136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.344000 0.000000 0.000000 }, { -4.172036 11.591451 0.000000 }, { 0.000000 -2.615862 17.362046 }] Yb 6.823139 -1.961896 13.021534 1.349414 Yb 1.520861 -0.653965 4.340511 1.349430 Yb 0.000000 0.000000 0.000000 1.284948 Yb 0.000000 -1.307931 8.681023 1.286052 H 3.620439 4.758333 16.256084 0.122389 H 1.348366 6.022612 13.219462 0.124448 H 0.641636 3.880175 12.806245 0.108698 H 3.615440 2.323176 16.893271 0.109095 H 2.745167 0.258488 16.610269 0.123963 H 0.647483 1.489851 13.438224 0.121974 H 6.654327 1.868482 15.125814 0.121713 H 5.658058 2.645988 1.210135 0.132377 H 5.568770 4.643964 2.274428 0.112189 H -0.551552 2.909325 9.786985 0.121746 H 5.520379 1.645046 12.823607 0.124269 H 4.813636 3.787483 13.236824 0.112442 H -0.556566 5.344482 9.149798 0.109878 H -1.426851 7.409170 9.432800 0.121969 H 4.819469 6.177807 12.604845 0.122396 H 2.482317 5.799176 10.917255 0.122487 H 1.486039 7.637532 7.470888 0.133699 H 1.396765 5.639556 6.406595 0.111778 H 0.551525 4.217256 1.105962 0.122388 H 2.823598 2.952977 4.142584 0.124448 H 3.530328 5.095414 4.555801 0.108697 H 0.556524 6.652413 0.468775 0.109095 H 1.426797 8.717101 0.751777 0.123969 H 3.524481 7.485738 3.923822 0.121978 H -2.482363 7.107107 2.236232 0.121711 H -1.486094 6.329601 16.151911 0.132377 H -1.396806 4.331625 15.087618 0.112191 H 4.723516 6.066264 7.575061 0.121744 H -1.348415 7.330543 4.538439 0.124268 H -0.641672 5.188106 4.125222 0.112441 H 4.728530 3.631107 8.212248 0.109878 H 5.598815 1.566419 7.929246 0.121969 H -0.647505 2.797782 4.757201 0.122394 H 1.689647 3.176413 6.444791 0.122487 H 2.685925 1.338057 9.891158 0.133699 H 2.775199 3.336033 10.955451 0.111779 C 3.007991 4.570042 15.582436 -0.148121 C 2.549068 5.577979 14.801144 -0.020595 C 1.652923 5.321003 13.752477 -0.106791 C 1.226549 4.043155 13.509408 -0.117267 C 1.660440 2.978758 14.311535 0.069478 C 2.574107 3.240298 15.391454 0.073537 C 2.992978 2.171978 16.219623 -0.118037 C 2.494846 0.943454 16.033849 -0.091980 C 1.594529 0.669501 14.974765 -0.011038 C 1.220715 1.680126 14.144859 -0.136995 C 2.952078 6.991227 15.084146 0.614162 C 0.951211 -0.677435 14.867120 0.592329 C 6.448230 1.913022 16.030377 -0.153411 C 6.177887 0.767773 16.707497 0.001828 C 5.842458 3.430127 0.744832 -0.095649 C 5.797396 4.615129 1.373338 -0.122286 C -1.919972 3.156992 16.667564 0.070656 C 6.293039 -0.592490 16.011279 0.587391 C -1.164003 3.097616 10.460633 -0.147911 C 6.721080 2.089679 11.241925 -0.019012 C 5.824933 2.346655 12.290592 -0.105737 C 5.398551 3.624503 12.533661 -0.123323 C 5.832436 4.688900 11.731534 0.074864 C -1.597895 4.427360 10.651615 0.070055 C -1.179029 5.495680 9.823446 -0.119945 C -1.677170 6.724204 10.009220 -0.086868 C -2.577489 6.998157 11.068304 -0.011808 C 5.392703 5.987532 11.898210 -0.139459 C 7.124100 0.676431 10.958923 0.609870 C -3.220815 8.345093 11.175949 0.590600 C 2.276221 5.754636 10.012692 -0.156209 C 2.005872 6.899885 9.335572 0.003114 C 1.670444 6.853393 7.936191 -0.097676 C 1.625390 5.668391 7.307685 -0.121766 C 2.252027 4.510666 9.375505 0.072452 C 2.121014 8.260148 10.031790 0.585622 C 1.163973 4.405547 1.779610 -0.148119 C 1.622896 3.397610 2.560902 -0.020594 C 2.519041 3.654586 3.609569 -0.106791 C 2.945415 4.932434 3.852638 -0.117264 C 2.511524 5.996831 3.050511 0.069476 C 1.597857 5.735291 1.970592 0.073534 C 1.178986 6.803611 1.142423 -0.118038 C 1.677118 8.032135 1.328197 -0.091979 C 2.577435 8.306088 2.387281 -0.011026 C 2.951249 7.295463 3.217187 -0.136994 C 1.219886 1.984362 2.277900 0.614166 C 3.220753 9.653024 2.494926 0.592334 C -2.276266 7.062567 