212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.152300 0.000000 0.000000 }, { 0.000000 18.051000 0.000000 }, { 0.000000 0.000000 21.291200 }] Cd 3.948811 14.114618 20.504703 1.066903 Cd 0.127339 3.936382 9.859103 1.066903 Cd 4.203489 5.089118 11.432097 1.066903 Cd 8.024961 12.961882 0.786497 1.066903 H 2.725314 10.742150 12.340380 0.103282 H 6.154171 13.944397 11.757001 0.115015 H 4.264468 8.969542 9.093472 0.115986 H 4.077780 9.041746 17.699375 0.113581 H 4.947631 5.287138 16.645460 0.100880 H 0.603270 10.429868 11.512152 0.099315 H 4.233489 6.835914 18.212492 0.102761 H 2.126120 8.644624 8.299310 0.108694 H 5.735958 11.063458 17.505625 0.109506 H 5.739219 12.319807 16.562424 0.108218 H 5.415573 5.940584 14.499307 0.116912 H 1.451925 12.186230 14.269362 0.107270 H 0.193210 14.503978 11.286465 0.090729 H 7.424300 11.610403 14.761189 0.113149 H 7.233536 8.070602 11.682481 0.106403 H 7.467507 7.330511 13.047247 0.135344 H 1.917421 13.666412 12.570324 0.099439 H 0.293483 9.323341 9.502263 0.099954 H 1.350836 7.308850 1.694780 0.103282 H 6.074279 4.106602 1.111401 0.115015 H 7.963982 9.081458 19.739072 0.115987 H -0.001630 9.009254 7.053775 0.113581 H 7.280819 12.763862 5.999860 0.100880 H 3.472880 7.621132 0.866552 0.099315 H 7.994961 11.215086 7.566892 0.102761 H 1.950030 9.406376 18.944910 0.108694 H 6.492492 6.987542 6.860025 0.109507 H 6.489231 5.731192 5.916824 0.108218 H 6.812877 12.110416 3.853707 0.116912 H 2.624225 5.864770 3.623762 0.107270 H 3.882940 3.547021 0.640865 0.090729 H 4.804150 6.440597 4.115589 0.113149 H 4.994914 9.980398 1.036881 0.106403 H 4.760943 10.720489 2.401647 0.135344 H 2.158729 4.384588 1.924724 0.099438 H 3.782667 8.727658 20.147863 0.099954 H 5.426986 1.716650 19.596420 0.103282 H 1.998129 4.918897 20.179799 0.115015 H 3.887832 17.995042 1.552128 0.115986 H 4.074520 0.016246 14.237425 0.113581 H 3.204669 14.312638 15.291340 0.100879 H 7.549030 1.404368 20.424648 0.099315 H 3.918811 15.861414 13.724308 0.102760 H 6.026180 17.670124 2.346290 0.108694 H 2.416342 2.037958 14.431175 0.109507 H 2.413081 3.294307 15.374376 0.108218 H 2.736727 14.966084 17.437493 0.116912 H 6.700375 3.160730 17.667438 0.107269 H 7.959090 5.478478 20.650335 0.090729 H 0.728000 2.584903 17.175611 0.113149 H 0.918764 17.096102 20.254319 0.106403 H 0.684793 16.356011 18.889553 0.135344 H 6.234879 4.640912 19.366476 0.099438 H 7.858817 0.297841 1.143337 0.099954 H 6.801464 16.334350 8.950820 0.103282 H 2.078021 13.132102 9.534199 0.115015 H 0.188318 0.055958 12.197728 0.115987 H 0.001630 -0.016246 3.591825 0.113581 H 0.871481 3.738362 4.645740 0.100879 H 4.679420 16.646632 9.779048 0.099315 H 0.157339 2.189586 3.078708 0.102760 H 6.202270 0.380876 12.991890 0.108694 H 1.659808 16.013042 3.785575 0.109507 H 1.663069 14.756692 4.728776 0.108218 H 1.339423 3.084916 6.791893 0.116912 H 5.528075 14.890270 7.021838 0.107269 H 4.269360 12.572521 10.004735 0.090729 H 3.348150 15.466097 6.530011 0.113149 H 3.157386 0.954898 9.608719 0.106403 H 3.391357 1.694989 8.243953 0.135344 H 5.993571 13.410088 8.720876 0.099438 H 4.369633 17.753158 11.788937 0.099954 C 2.609551 10.318854 11.520668 -0.157116 C 5.297365 8.373498 13.440283 0.153928 C 5.206059 9.696275 13.097708 -0.067746 C 5.057687 7.931970 14.766512 0.000399 C 4.906054 10.672654 14.105207 -0.075200 C 6.844671 13.590598 12.270119 -0.155915 C 3.532392 9.258358 9.587853 -0.162813 C 4.350883 8.435232 17.050206 -0.133341 C 3.715003 9.893031 10.811884 0.083927 C 6.562602 12.725955 13.314452 0.073058 C 4.866108 6.182467 16.404870 -0.070077 C 4.603604 10.264340 15.372672 0.153592 C 4.664746 8.890298 15.739945 0.002608 C 1.337792 10.124806 11.030332 -0.073689 C 4.448710 7.121119 17.354244 -0.080607 C 2.249220 9.067017 9.119021 -0.066419 C 4.568549 12.587684 18.223138 0.631677 C 5.179156 11.758421 17.119828 -0.147678 C 5.154699 6.572189 15.130165 -0.120952 C 0.756533 12.547250 13.769019 -0.068061 C 0.005707 13.928152 11.993333 -0.070053 C 7.603650 12.198505 14.062838 -0.160814 C 6.966140 7.306503 12.216891 -0.157576 C 1.038603 13.420918 12.749171 -0.101768 C 1.150290 9.478580 9.828018 -0.101488 C 7.293863 6.040587 11.472976 0.634970 C 1.466599 7.732146 0.875068 -0.157116 C 6.931085 9.677502 2.794683 0.153928 C 7.022391 8.354725 2.452108 -0.067746 C 7.170763 10.119030 4.120912 0.000399 C 7.322396 7.378346 3.459607 -0.075200 C 5.383779 4.460402 1.624519 -0.155915 C 0.543758 8.792642 20.233453 -0.162814 C 7.877567 9.615768 6.404606 -0.133341 C 0.361147 8.157969 0.166284 0.083927 C 5.665849 5.325045 2.668852 0.073058 C 7.362342 11.868532 5.759270 -0.070077 C 7.624846 7.786660 4.727072 0.153592 C 7.563704 9.160702 5.094345 0.002608 C 2.738358 7.926194 0.384732 -0.073689 C 7.779740 10.929880 6.708644 -0.080607 C 1.826930 8.983983 19.764621 -0.066419 C 7.659901 5.463316 7.577538 0.631677 C 7.049294 6.292579 6.474228 -0.147678 C 7.073751 11.478811 4.484565 -0.120952 C 3.319617 5.503750 3.123419 -0.068061 C 4.070443 4.122848 1.347733 -0.070053 C 4.624800 5.852495 3.417238 -0.160814 C 5.262310 10.744497 1.571291 -0.157576 C 3.037547 4.630081 2.103571 -0.101768 C 2.925860 8.572420 20.473618 -0.101488 C 4.934587 12.010413 0.827376 0.634969 C 5.542749 1.293354 20.416132 -0.157116 C 2.854935 17.398998 18.496517 0.153928 C 2.946241 0.670775 18.839092 -0.067746 C 3.094613 16.957470 17.170288 0.000400 C 3.246246 1.647154 17.831593 -0.075200 C 1.307629 4.565098 19.666681 -0.155915 C 4.619908 0.232858 1.057747 -0.162813 C 3.801417 17.460732 14.886594 -0.133341 C 4.437297 0.867531 21.124916 0.083927 C 1.589699 3.700455 18.622348 0.073058 C 3.286192 15.207968 15.531930 -0.070077 C 3.548696 1.238840 16.564128 0.153592 C 3.487554 17.915798 16.196855 0.002608 C 6.814508 1.099306 20.906468 -0.073690 C 3.703590 16.146619 14.582556 -0.080607 C 5.903080 0.041517 1.526579 -0.066419 C 3.583751 3.562184 13.713662 0.631677 C 2.973144 2.732921 14.816972 -0.147678 C 2.997601 15.597689 16.806635 -0.120952 C 7.395767 3.521750 18.167781 -0.068061 C -0.005707 4.902652 19.943467 -0.070053 C 0.548650 3.173005 17.873962 -0.160814 C 1.186160 16.332003 19.719909 -0.157576 C 7.113697 4.395418 19.187629 -0.101768 C 7.002010 0.453080 0.817582 -0.101488 C 0.858437 15.066087 20.463824 0.634970 C 6.685701 16.757646 9.770532 -0.157116 C 1.221215 0.652002 7.850917 0.153928 C 1.129909 