73.596986 0.689885 0.361048 -1.137641 0.004605 -0.043194 -0.008252 0.044215 0.020816 0.028111 -0.037781 0.046458 -0.055866 -0.066352 0.020981 0.045370 10.097783 7.001676 -1.426053 0.203733 8.703828 -3.666821 14.587846 0.043216 133 O 3.417672 2.215849 4.159948 -0.576782 38.039142 0.60110346E+03 0.14923164E+05 9.045319 7.665296 0.176836 2.076389 0.998394 29.198617 79.101501 0.673061 0.366556 -1.128207 0.012548 -0.025529 -0.043711 0.052152 -0.025557 0.053731 0.034813 0.021824 0.086788 -0.077098 0.006289 0.070810 9.948207 7.305443 1.923895 2.729244 8.913661 3.348689 13.625517 0.050731 134 O 3.358817 1.391425 2.097866 -0.528158 32.627634 0.51684425E+03 0.12287069E+05 8.052829 7.041981 0.671660 2.272294 0.996715 27.150066 70.673794 0.716071 0.359800 -1.139815 -0.014384 0.000392 0.028764 0.032162 -0.105013 0.020390 0.012193 0.070100 0.158519 -0.139605 0.052554 0.087052 8.812087 7.256822 -0.220016 -1.254242 5.574357 -0.856213 13.605083 0.012384 135 O 0.733129 0.695152 1.046577 -0.547578 40.633407 0.68254021E+03 0.17506908E+05 9.556673 8.299230 -0.268202 1.954550 0.995406 28.878014 79.744136 0.631025 0.378424 -1.118290 0.023295 -0.003290 -0.003634 0.023805 -0.000256 -0.000231 -0.009872 0.007575 -0.205592 -0.069506 0.031445 0.038061 10.361965 10.115745 -3.941345 1.588229 11.523373 -2.417405 9.446777 0.042850 136 O -0.740666 12.730478 0.697571 -0.553717 38.175492 0.58917728E+03 0.14488024E+05 8.998432 7.531617 0.266147 2.140282 0.995070 27.704612 73.596374 0.689892 0.361045 -1.137644 -0.004604 0.043198 -0.008260 0.044221 0.020813 -0.028116 0.037780 0.046473 -0.055854 -0.066352 0.020975 0.045378 10.097661 7.001598 -1.426045 -0.203740 8.703760 3.666779 14.587624 0.043213 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.987142 The total net atomic charge of the unit cell is -0.000003 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= 16508 The rms potential error without charges in kcal/mol is= 5.99516 The rms potential error with partial charges in kcal/mol is= 0.50062 The RRMSE value at monopole order= 0.08350 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48939 The RRMSE value at monopole order with cloud penetration is= 0.08163 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25234 The RRMSE value at dipole order= 0.04209 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22911 The RRMSE value at dipole order with cloud penetration= 0.03822 ****************************************************** 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.