1.331669 -0.153408 C -2.005923 8.207816 0.654549 0.001830 C -1.670494 5.545462 16.617214 -0.095648 C -1.625432 4.360460 15.988708 -0.122288 C 6.091936 5.818597 0.694482 0.070655 C -2.121075 9.568079 1.350767 0.587387 C 5.335967 5.877973 6.901413 -0.147909 C -2.549116 6.885910 6.120121 -0.019014 C -1.652969 6.628934 5.071454 -0.105736 C -1.226587 5.351086 4.828385 -0.123320 C -1.660472 4.286689 5.630512 0.074863 C 5.769859 4.548229 6.710431 0.070054 C 5.350993 3.479909 7.538600 -0.119945 C 5.849134 2.251385 7.352826 -0.086867 C 6.749453 1.977432 6.293742 -0.011811 C -1.220739 2.988057 5.463836 -0.139456 C -2.952136 8.299158 6.403123 0.609869 C 7.392779 0.630496 6.186097 0.590604 C 1.895743 3.220953 7.349354 -0.156208 C 2.166092 2.075704 8.026474 0.003112 C 2.501520 2.122196 9.425855 -0.097674 C 2.546574 3.307198 10.054361 -0.121766 C 1.919937 4.464923 7.986541 0.072453 C 2.050950 0.715441 7.330256 0.585636 O 2.569086 7.886840 14.309798 -0.577351 O 3.690521 7.219481 16.077255 -0.556173 O 0.292871 -0.919265 13.841023 -0.513167 O 1.099736 -1.507224 15.804670 -0.530177 O 6.171217 -0.609240 14.783782 -0.554524 O 6.502476 -1.598822 16.766528 -0.549825 O 6.741113 -0.219182 11.733271 -0.575635 O -0.481455 0.448177 9.965814 -0.554907 O 4.464842 8.586923 12.202046 -0.511510 O -3.072294 9.174882 10.238399 -0.530387 O 1.999191 8.276898 11.259287 -0.553233 O 2.330446 9.266480 9.276541 -0.549579 O 1.602878 1.088749 3.052248 -0.577351 O 0.481443 1.756108 1.284791 -0.556184 O 3.879093 9.894854 3.521023 -0.513193 O 3.072228 10.482813 1.557376 -0.530213 O -1.999253 9.584829 2.578264 -0.554519 O -2.330512 10.574411 0.595518 -0.549833 O -2.569149 9.194771 5.628775 -0.575629 O 4.653419 8.527412 7.396232 -0.554905 O -0.292878 0.388666 5.160000 -0.511514 O 7.244258 -0.199293 7.123647 -0.530393 O 2.172773 0.698691 6.102759 -0.553239 O 1.841518 -0.290891 8.085505 -0.549613 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 Yb 6.823139 -1.961896 13.021534 1.349414 193.043544 0.39552739E+04 0.14618572E+06 23.910313 18.617301 0.084686 1.791023 0.999544 78.738147 204.992448 0.504301 0.328616 -1.247360 -0.026286 0.000508 -0.000353 0.026293 0.000043 -0.000771 -0.025020 0.235355 -0.457863 -0.157990 -0.035999 0.193990 28.510252 17.483792 0.002527 0.001445 33.728121 4.494418 34.318844 -0.000661 2 Yb 1.520861 -0.653965 4.340511 1.349430 193.040000 0.39551906E+04 0.14618180E+06 23.909983 18.617066 0.084711 1.791034 0.999544 78.737609 204.990095 0.504306 0.328614 -1.247362 0.026276 -0.000510 0.000349 0.026283 0.000038 -0.000770 -0.025024 0.235343 -0.457834 -0.157982 -0.035996 0.193979 28.509841 17.483593 0.002565 0.001486 33.727557 4.494412 34.318372 -0.000547 3 Yb 0.000000 0.000000 0.000000 1.284948 204.155257 0.47539410E+04 0.18414092E+06 26.356657 21.780469 0.027349 1.755200 0.999716 81.809828 218.698041 0.422569 0.374207 -1.206389 -0.000002 -0.000007 0.000009 0.000011 0.002189 -0.047859 0.009648 0.093563 -0.195392 -0.081004 -0.012762 0.093767 30.339220 21.195530 1.183706 2.915616 39.846934 -3.174802 29.975197 0.000002 4 Yb 0.000000 -1.307931 8.681023 1.286052 203.915302 0.47455778E+04 0.18377666E+06 26.374711 21.791629 0.020848 1.753920 0.999728 81.801509 218.809618 0.421486 0.375251 -1.205283 0.000001 0.000001 -0.000004 0.000004 -0.001320 0.049848 0.008536 0.089757 -0.202348 -0.083845 -0.010164 0.094010 30.365236 21.206591 -1.192164 -2.918030 39.893742 -3.168388 29.995375 0.000059 5 H 3.620439 4.758333 16.256084 0.122389 0.920337 0.68609237E+01 0.66202965E+02 1.678639 1.622653 -1.389540 2.227752 0.992360 3.853386 11.459778 0.441074 1.439130 -0.674022 0.023387 0.006688 0.027337 