17.380225 8.193492 -0.067746 C 0.981537 1.093530 6.524688 0.000399 C 0.829904 16.403846 7.185993 -0.075200 C 2.768521 13.485902 9.021081 -0.155915 C 7.608542 17.818142 11.703347 -0.162814 C 0.274733 0.590268 4.240994 -0.133341 C 7.791153 17.183469 10.479316 0.083927 C 2.486451 14.350545 7.976748 0.073058 C 0.789958 2.843033 4.886330 -0.070077 C 0.527454 16.812160 5.918528 0.153592 C 0.588596 0.135202 5.551255 0.002608 C 5.413942 16.951694 10.260868 -0.073690 C 0.372560 1.904380 3.936956 -0.080607 C 6.325370 18.009483 12.172179 -0.066419 C 0.492399 14.488816 3.068062 0.631677 C 1.103006 15.318079 4.171372 -0.147678 C 1.078549 2.453311 6.161035 -0.120952 C 4.832683 14.529250 7.522181 -0.068061 C 4.081857 13.148348 9.297867 -0.070053 C 3.527500 14.877995 7.228362 -0.160814 C 2.889990 1.718997 9.074309 -0.157576 C 5.114753 13.655581 8.542029 -0.101768 C 5.226440 17.597920 11.463182 -0.101488 C 3.217713 2.984913 9.818224 0.634969 S 5.381007 10.172100 11.387172 -0.048717 S 4.856162 12.403384 13.705571 -0.027401 S 6.847443 7.878900 0.741572 -0.048717 S 7.372288 5.647616 3.059971 -0.027401 S 2.771293 1.146600 20.549628 -0.048717 S 3.296138 3.377884 18.231229 -0.027402 S 1.304857 16.904400 9.904028 -0.048717 S 0.780012 14.673116 7.585629 -0.027402 O 4.152782 11.163099 16.323963 -0.210395 O 5.576988 7.395314 12.503257 -0.242902 O 3.360378 12.703391 18.357911 -0.555271 O 5.389486 13.155930 18.986002 -0.607737 O 0.307342 5.955205 11.019899 -0.524906 O 6.450100 5.129733 11.350126 -0.558855 O 8.075668 6.887901 5.678363 -0.210395 O 6.651462 10.655686 1.857657 -0.242902 O 0.715772 5.347609 7.712311 -0.555272 O 6.838964 4.895070 8.340402 -0.607737 O 3.768808 12.095795 0.374299 -0.524906 O 5.778350 12.921267 0.704526 -0.558855 O 3.999518 2.137599 15.612837 -0.210395 O 2.575312 16.420814 19.433543 -0.242902 O 4.791922 3.677891 13.578889 -0.555271 O 2.762814 4.130430 12.950798 -0.607737 O 7.844958 14.980705 20.916901 -0.524906 O 1.702200 14.155233 20.586674 -0.558855 O 0.076632 15.913401 4.967237 -0.210395 O 1.500838 1.630186 8.787943 -0.242902 O 7.436528 14.373109 2.933289 -0.555271 O 1.313336 13.920570 2.305198 -0.607737 O 4.383492 3.070295 10.271301 -0.524906 O 2.373950 3.895767 9.941074 -0.558855 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 Cd 3.948811 14.114618 20.504703 1.066903 132.233883 0.35026146E+04 0.12625255E+06 19.875999 18.467693 0.889224 2.018390 0.999272 73.492691 192.273670 0.465365 0.365144 -1.208461 0.001014 0.033266 0.045136 0.056079 0.108724 -0.014633 0.074201 -0.064187 -0.060346 -0.133724 -0.007047 0.140771 21.295468 22.196749 -7.592137 0.846100 22.285716 -2.214038 19.403938 0.000003 2 Cd 0.127339 3.936382 9.859103 1.066903 132.233895 0.35026151E+04 0.12625257E+06 19.876001 18.467695 0.889223 2.018389 0.999272 73.492692 192.273679 0.465365 0.365144 -1.208461 -0.001014 -0.033266 0.045136 0.056079 0.108724 0.014633 -0.074201 -0.064187 -0.060346 -0.133724 -0.007047 0.140771 21.295469 22.196751 -7.592139 -0.846100 22.285717 2.214038 19.403939 0.000003 3 Cd 4.203489 5.089118 11.432097 1.066903 132.233890 0.35026149E+04 0.12625256E+06 19.876000 18.467694 0.889224 2.018389 0.999272 