236 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.074900 0.000000 0.000000 }, { 0.000000 17.494100 0.000000 }, { 0.000000 0.000000 32.393000 }] Ga 9.464462 10.042313 2.573624 1.517634 Ga 9.718450 8.990568 31.563739 1.526380 Ga 1.253821 14.697493 0.242948 1.550957 Ga 4.088999 11.492399 15.998903 1.546096 Ga 5.863693 16.091073 13.564569 1.528419 Ga 5.627738 17.212620 16.986565 1.522251 Ga 4.041546 11.526163 10.765490 1.515777 Ga 1.267120 14.760472 5.768869 1.505853 Ga 0.796622 12.240447 7.810924 1.464382 Ga 4.427012 7.451787 29.819376 1.517624 Ga 4.681000 8.503532 0.829261 1.526377 Ga 6.291271 2.796607 32.150053 1.550957 Ga 9.126449 6.001701 16.394097 1.546086 Ga 0.826243 1.403027 18.828431 1.528416 Ga 0.590288 0.281480 15.406435 1.522247 Ga 9.078996 5.967937 21.627510 1.515764 Ga 6.304570 2.733628 26.624131 1.505856 Ga 5.834072 5.253653 24.582076 1.464372 Ga 9.464462 1.295263 29.819376 1.517633 Ga 9.718450 0.243518 0.829261 1.526378 Ga 1.253821 5.950443 32.150053 1.550958 Ga 4.088999 2.745349 16.394097 1.546085 Ga 5.863693 7.344023 18.828431 1.528417 Ga 5.627738 8.465570 15.406435 1.522256 Ga 4.041546 2.779113 21.627510 1.515764 Ga 1.267120 6.013422 26.624131 1.505854 Ga 0.796622 3.493397 24.582076 1.464379 Ga 4.427012 16.198837 2.573624 1.517621 Ga 4.681000 17.250582 31.563739 1.526376 Ga 6.291271 11.543657 0.242948 1.550959 Ga 9.126449 14.748751 15.998903 1.546090 Ga 0.826243 10.150077 13.564569 1.528432 Ga 0.590288 9.028530 16.986565 1.522256 Ga 9.078996 14.714987 10.765490 1.515774 Ga 6.304570 11.480678 5.768869 1.505854 Ga 5.834072 14.000703 7.810924 1.464374 P 9.465369 12.016697 0.117587 1.558255 P 1.668403 8.372676 1.511457 1.534716 P 1.466905 16.306251 3.010281 1.577222 P 3.613867 0.325390 14.637749 1.512546 P 5.955273 14.194713 16.076970 1.568822 P 3.770028 9.849178 13.262666 1.546861 P 3.882866 11.366791 7.817403 1.522086 P 9.598357 11.922229 5.165064 1.540329 P 0.891629 12.074428 10.924863 1.603529 P 4.427919 5.477403 32.275413 1.558232 P 6.705853 9.121424 30.881543 1.534707 P 6.504355 1.187849 29.382719 1.577247 P 8.651317 17.168710 17.755251 1.512550 P 0.917823 3.299387 16.316030 1.568811 P 8.807478 7.644922 19.130334 1.546828 P 8.920316 6.127309 24.575597 1.522078 P 4.560907 5.571871 27.227936 1.540307 P 5.929079 5.419672 21.468137 1.603495 P 9.465369 3.269647 32.275413 1.558249 P 1.668403 17.119726 30.881543 1.534710 P 1.466905 7.559201 29.382719 1.577235 P 3.613867 9.072440 17.755251 1.512559 P 5.955273 5.447663 16.316030 1.568810 P 3.770028 1.102128 19.130334 1.546825 P 3.882866 2.619741 24.575597 1.522078 P 9.598357 3.175179 27.227936 1.540331 P 0.891629 3.327378 21.468137 1.603496 P 4.427919 14.224453 0.117587 1.558226 P 6.705853 0.374374 