0.036592 0.000128 0.012455 -0.003803 -0.000248 0.016207 -0.012401 -0.002527 0.014928 1.693276 1.782882 0.101482 0.379212 1.500623 0.080455 1.796322 0.000278 6 H 1.348366 6.022612 13.219462 0.124448 1.062684 0.78219681E+01 0.76609268E+02 1.739526 1.651599 -1.111379 2.358472 0.997012 3.510218 9.920774 0.478208 1.307749 -0.702799 -0.015689 0.027857 -0.022952 0.039357 -0.005360 0.011870 -0.004369 0.001396 0.004552 -0.011278 -0.004135 0.015413 1.761474 1.525366 -0.112900 0.170036 1.918323 -0.385894 1.840733 0.000172 7 H 0.641636 3.880175 12.806245 0.108698 0.931955 0.66180098E+01 0.62865905E+02 1.655469 1.564064 -1.157078 2.330798 0.995092 3.683249 10.634336 0.465163 1.386159 -0.684919 -0.022528 -0.003919 -0.027749 0.035956 0.001123 0.008383 -0.003652 -0.016444 -0.003634 -0.013790 0.003586 0.010204 1.697088 1.774856 0.108412 0.467145 1.359926 0.064281 1.956483 0.000133 8 H 3.615440 2.323176 16.893271 0.109095 0.958551 0.70335490E+01 0.68217432E+02 1.715828 1.634445 -1.441168 2.193937 0.991874 3.923293 11.656165 0.443392 1.424286 -0.676506 0.021741 0.004236 0.024570 0.033080 0.004284 0.010500 -0.001288 -0.014119 -0.000953 -0.015402 0.006197 0.009204 1.750169 2.005956 0.104296 0.469441 1.419460 0.075175 1.825092 0.000071 9 H 2.745167 0.258488 16.610269 0.123963 0.988277 0.73702984E+01 0.71332469E+02 1.678767 1.621184 -0.994614 2.418583 0.997709 3.474029 9.855810 0.473253 1.337245 -0.696810 0.012940 -0.029686 0.026183 0.041644 -0.006851 0.010945 -0.008391 -0.011529 0.011528 -0.014463 -0.003929 0.018392 1.684160 1.509133 -0.075373 0.130031 1.872236 -0.341800 1.671110 0.000237 10 H 0.647483 1.489851 13.438224 0.121974 0.960090 0.70378922E+01 0.67862259E+02 1.690512 1.615624 -1.140605 2.347639 0.995809 3.642165 10.580278 0.456721 1.390815 -0.684630 -0.019556 -0.009475 -0.029020 0.036255 0.001096 0.005834 0.000599 0.001136 0.020828 -0.005917 -0.003810 0.009727 1.712337 1.707736 0.147343 0.423510 1.532527 0.098432 1.896747 0.000475 11 H 6.654327 1.868482 15.125814 0.121713 0.896166 0.65679420E+01 0.62658815E+02 1.649756 1.587848 -1.313318 2.264526 0.993584 3.777157 11.152249 0.445998 1.439527 -0.674292 0.006126 -0.002758 -0.033693 0.034357 -0.000785 -0.005456 -0.000789 -0.008602 0.023675 -0.010011 0.000418 0.009593 1.670616 1.423940 -0.019736 -0.191375 1.434424 0.049952 2.153482 -0.000055 12 H 5.658058 2.645988 1.210135 0.132377 0.977925 0.70897900E+01 0.66972842E+02 1.582708 1.525856 -0.846817 2.491827 0.999580 3.157777 8.439468 0.526521 1.231474 -0.721747 -0.007419 -0.034732 0.024545 0.043172 0.007054 -0.003312 -0.009355 -0.017127 0.025004 -0.015262 -0.002318 0.017580 1.585867 1.368294 0.094414 -0.088886 1.881603 -0.256291 1.507705 0.000033 13 H 5.568770 4.643964 2.274428 0.112189 0.968007 0.70279273E+01 0.67458488E+02 1.669650 1.590641 -1.071125 2.370002 0.996424 3.623465 10.359055 0.472659 1.350046 -0.692642 -0.007854 -0.003833 0.032070 0.033240 0.001003 -0.004840 -0.003403 -0.027254 0.014959 -0.017179 0.004230 0.012949 1.699143 1.477975 -0.008291 -0.238299 1.354427 0.048244 2.265027 0.000143 14 H -0.551552 2.909325 9.786985 0.121746 0.922738 0.68869778E+01 0.66548816E+02 1.684623 1.628106 -1.405544 2.220651 0.992060 3.868082 11.529442 0.439164 1.443338 -0.673212 0.023093 -0.006668 -0.027664 0.036648 -0.000162 -0.012358 -0.004066 -0.000888 0.015030 -0.012581 -0.002051 0.014632 1.699433 1.789570 -0.102136 -0.381566 1.505653 0.080976 1.803076 0.000291 15 H 5.520379 1.645046 12.823607 0.124269 1.065415 0.78476424E+01 0.76939322E+02 1.743957 1.655405 -1.122197 2.354136 0.996863 3.516452 9.950063 0.477086 1.309485 -0.702423 -0.015992 -0.028256 0.023214 0.039913 