73.492692 192.273676 0.465365 0.365144 -1.208461 -0.001014 0.033266 -0.045136 0.056079 -0.108724 -0.014633 -0.074201 -0.064186 -0.060346 -0.133724 -0.007047 0.140771 21.295469 22.196751 7.592138 0.846099 22.285716 2.214038 19.403939 0.000003 4 Cd 8.024961 12.961882 0.786497 1.066903 132.233905 0.35026154E+04 0.12625258E+06 19.876002 18.467696 0.889223 2.018389 0.999272 73.492694 192.273687 0.465365 0.365144 -1.208461 0.001014 -0.033266 -0.045136 0.056079 -0.108724 0.014633 0.074201 -0.064186 -0.060346 -0.133724 -0.007047 0.140771 21.295471 22.196752 7.592139 -0.846100 22.285720 -2.214039 19.403941 0.000003 5 H 2.725314 10.742150 12.340380 0.103282 1.174564 0.89036578E+01 0.91076698E+02 1.918595 1.803407 -1.525473 2.145778 0.991546 4.083918 12.230337 0.437137 1.369778 -0.687051 0.000566 0.013449 0.031298 0.034070 -0.001986 -0.001787 0.007319 0.011644 0.035579 -0.013984 -0.000318 0.014302 1.967256 1.765889 0.019163 0.257567 1.755192 0.452390 2.380686 0.000000 6 H 6.154171 13.944397 11.757001 0.115015 1.020173 0.74185827E+01 0.72476665E+02 1.758505 1.657810 -1.193292 2.318156 0.994361 3.724502 10.888296 0.451283 1.389248 -0.684867 -0.024210 0.015919 -0.021802 0.036261 -0.001668 0.002040 -0.008851 0.015088 0.009176 -0.013751 0.004158 0.009593 1.803659 2.034378 -0.257387 0.398952 1.624431 -0.264983 1.752167 0.000001 7 H 4.264468 8.969542 9.093472 0.115986 1.086837 0.78581309E+01 0.76307213E+02 1.704349 1.607869 -0.994686 2.406249 0.998235 3.378887 9.211747 0.511266 1.233710 -0.720076 0.025521 -0.011306 -0.023571 0.036534 -0.002661 -0.003379 0.013570 0.012308 0.015900 -0.017058 0.001946 0.015112 1.735672 2.072627 -0.236650 -0.370510 1.460996 0.175832 1.673393 0.000003 8 H 4.077780 9.041746 17.699375 0.113581 1.004007 0.71189222E+01 0.68438930E+02 1.698639 1.590003 -1.162033 2.329677 0.995376 3.631318 10.333744 0.478414 1.331721 -0.696161 -0.013068 0.024029 0.029436 0.040182 -0.002689 -0.007260 0.010401 -0.016113 0.030010 -0.015160 -0.004069 0.019229 1.745465 1.418470 -0.125845 -0.303047 1.835447 0.316152 1.982477 -0.000001 9 H 4.947631 5.287138 16.645460 0.100880 1.114642 0.78384317E+01 0.77338239E+02 1.830409 1.673730 -1.210131 2.293336 0.994770 3.830082 11.110303 0.463199 1.340211 -0.693741 0.008130 -0.035590 0.003882 0.036713 -0.012462 -0.002645 0.003935 -0.025542 0.024542 -0.021966 0.005579 0.016387 1.928358 1.456172 -0.058644 0.045256 2.656846 -0.412333 1.672055 -0.000000 10 H 0.603270 10.429868 11.512152 0.099315 1.064125 0.76968079E+01 0.75657241E+02 1.782655 1.667521 -1.160979 2.319785 0.994732 3.783764 10.984666 0.459942 1.354762 -0.691306 -0.029370 0.013456 0.018581 0.037268 -0.004380 -0.003045 0.006579 0.020940 0.004857 -0.014399 0.001924 0.012475 1.831644 2.202362 -0.230108 -0.433332 1.584789 0.230265 1.707781 0.000000 11 H 4.233489 6.835914 18.212492 0.102761 1.083722 0.76468966E+01 0.74595931E+02 1.773499 1.638285 -0.946693 2.423889 0.997870 3.591651 10.185855 0.477036 1.316209 -0.700500 -0.009193 -0.013038 0.032939 0.036599 -0.001457 -0.005211 -0.005223 -0.019224 0.026522 -0.015488 0.002484 0.013004 1.850045 1.472372 0.055755 -0.289421 1.667647 -0.338276 2.410116 0.000000 12 H 2.126120 