1.511457 1.534696 P 6.504355 9.934899 3.010281 1.577249 P 8.651317 8.421660 14.637749 1.512569 P 0.917823 12.046437 16.076970 1.568845 P 8.807478 16.391972 13.262666 1.546832 P 8.920316 14.874359 7.817403 1.522079 P 4.560907 14.318921 5.165064 1.540301 P 5.929079 14.166722 10.924863 1.603512 O 3.645099 11.072016 14.207570 -0.807270 O 1.669411 15.144642 2.018084 -0.811882 O 5.635899 15.260103 17.090547 -0.643791 O 2.419991 11.192725 7.411518 -0.658449 O 4.004773 17.091736 15.930877 -0.754410 O 1.747995 13.844831 7.443911 -0.577540 O 9.700114 10.921567 31.437407 -0.637519 O 1.256340 9.088185 0.226751 -0.761633 O 4.181083 12.861662 8.062618 -0.740279 O 0.313329 13.223790 5.069505 -0.728394 O 5.084802 12.968376 16.442687 -0.673628 O 0.593412 11.518115 9.536499 -0.726021 O 0.296202 13.178306 32.166249 -0.678785 O 0.714310 -0.012246 2.416518 -0.644352 O 9.810938 11.287193 6.569300 -0.648222 O 4.471241 8.629840 13.841529 -0.634463 O 0.778790 8.824024 2.691858 -0.648408 O 4.437993 17.284171 13.420420 -0.645906 O 1.531385 6.854188 1.354027 -0.691299 O 9.824035 11.558352 1.554864 -0.737994 O 5.553285 14.584831 14.615722 -0.739284 O 3.866747 1.836880 14.774447 -0.677937 O 2.429058 12.284357 11.162628 -0.779175 O 3.099039 8.745301 1.898230 -0.627844 O 8.003501 12.527525 0.093940 -0.625025 O 7.438299 13.780103 16.118757 -0.641336 O 8.099212 12.153151 4.962608 -0.695193 O 2.354504 9.488800 12.769321 -0.713506 O 2.130841 0.066478 14.298270 -0.625572 O 4.605237 10.290030 12.008085 -0.669700 O 2.900564 16.775092 3.469290 -0.704818 O 0.750580 15.811168 4.269397 -0.665772 O 0.079592 10.930314 4.139825 -0.612091 O 0.273030 11.133245 11.956256 -0.685891 O 4.772480 10.720384 6.740983 -0.660535 O 0.326427 13.498448 11.065449 -0.744413 O 4.120634 10.631165 9.180176 -0.701958 O 8.682549 6.422084 18.185430 -0.807213 O 6.706861 2.349458 30.374916 -0.811912 O 0.598449 2.233997 15.302453 -0.643763 O 7.457441 6.301375 24.981482 -0.658398 O 9.042223 0.402364 16.462123 -0.754406 O 6.785445 3.649269 24.949089 -0.577532 O 4.662664 6.572533 0.955593 -0.637471 O 6.293790 8.405915 32.166249 -0.761610 O 9.218533 4.632438 24.330382 -0.740270 O 5.350779 4.270310 27.323496 -0.728369 O 0.047352 4.525724 15.950313 -0.673610 O 5.630862 5.975985 22.856501 -0.725975 O 5.333652 4.315794 0.226751 -0.678759 O 5.751760 0.012246 29.976482 -0.644407 O 4.773488 6.206907 25.823700 -0.648162 O 9.508691 8.864260 18.551471 -0.634374 O 5.816240 8.670076 29.701142 -0.648382 O 9.475443 0.209929 18.972580 -0.645902 O 6.568835 10.639912 31.038973 -0.691276 O 4.786585 5.935748 30.838136 -0.737951 O 0.515835 2.909269 17.777278 -0.739250 O 8.904197 15.657220 17.618553 -0.677939 O 7.466508 5.209743 21.230372 -0.779125 O 8.136489 