0.004943 -0.011826 -0.004216 0.001030 0.004712 -0.011283 -0.003777 0.015059 1.766115 1.528928 0.113487 -0.170898 1.923632 -0.387744 1.845784 0.000169 16 H 4.813636 3.787483 13.236824 0.112442 0.923117 0.65440593E+01 0.62010401E+02 1.647613 1.557410 -1.163981 2.330095 0.995008 3.665794 10.582804 0.465049 1.389921 -0.684219 -0.021633 0.003723 0.026558 0.034455 -0.000983 -0.008816 -0.003520 -0.016552 -0.003268 -0.014179 0.003979 0.010200 1.688681 1.765748 -0.107507 -0.462636 1.354691 0.063619 1.945603 0.000126 17 H -0.556566 5.344482 9.149798 0.109878 0.955738 0.70069795E+01 0.67879179E+02 1.710985 1.630247 -1.367193 2.227790 0.992506 3.911550 11.605288 0.444522 1.422353 -0.676898 0.021850 -0.003977 -0.024258 0.032889 -0.004261 -0.009994 -0.001622 -0.015347 -0.002555 -0.015370 0.005973 0.009397 1.745022 1.999526 -0.103755 -0.467006 1.415995 0.074748 1.819546 0.000085 18 H -1.426851 7.409170 9.432800 0.121969 0.992834 0.74113164E+01 0.71823221E+02 1.683281 1.625148 -0.989679 2.420016 0.997753 3.483051 9.885242 0.472949 1.336355 -0.696983 0.012803 0.030119 -0.026702 0.042238 0.007120 -0.010412 -0.008473 -0.011790 0.011464 -0.014176 -0.004131 0.018307 1.688790 1.512683 0.075983 -0.130750 1.877932 -0.343868 1.675757 0.000255 19 H 4.819469 6.177807 12.604845 0.122396 0.959638 0.70329771E+01 0.67784905E+02 1.687951 1.613478 -1.133769 2.350192 0.995791 3.638612 10.558401 0.457819 1.388092 -0.685149 -0.019339 0.009078 0.029497 0.036421 -0.001246 -0.006110 0.000842 0.001565 0.020100 -0.005928 -0.003929 0.009857 1.709646 1.704968 -0.146844 -0.421943 1.530672 0.097962 1.893297 0.000473 20 H 2.482317 5.799176 10.917255 0.122487 0.894739 0.65552059E+01 0.62503123E+02 1.647610 1.586018 -1.307498 2.267016 0.993678 3.772371 11.132833 0.446406 1.439001 -0.674395 0.007054 0.002556 0.033379 0.034212 0.000602 0.004879 -0.000671 -0.008400 0.023821 -0.009592 0.000263 0.009328 1.668347 1.422389 0.019679 0.190740 1.432974 0.049823 2.149679 -0.000047 21 H 1.486039 7.637532 7.470888 0.133699 0.975307 0.70695338E+01 0.66762991E+02 1.583160 1.526319 -0.861981 2.487125 0.999485 3.153927 8.440083 0.524843 1.235752 -0.720806 -0.007527 0.034152 -0.024763 0.042851 -0.006942 0.003498 -0.009133 -0.017497 0.024192 -0.015205 -0.002183 0.017388 1.586323 1.368733 -0.094433 0.088896 1.882116 -0.256270 1.508120 0.000051 22 H 1.396765 5.639556 6.406595 0.111778 0.969216 0.70378283E+01 0.67571552E+02 1.670400 1.591252 -1.076321 2.367560 0.996454 3.625051 10.362091 0.472836 1.349181 -0.692812 -0.008101 0.003432 -0.032219 0.033398 -0.000604 0.004632 -0.003440 -0.027206 0.014843 -0.017053 0.004172 0.012881 1.699935 1.478523 0.008286 0.238546 1.354827 0.048273 2.266456 0.000150 23 H 0.551525 4.217256 1.105962 0.122388 0.920345 0.68609982E+01 0.66203881E+02 1.678649 1.622663 -1.389556 2.227743 0.992360 3.853413 11.459885 0.441072 1.439131 -0.674022 -0.023387 -0.006687 -0.027337 0.036592 0.000127 0.012454 -0.003803 -0.000246 0.016208 -0.012400 -0.002528 0.014928 1.693286 1.782893 0.101483 0.379216 1.500632 0.080456 1.796334 0.000277 24 H 2.823598 2.952977 4.142584 0.124448 1.062684 0.78219646E+01 0.76609219E+02 1.739526 1.651598 -1.111381 2.358471 0.997012 3.510215 9.920762 0.478208 1.307748 -0.702799 0.015689 -0.027856 0.022952 0.039357 -0.005360 0.011870 -0.004369 0.001397 0.004553 -0.011277 -0.004136 0.015414 1.761473 1.525365 -0.112901 0.170036 1.918322 -0.385894 1.840733 0.000192 25 H 3.530328 5.095414 4.555801 0.108697 0.931950 0.66179671E+01 0.62865396E+02 1.655465 1.564060 -1.157075 2.330801 0.995092 3.683235 10.634286 0.465163 1.386160 -0.684919 0.022528 0.003918 0.027749 0.035957 0.001123 