8.644624 8.299310 0.108694 1.112143 0.78960646E+01 0.76472834E+02 1.710685 1.596158 -0.778105 2.508656 0.999564 3.307495 8.892601 0.522682 1.209963 -0.726376 -0.003861 -0.019446 -0.034176 0.039510 -0.000872 -0.002556 0.013588 0.022565 0.019221 -0.021183 0.006922 0.014261 1.759522 1.521057 0.080328 0.228727 1.551291 0.417105 2.206216 0.000002 13 H 5.735958 11.063458 17.505625 0.109506 1.137642 0.90251803E+01 0.90723478E+02 1.767136 1.727354 -0.916849 2.433954 0.998254 3.508895 9.731795 0.491478 1.239762 -0.719224 0.017756 -0.024298 0.013887 0.033144 0.000230 0.006514 -0.002667 -0.000313 -0.010883 -0.008542 0.002086 0.006456 1.774079 1.633095 -0.270194 0.193936 1.995338 -0.212463 1.693803 0.000001 14 H 5.739219 12.319807 16.562424 0.108218 1.304424 0.10623321E+02 0.11185819E+03 1.966191 1.895257 -1.254565 2.270740 0.994840 3.855186 11.145982 0.458766 1.267965 -0.711179 0.020574 0.021719 -0.015838 0.033850 0.009142 -0.002336 0.000991 0.000455 -0.015895 -0.008331 -0.003520 0.011851 1.986734 1.849168 0.315488 -0.383199 1.974586 -0.291698 2.136449 0.000000 15 H 5.415573 5.940584 14.499307 0.116912 1.098753 0.81243950E+01 0.80545978E+02 1.786225 1.686599 -1.266400 2.274404 0.995647 3.706902 10.633696 0.470532 1.312997 -0.700208 0.014634 -0.031001 -0.020554 0.039971 -0.009608 -0.010179 0.001254 -0.009127 -0.011856 -0.015160 -0.000015 0.015175 1.817576 1.426890 -0.075872 -0.191198 2.030184 0.379551 1.995655 -0.000001 16 H 1.451925 12.186230 14.269362 0.107270 1.027081 0.71652243E+01 0.68168149E+02 1.660265 1.548935 -0.724286 2.533301 0.999780 3.327445 9.055567 0.512728 1.255647 -0.715051 0.028093 -0.016138 0.022751 0.039589 -0.001570 0.003069 -0.014496 0.011492 -0.003779 -0.017842 0.004738 0.013104 1.712158 2.032844 -0.251827 0.396344 1.477897 -0.157651 1.625733 0.000001 17 H 0.193210 14.503978 11.286465 0.090729 1.129820 0.81824603E+01 0.82145424E+02 1.882856 1.737368 -1.437168 2.177195 0.991978 4.125234 12.334190 0.441037 1.383347 -0.683734 0.005877 0.020913 -0.024120 0.032461 0.000870 0.004795 -0.008195 0.018998 -0.017517 -0.014990 0.001315 0.013674 1.955892 1.645311 0.112180 -0.181176 2.066228 -0.656582 2.156136 0.000000 18 H 7.424300 11.610403 14.761189 0.113149 1.124671 0.82223669E+01 0.80602298E+02 1.730947 1.634286 -1.028770 2.387383 0.997796 3.409148 9.281189 0.512938 1.218121 -0.723726 -0.001253 -0.023662 0.030460 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0.81824648E+01 0.82145479E+02 1.882857 1.737369 -1.437168 2.177195 0.991978 4.125234 12.334190 0.441037 1.383347 -0.683734 -0.005877 -0.020913 -0.024120 0.032461 0.000870 -0.004795 0.008195 0.018998 -0.017517 -0.014990 0.001315 0.013674 1.955892 1.645311 0.112180 0.181175 2.066230 0.656582 2.156137 0.000000 36 H 4.804150 6.440597 4.115589 0.113149 1.124672 0.82223720E+01 0.80602359E+02 1.730947 1.634286 -1.028770 2.387383 0.997796 3.409149 9.281192 0.512938 1.218121 -0.723726 0.001253 0.023662 0.030460 0.038591 -0.003753 -0.005158 0.015413 0.005875 0.008135 -0.016601 -0.000956 0.017557 1.767538 1.622417 0.221114 0.248779 1.731516 0.445054 1.948682 0.000002 37 H 4.994914 9.980398 1.036881 0.106403 1.176650 0.93453047E+01 0.96419675E+02 1.895812 1.820413 -1.560566 2.119646 0.992121 4.159484 12.367820 0.446433 1.329773 -0.694592 -0.011137 -0.021759 -0.015460 0.028922 0.007289 0.004902 -0.002833 -0.000247 0.008462 -0.010909 0.004067 0.006841 1.927519 1.724875 0.222006 0.287865 2.196092 0.449476 1.861591 -0.000001 38 H 4.760943 10.720489 2.401647 0.135344 1.093045 0.88519036E+01 0.88430360E+02 1.731241 1.724041 -0.761002 2.533213 0.999505 3.271334 9.004440 0.486914 1.259185 -0.717415 -0.018233 -0.001014 0.032218 0.037033 0.000541 -0.004367 0.002789 0.015558 0.011315 -0.010348 0.000929 0.009419 1.715273 1.673307 -0.034971 -0.231142 1.454461 -0.009219 2.018053 0.000002 39 H 2.158729 4.384588 1.924724 0.099438 1.105158 0.79912696E+01 0.78928223E+02 1.801856 1.679815 -0.992920 2.396473 0.997309 3.689520 10.576438 0.468329 1.324154 -0.698475 -0.031894 -0.012598 -0.008541 0.035340 0.008386 0.001261 0.012511 0.009591 -0.000205 -0.016732 0.001927 0.014805 1.865549 2.491918 0.260473 0.127097 1.560549 0.040837 1.544180 0.000001 40 H 3.782667 8.727658 20.147863 0.099954 1.106247 0.79223286E+01 0.78015374E+02 1.801107 1.670425 -0.966696 2.411909 0.997161 3.646692 10.410840 0.470919 1.320786 -0.699481 0.031279 0.008649 -0.014534 0.035559 0.002664 -0.006410 -0.011373 0.013709 0.007089 -0.015419 0.000612 0.014808 1.868820 2.369363 0.194853 -0.365677 1.459826 -0.061712 1.777270 -0.000001 41 H 5.426986 1.716650 19.596420 0.103282 1.174564 0.89036575E+01 0.91076699E+02 1.918595 1.803407 -1.525473 2.145777 0.991546 4.083918 12.230339 0.437136 1.369778 -0.687051 -0.000566 0.013449 -0.031298 0.034070 0.001986 -0.001787 -0.007319 0.011644 0.035579 -0.013984 -0.000318 0.014302 1.967256 1.765890 -0.019163 0.257567 1.755192 -0.452390 2.380687 0.000000 42 H 1.998129 4.918897 20.179799 0.115015 1.020173 0.74185819E+01 0.72476657E+02 1.758505 1.657810 -1.193293 2.318156 0.994361 3.724502 10.888297 0.451283 1.389248 -0.684867 0.024210 0.015919 0.021802 0.036261 0.001668 0.002040 0.008851 0.015088 0.009176 -0.013751 0.004158 0.009593 1.803659 2.034378 0.257386 0.398952 1.624431 0.264983 1.752167 0.000001 43 H 3.887832 17.995042 1.552128 0.115986 1.086837 0.78581340E+01 0.76307245E+02 1.704349 1.607869 -0.994687 2.406249 0.998235 3.378888 9.211748 0.511266 1.233710 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0.75657234E+02 1.782655 1.667521 -1.160980 2.319785 0.994732 3.783764 10.984667 0.459942 1.354762 -0.691306 0.029370 0.013456 -0.018580 0.037268 0.004380 -0.003045 -0.006579 0.020940 0.004857 -0.014399 0.001924 0.012475 1.831644 2.202362 0.230108 -0.433332 1.584789 -0.230265 1.707781 0.000000 47 H 3.918811 15.861414 13.724308 0.102760 1.083723 0.76468991E+01 0.74595965E+02 1.773500 1.638285 -0.946694 2.423888 0.997870 3.591652 10.185860 0.477036 1.316210 -0.700500 0.009193 -0.013038 -0.032939 0.036599 0.001457 -0.005211 0.005223 -0.019224 0.026522 -0.015488 0.002484 0.013004 1.850046 1.472373 -0.055755 -0.289421 1.667648 0.338277 2.410118 0.000000 48 H 6.026180 17.670124 2.346290 0.108694 1.112143 0.78960606E+01 0.76472790E+02 1.710685 1.596157 -0.778105 2.508656 0.999564 3.307494 8.892599 0.522682 1.209963 -0.726376 0.003861 -0.019446 