0.008383 -0.003652 -0.016443 -0.003634 -0.013790 0.003586 0.010204 1.697084 1.774851 0.108411 0.467143 1.359922 0.064281 1.956478 0.000146 26 H 0.556524 6.652413 0.468775 0.109095 0.958554 0.70335739E+01 0.68217729E+02 1.715830 1.634447 -1.441168 2.193937 0.991874 3.923300 11.656188 0.443392 1.424284 -0.676506 -0.021741 -0.004236 -0.024570 0.033080 0.004284 0.010500 -0.001288 -0.014119 -0.000953 -0.015402 0.006197 0.009205 1.750172 2.005959 0.104296 0.469442 1.419462 0.075175 1.825094 0.000070 27 H 1.426797 8.717101 0.751777 0.123969 0.988252 0.73700502E+01 0.71329415E+02 1.678734 1.621154 -0.994565 2.418609 0.997710 3.473968 9.855569 0.473259 1.337240 -0.696812 -0.012938 0.029687 -0.026182 0.041643 -0.006849 0.010945 -0.008390 -0.011530 0.011523 -0.014462 -0.003928 0.018390 1.684126 1.509105 -0.075370 0.130026 1.872197 -0.341788 1.671076 0.000240 28 H 3.524481 7.485738 3.923822 0.121978 0.960059 0.70376007E+01 0.67858727E+02 1.690477 1.615592 -1.140549 2.347670 0.995809 3.642084 10.579977 0.456725 1.390817 -0.684630 0.019557 0.009478 0.029019 0.036255 0.001098 0.005835 0.000600 0.001133 0.020823 -0.005919 -0.003807 0.009726 1.712300 1.707699 0.147338 0.423495 1.532496 0.098429 1.896704 0.000488 29 H -2.482363 7.107107 2.236232 0.121711 0.896161 0.65678945E+01 0.62658252E+02 1.649752 1.587844 -1.313315 2.264529 0.993584 3.777142 11.152197 0.445998 1.439530 -0.674291 -0.006126 0.002759 0.033694 0.034357 -0.000785 -0.005456 -0.000788 -0.008603 0.023675 -0.010011 0.000419 0.009593 1.670611 1.423936 -0.019736 -0.191374 1.434420 0.049952 2.153476 -0.000044 30 H -1.486094 6.329601 16.151911 0.132377 0.977917 0.70897116E+01 0.66971898E+02 1.582698 1.525847 -0.846803 2.491835 0.999580 3.157759 8.439400 0.526523 1.231473 -0.721747 0.007419 0.034732 -0.024545 0.043172 0.007054 -0.003312 -0.009355 -0.017128 0.025003 -0.015262 -0.002318 0.017579 1.585857 1.368286 0.094413 -0.088885 1.881590 -0.256288 1.507695 0.000016 31 H -1.396806 4.331625 15.087618 0.112191 0.968013 0.70279757E+01 0.67459063E+02 1.669655 1.590645 -1.071130 2.369998 0.996424 3.623478 10.359098 0.472659 1.350043 -0.692642 0.007854 0.003833 -0.032070 0.033240 0.001003 -0.004840 -0.003403 -0.027254 0.014958 -0.017179 0.004230 0.012949 1.699148 1.477978 -0.008291 -0.238300 1.354431 0.048244 2.265033 0.000128 32 H 4.723516 6.066264 7.575061 0.121744 0.922736 0.68869534E+01 0.66548512E+02 1.684620 1.628103 -1.405535 2.220655 0.992060 3.868073 11.529404 0.439164 1.443338 -0.673212 -0.023094 0.006668 0.027664 0.036648 -0.000162 -0.012358 -0.004066 -0.000888 0.015030 -0.012581 -0.002051 0.014632 1.699430 1.789567 -0.102135 -0.381565 1.505650 0.080976 1.803073 0.000292 33 H -1.348415 7.330543 4.538439 0.124268 1.065411 0.78476024E+01 0.76938840E+02 1.743954 1.655402 -1.122185 2.354142 0.996863 3.516442 9.950033 0.477085 1.309488 -0.702423 0.015991 0.028256 -0.023215 0.039913 0.004942 -0.011826 -0.004216 0.001029 0.004712 -0.011282 -0.003777 0.015059 1.766112 1.528926 0.113487 -0.170898 1.923629 -0.387744 1.845781 0.000190 34 H -0.641672 5.188106 4.125222 0.112441 0.923114 0.65440235E+01 0.62009957E+02 1.647607 1.557405 -1.163967 2.330102 0.995008 3.665779 10.582741 0.465050 1.389919 -0.684220 0.021633 -0.003723 -0.026558 0.034455 -0.000983 -0.008816 -0.003520 -0.016551 -0.003268 -0.014179 0.003979 0.010200 1.688675 1.765741 -0.107507 -0.462634 1.354686 0.063619 1.945596 0.000139 35 H 4.728530 3.631107 8.212248 0.109878 0.955738 0.70069786E+01 0.67879150E+02 1.710983 1.630246 -1.367186 2.227793 0.992506 3.911547 11.605267 0.444523 1.422350 -0.676899 -0.021850 0.003977 0.024258 0.032889 -0.004261 -0.009994 -0.001622 -0.015347 -0.002555 -0.015370 0.005973 0.009397 1.745020 1.999523 -0.103755 -0.467005 1.415994 0.074748 1.819544 0.000083 36 H 5.598815 1.566419 7.929246 0.121969 0.992835 0.74113270E+01 0.71823343E+02 1.683282 1.625149 -0.989677 2.420016 0.997753 3.483053 9.885246 0.472950 1.336354 -0.696983 -0.012803 -0.030119 0.026702 0.042238 0.007120 -0.010412 -0.008473 -0.011790 0.011464 -0.014176 -0.004131 0.018307 1.688791 1.512684 0.075983 -0.130750 1.877932 -0.343868 1.675757 0.000256 37 H -0.647505 2.797782 4.757201 0.122394 0.959630 0.70329076E+01 0.67784054E+02 1.687942 1.613470 -1.133755 2.350200 0.995791 3.638592 10.558322 0.457821 1.388092 -0.685149 0.019339 -0.009078 -0.029497 0.036421 -0.001246 -0.006110 0.000842 0.001566 0.020100 -0.005928 -0.003930 0.009857 1.709637 1.704959 -0.146843 -0.421940 1.530664 0.097961 1.893288 0.000487 38 H 1.689647 3.176413 6.444791 0.122487 0.894733 0.65551463E+01 0.62502415E+02 1.647604 1.586012 -1.307491 2.267021 0.993678 3.772352 11.132766 0.446406 1.439003 -0.674395 -0.007054 -0.002556 -0.033379 0.034212 0.000602 0.004879 -0.000671 -0.008400 0.023822 -0.009592 0.000263 0.009329 1.668341 1.422383 0.019679 0.190739 1.432969 0.049822 2.149670 -0.000037 39 H 2.685925 1.338057 9.891158 0.133699 0.975303 0.70694934E+01 0.66762494E+02 1.583154 1.526314 -0.861979 2.487125 0.999485 3.153918 8.440043 0.524845 1.235750 -0.720806 0.007528 -0.034152 0.024763 0.042851 -0.006942 0.003498 -0.009133 -0.017498 0.024192 -0.015205 -0.002183 0.017388 1.586317 1.368728 -0.094432 0.088896 1.882108 -0.256268 1.508114 0.000037 40 H 2.775199 3.336033 10.955451 0.111779 0.969218 0.70378557E+01 0.67571881E+02 1.670403 1.591254 -1.076326 2.367557 0.996454 3.625059 10.362119 0.472836 1.349180 -0.692812 0.008101 -0.003433 0.032218 0.033398 -0.000604 0.004632 -0.003441 -0.027206 0.014843 -0.017053 0.004171 0.012881 1.699938 1.478525 0.008286 0.238547 1.354829 0.048273 2.266459 0.000137 41 C 3.007991 4.570042 15.582436 -0.148121 33.857508 0.48325522E+03 0.11749171E+05 9.271640 7.510367 -0.188003 1.907117 0.999085 30.782980 92.113398 0.575570 0.437701 -1.043560 -0.016641 0.000248 -0.004842 0.017332 -0.011574 -0.019539 0.008930 0.064041 0.048477 -0.042687 0.000132 0.042555 10.053728 7.323474 1.239566 2.019141 14.378814 -1.625438 8.458896 0.013552 42 C 2.549068 5.577979 14.801144 -0.020595 35.196237 0.43479322E+03 0.10159617E+05 9.281280 6.934255 0.139621 2.053235 0.999394 27.055532 76.002285 0.632067 0.414713 -1.071858 -0.024168 -0.040505 -0.012931 0.048907 -0.005820 -0.007474 -0.006467 0.045629 0.043331 -0.031954 0.009439 0.022515 10.681690 7.544491 2.138445 2.926107 15.229077 -0.246209 9.271501 0.009162 43 C 1.652923 5.321003 13.752477 -0.106791 30.688389 0.42884898E+03 0.10078205E+05 8.560567 6.970385 0.139751 2.022250 0.999742 29.176267 84.691349 0.613461 0.424855 -1.055688 0.005168 -0.008851 0.019513 0.022041 -0.016739 -0.008923 -0.006227 0.032150 0.031442 -0.030557 0.009030 0.021527 9.169023 7.710376 2.190139 2.819698 10.893193 0.071672 8.903501 0.003648 44 C 1.226549 4.043155 13.509408 -0.117267 31.644915 0.44357874E+03 0.10500190E+05 8.717309 7.081150 0.195509 2.043162 0.999432 29.164645 84.633977 0.610396 0.423905 -1.057542 0.005169 0.006437 0.009135 0.012313 0.000115 0.004231 0.006417 0.015284 0.030945 -0.014517 0.000994 0.013523 9.350013 7.451033 1.234745 2.526438 11.483687 -1.459886 9.115317 0.016019 45 C 1.660440 2.978758 14.311535 0.069478 31.254059 0.40336934E+03 0.92786706E+04 8.644712 6.750475 0.051523 2.032725 0.999335 26.285888 74.001822 0.628530 0.423640 -1.062899 -0.011942 -0.001494 -0.008506 0.014738 -0.000070 0.001707 -0.002651 -0.033109 -0.022688 -0.013297 -0.007290 0.020587 9.526602 7.121378 1.554068 2.331444 13.166819 -1.840630 8.291608 -0.001053 46 C 2.574107 3.240298 15.391454 0.073537 31.139782 0.41916492E+03 0.97417796E+04 8.675864 6.909933 0.027916 2.026894 0.999489 26.464558 75.058445 0.616962 0.427163 -1.059968 -0.000563 -0.000410 0.011960 0.011980 0.003637 0.003843 -0.002123 -0.033988 -0.036653 -0.015858 -0.007712 0.023570 9.490302 7.068722 1.293503 2.364864 13.101056 -1.646446 8.301129 -0.000347 47 C 2.992978 2.171978 16.219623 -0.118037 31.145827 0.45049554E+03 0.10757081E+05 8.752428 7.221615 -0.181039 1.921117 0.998312 29.838232 88.348977 0.590871 0.434120 -1.046200 -0.013234 -0.002018 -0.009319 0.016311 -0.003464 -0.015165 0.009377 0.021027 0.035052 -0.019273 -0.006619 0.025892 9.373719 8.281523 1.513807 2.488704 11.847977 -1.238582 7.991656 0.013351 48 C 2.494846 0.943454 16.033849 -0.091980 30.206704 0.42842639E+03 0.10094916E+05 8.579125 7.045290 -0.075186 1.959592 0.999261 29.226309 85.754260 0.598311 0.434463 -1.046773 -0.011616 0.007953 -0.018103 0.022933 -0.029666 -0.022787 -0.005004 0.022994 0.024878 -0.042143 0.004457 0.037686 9.230737 8.492371 2.891892 2.792674 11.277773 0.277020 7.922066 0.005703 49 C 1.594529 0.669501 14.974765 -0.011038 34.627064 0.42570954E+03 0.98763674E+04 9.161559 6.835532 0.115190 2.046325 0.999406 26.784945 74.513122 0.641445 0.411588 -1.075913 0.030445 0.036776 0.004760 0.047979 -0.018396 -0.005918 0.007175 0.025994 0.058246 -0.032496 0.007054 0.025442 10.677432 8.685295 3.751907 2.819688 14.949807 -0.543401 8.397193 0.007239 50 C 1.220715 1.680126 14.144859 -0.136995 32.112458 0.43375793E+03 0.10230618E+05 8.823146 7.016055 0.056720 1.993443 0.999724 29.517134 86.056082 0.610214 0.425569 -1.054419 0.012786 0.000771 0.003852 0.013376 -0.011891 -0.020613 0.021737 0.075150 0.069047 -0.055596 0.004781 0.050815 9.626421 6.937043 1.980227 1.873712 13.940243 -1.623411 8.001977 0.015701 51 C 2.952078 6.991227 15.084146 0.614162 23.051504 0.23949131E+03 0.49092822E+04 7.454072 5.507085 -0.000866 2.066297 0.999447 21.890397 61.113488 0.629206 0.474881 -1.017528 0.014428 0.068656 0.012969 0.071344 -0.015563 -0.065980 0.005977 0.119837 -0.004747 -0.061357 -0.042805 0.104162 8.547736 5.492770 1.502626 2.065938 11.888190 -0.209738 8.262248 -0.003535 52 C 0.951211 -0.677435 14.867120 0.592329 23.194034 0.24526512E+03 0.50502010E+04 7.467348 5.555938 0.020979 2.071230 0.999405 22.028214 61.339230 0.630265 0.471966 -1.020603 -0.017286 -0.067331 -0.009930 0.070220 -0.057113 -0.048489 0.026795 0.081539 -0.054508 -0.061212 -0.043086 0.104298 8.649500 6.298325 2.830978 1.822676 11.053398 -0.388596 8.596777 -0.005147 53 C 6.448230 1.913022 16.030377 -0.153411 32.508168 0.47006801E+03 0.11345861E+05 8.995740 7.382195 -0.107341 1.936381 0.999169 30.504100 90.845526 0.583697 0.434752 -1.045686 -0.004686 0.002270 0.008952 0.010356 -0.008202 0.015864 -0.005522 0.076127 0.018284 -0.042307 -0.000840 0.043147 9.660087 5.757580 0.180871 -1.236608 13.809776 1.128985 9.412906 0.019160 54 C 6.177887 0.767773 16.707497 0.001828 34.845938 0.46712875E+03 0.11125988E+05 9.328018 7.267616 -0.050839 1.992492 0.999218 27.431716 78.103846 0.606493 0.424012 -1.064660 -0.003764 0.038804 0.030854 0.049718 0.001529 0.015192 -0.013169 0.058949 0.021781 -0.037587 0.002817 0.034770 10.551271 5.943211 -0.856213 -1.816460 14.951330 2.226617 10.759271 0.025626 55 C 5.842458 3.430127 0.744832 -0.095649 29.137246 0.42446610E+03 0.99398488E+04 8.275610 6.956960 0.109048 2.018236 0.999630 28.814565 83.225546 0.611705 0.427590 -1.055032 0.011957 0.005191 -0.012902 