0.034176 0.039510 0.000872 -0.002556 -0.013588 0.022565 0.019221 -0.021183 0.006922 0.014261 1.759522 1.521057 -0.080328 0.228727 1.551291 -0.417105 2.206216 0.000002 49 H 2.416342 2.037958 14.431175 0.109507 1.137642 0.90251790E+01 0.90723465E+02 1.767136 1.727354 -0.916850 2.433953 0.998254 3.508895 9.731796 0.491478 1.239762 -0.719223 -0.017756 -0.024298 -0.013887 0.033144 -0.000230 0.006514 0.002667 -0.000313 -0.010883 -0.008542 0.002086 0.006456 1.774079 1.633095 0.270194 0.193936 1.995338 0.212463 1.693803 0.000001 50 H 2.413081 3.294307 15.374376 0.108218 1.304423 0.10623313E+02 0.11185809E+03 1.966190 1.895257 -1.254564 2.270740 0.994840 3.855185 11.145980 0.458766 1.267965 -0.711179 -0.020574 0.021719 0.015838 0.033850 -0.009142 -0.002336 -0.000991 0.000455 -0.015895 -0.008331 -0.003520 0.011851 1.986734 1.849168 -0.315488 -0.383199 1.974585 0.291698 2.136449 0.000000 51 H 2.736727 14.966084 17.437493 0.116912 1.098753 0.81243964E+01 0.80545995E+02 1.786225 1.686599 -1.266401 2.274404 0.995647 3.706902 10.633696 0.470532 1.312997 -0.700208 -0.014634 -0.031001 0.020554 0.039971 0.009608 -0.010179 -0.001254 -0.009127 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1.437174 1.096497 6.447395 0.818250 6.477289 -0.000000 210 O 1.313336 13.920570 2.305198 -0.607737 32.388039 0.52340017E+03 0.12473031E+05 7.877334 6.955383 0.499885 2.178817 0.998833 28.447488 73.962938 0.741530 0.346609 -1.151354 -0.010897 0.021073 0.019705 0.030840 -0.034615 -0.031207 0.013598 -0.051439 0.117944 -0.067553 0.006297 0.061256 8.421224 7.872086 -1.426910 -2.556835 7.049674 2.978738 10.341913 0.000004 211 O 4.383492 3.070295 10.271301 -0.524906 33.206416 0.49898000E+03 0.11744093E+05 8.139368 6.875731 0.622683 2.263082 0.997183 26.803159 69.144226 0.732460 0.355292 -1.144817 -0.003126 -0.008034 0.000004 0.008621 0.043622 0.029443 -0.020874 0.080344 0.089178 -0.082876 0.023254 0.059622 9.011391 12.749289 1.718633 3.143480 7.145410 1.561813 7.139472 0.000000 212 O 2.373950 3.895767 9.941074 -0.558855 37.830510 0.57551263E+03 0.14077497E+05 8.939396 7.449442 0.272994 2.129091 0.997357 28.038576 74.429939 0.692487 0.361596 -1.136542 0.013509 -0.004727 -0.024290 0.028192 -0.052238 -0.047223 -0.035333 -0.018579 0.038739 -0.092451 0.043366 0.049085 9.836311 12.500713 -3.954513 0.831921 10.323096 1.425867 6.685125 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000122 The total net atomic charge of the unit cell is -0.000000 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= 40672 The rms potential error without charges in kcal/mol is= 3.79274 The rms potential error with partial charges in kcal/mol is= 0.73623 The RRMSE value at monopole order= 0.19412 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74671 The RRMSE value at monopole order with cloud penetration is= 0.19688 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62058 The RRMSE value at dipole order= 0.16362 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60858 The RRMSE value at dipole order with cloud penetration= 0.16046 ****************************************************** 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.