0.018341 0.008097 0.008380 -0.022958 0.040063 0.000727 -0.037334 0.014332 0.023002 8.711682 5.603355 -0.381178 -1.504213 10.551678 1.781652 9.980014 -0.000376 56 C 5.797396 4.615129 1.373338 -0.122286 29.975484 0.43465525E+03 0.10249066E+05 8.410256 7.016735 0.155975 2.030634 0.999453 29.218265 84.956275 0.611519 0.424773 -1.055738 0.009610 -0.000084 -0.012367 0.015662 -0.005731 0.004701 -0.010649 0.024129 -0.001950 -0.018411 0.001461 0.016951 8.846120 5.658845 0.301721 -1.402043 11.183556 0.780105 9.695959 0.016652 57 C -1.919972 3.156992 16.667564 0.070656 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-2.569149 9.194771 5.628775 -0.575629 39.035246 0.54100061E+03 0.13026511E+05 9.096931 7.199504 0.197469 2.114759 0.995971 27.634620 72.713273 0.708006 0.359285 -1.138696 -0.016073 -0.043875 0.046979 0.066260 0.028431 0.022485 -0.029362 0.061757 0.013444 -0.063161 0.019229 0.043932 10.244920 5.785786 0.408066 -0.629020 14.423596 -4.918707 10.525378 0.080512 132 O 4.653419 8.527412 7.396232 -0.554905 38.897784 0.58564450E+03 0.14371555E+05 9.099655 7.523908 0.187995 2.116931 0.995149 27.611752 73.141876 0.688577 0.362480 -1.137146 0.019107 -0.012808 -0.041040 0.047046 -0.002403 0.000892 0.009673 0.093688 0.084242 -0.061989 0.029017 0.032971 10.007631 7.915053 -1.963348 -3.938146 9.646591 3.120796 12.461248 0.098748 133 O -0.292878 0.388666 5.160000 -0.511514 37.137521 0.53846796E+03 0.12954314E+05 8.889347 7.243898 0.157002 2.112365 0.996733 27.037349 71.182466 0.696683 0.365440 -1.133521 -0.045346 0.003164 0.020991 0.050069 0.035968 0.007827 0.014267 0.047581 0.051346 -0.052839 0.010602 0.042237 10.033141 8.398007 -2.434148 -4.066600 8.862207 3.729927 12.839210 0.127775 134 O 7.244258 -0.199293 7.123647 -0.530393 34.404838 0.50048536E+03 0.11815917E+05 8.370870 6.920738 0.354221 2.179260 0.996204 26.885524 69.994840 0.722912 0.358876 -1.139289 -0.027676 0.019148 -0.050465 0.060658 0.032234 0.008525 -0.024266 0.006585 0.084939 -0.053551 0.014052 0.039499 9.298343 5.817883 -0.915446 0.340645 11.476280 -4.840384 10.600867 0.127648 135 O 2.172773 0.698691 6.102759 -0.553239 34.046106 0.51110317E+03 0.12121482E+05 8.275935 6.975204 0.461395 2.201810 0.997764 27.238245 70.909672 0.723473 0.356974 -1.141614 -0.002660 0.006359 0.042579 0.043134 -0.024023 -0.003034 -0.009608 0.104418 0.061028 -0.068772 0.021441 0.047331 9.028325 5.924851 0.633293 0.450577 7.229822 2.184394 13.930303 0.058604 136 O 1.841518 -0.290891 8.085505 -0.549613 34.836296 0.52062244E+03 0.12417248E+05 8.449614 7.062117 0.224129 2.132367 0.995104 27.287536 71.481543 0.714867 0.359235 -1.138628 0.050486 0.016824 -0.023314 0.058098 -0.001862 -0.010770 -0.050511 0.015470 -0.019699 -0.057224 0.011089 0.046134 9.284283 6.695813 2.403447 -1.095615 13.306041 -3.257411 7.850996 0.094828 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.896749 The total net atomic charge of the unit cell is 0.000005 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= 9310 The rms potential error without charges in kcal/mol is= 5.28700 The rms potential error with partial charges in kcal/mol is= 0.77259 The RRMSE value at monopole order= 0.14613 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76882 The RRMSE value at monopole order with cloud penetration is= 0.14542 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68262 The RRMSE value at dipole order= 0.12911 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65791 The RRMSE value at dipole order with cloud penetration= 0.12444 ****************************************************** 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.