8.748799 30.494770 -0.627817 O 2.966051 4.966575 32.299060 -0.624957 O 2.400849 3.713997 16.274243 -0.641291 O 3.061762 5.340949 27.430392 -0.695155 O 7.391954 8.005300 19.623679 -0.713427 O 7.168291 17.427622 18.094730 -0.625574 O 9.642687 7.204070 20.384915 -0.669602 O 7.938014 0.719008 28.923710 -0.704890 O 5.788030 1.682932 28.123603 -0.665814 O 5.117042 6.563786 28.253175 -0.612021 O 5.310480 6.360855 20.436744 -0.685776 O 9.809930 6.773716 25.652017 -0.660512 O 5.363877 3.995652 21.327551 -0.744355 O 9.158084 6.862935 23.212824 -0.701925 O 3.645099 2.324966 18.185430 -0.807205 O 1.669411 6.397592 30.374916 -0.811897 O 5.635899 6.513053 15.302453 -0.643767 O 2.419991 2.445675 24.981482 -0.658412 O 4.004773 8.344686 16.462123 -0.754455 O 1.747995 5.097781 24.949089 -0.577535 O 9.700114 2.174517 0.955593 -0.637513 O 1.256340 0.341135 32.166249 -0.761617 O 4.181083 4.114612 24.330382 -0.740263 O 0.313329 4.476740 27.323496 -0.728400 O 5.084802 4.221326 15.950313 -0.673608 O 0.593412 2.771065 22.856501 -0.725982 O 0.296202 4.431256 0.226751 -0.678784 O 0.714310 8.734804 29.976482 -0.644382 O 9.810938 2.540143 25.823700 -0.648218 O 4.471241 17.376890 18.551471 -0.634358 O 0.778790 0.076974 29.701142 -0.648402 O 4.437993 8.537121 18.972580 -0.645921 O 1.531385 15.601238 31.038973 -0.691288 O 9.824035 2.811302 30.838136 -0.737990 O 5.553285 5.837781 17.777278 -0.739251 O 3.866747 10.583930 17.618553 -0.677958 O 2.429058 3.537307 21.230372 -0.779130 O 3.099039 -0.001749 30.494770 -0.627833 O 8.003501 3.780475 32.299060 -0.625020 O 7.438299 5.033053 16.274243 -0.641288 O 8.099212 3.406101 27.430392 -0.695198 O 2.354504 0.741750 19.623679 -0.713423 O 2.130841 8.813528 18.094730 -0.625598 O 4.605237 1.542980 20.384915 -0.669595 O 2.900564 8.028042 28.923710 -0.704849 O 0.750580 7.064118 28.123603 -0.665792 O 0.079592 2.183264 28.253175 -0.612096 O 0.273030 2.386195 20.436744 -0.685783 O 4.772480 1.973334 25.652017 -0.660516 O 0.326427 4.751398 21.327551 -0.744360 O 4.120634 1.884115 23.212824 -0.701931 O 8.682549 15.169134 14.207570 -0.807222 O 6.706861 11.096508 2.018084 -0.811914 O 0.598449 10.981047 17.090547 -0.643836 O 7.457441 15.048425 7.411518 -0.658411 O 9.042223 9.149414 15.930877 -0.754466 O 6.785445 12.396319 7.443911 -0.577535 O 4.662664 15.319583 31.437407 -0.637458 O 6.293790 17.152965 0.226751 -0.761585 O 9.218533 13.379488 8.062618 -0.740281 O 5.350779 13.017360 5.069505 -0.728359 O 0.047352 13.272774 16.442687 -0.673658 O 5.630862 14.723035 9.536499 -0.725998 O 5.333652 13.062844 32.166249 -0.678753 O 5.751760 8.759296 2.416518 -0.644413 O 4.773488 14.953957 6.569300 -0.648147 O 9.508691 0.117210 13.841529 -0.634366 O 5.816240 17.417126 2.691858 -0.648361 O 9.475443 8.956979 13.420420 -0.645950 O 6.568835 1.892862 1.354027 -0.691259 O 4.786585 14.682798 1.554864 -0.737933 O 0.515835 11.656319 14.615722 -0.739335 O 8.904197 6.910170 14.774447 -0.677977 O 7.466508 13.956793 11.162628 -0.779150 O 8.136489 0.001749 1.898230 -0.627796 O 2.966051 13.713625 0.093940 -0.624931 O 2.400849 12.461047 16.118757 -0.641400 O 3.061762 14.087999 4.962608 -0.695136 O 7.391954 16.752350 12.769321 -0.713437 O 7.168291 8.680572 14.298270 -0.625630 O 9.642687 15.951120 12.008085 -0.669621 O 7.938014 9.466058 3.469290 -0.704891 O 5.788030 10.429982 4.269397 -0.665816 O 5.117042 15.310836 4.139825 -0.611997 O 5.310480 15.107905 11.956256 -0.685826 O 9.809930 15.520766 6.740983 -0.660515 O 5.363877 12.742702 11.065449 -0.744392 O 9.158084 15.609985 9.180176 -0.701939 F 9.655784 6.992392 31.877951 -0.540893 F 6.554730 17.042752 15.240906 -0.576559 F 8.752066 9.138918 0.916722 -0.572071 F 5.752768 10.426484 15.704126 -0.532820 F 4.618334 10.501708 0.515049 -0.540892 F 1.517280 0.451348 17.152093 -0.576560 F 3.714616 8.355182 31.476278 -0.572069 F 0.715318 7.067616 16.688874 -0.532816 F 9.655784 15.739442 0.515049 -0.540890 F 6.554730 8.295702 17.152093 -0.576563 F 8.752066 0.391868 31.476278 -0.572070 F 5.752768 1.679434 16.688874 -0.532814 F 4.618334 1.754658 31.877951 -0.540891 F 1.517280 9.198398 15.240906 -0.576566 F 3.714616 17.102232 0.916722 -0.572067 F 0.715318 15.814666 15.704126 -0.532816 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 Ga 9.464462 10.042313 2.573624 1.517634 63.039904 0.11810045E+04 0.33392995E+05 11.814125 10.181846 0.636001 2.099301 0.999908 39.721014 101.181910 0.658066 0.329179 -1.204756 0.017294 -0.012749 0.032107 0.038632 0.028611 0.028338 -0.035409 -0.045429 -0.077558 -0.067376 0.011597 0.055779 13.772981 14.351928 -1.262296 -1.560966 12.398088 3.832402 14.568926 0.005956 2 Ga 9.718450 8.990568 31.563739 1.526380 73.085102 0.13298453E+04 0.38682662E+05 13.042253 10.808130 0.613909 2.089568 0.999476 40.112083 103.188684 0.639234 0.329406 -1.206148 0.012175 0.003954 -0.026962 0.029846 0.079231 -0.022208 -0.047432 -0.003732 0.045773 -0.090178 -0.010585 0.100763 15.939342 18.462053 -3.357113 -0.135684 16.473531 4.596795 12.882443 0.004890 3 Ga 1.253821 14.697493 0.242948 1.550957 62.628398 0.11387287E+04 0.31917044E+05 11.775831 10.025031 0.640910 2.105494 0.999903 39.222336 99.592386 0.660269 0.330965 -1.202695 -0.022548 -0.059824 -0.002642 0.063987 -0.013775 0.013780 -0.002843 -0.015414 0.171811 -0.045511 -0.014036 0.059547 13.800822 14.273777 1.331127 0.550844 16.664462 -0.965299 10.464226 0.003534 4 Ga 4.088999 11.492399 15.998903 1.546096 63.629522 0.11517600E+04 0.32378494E+05 11.900237 10.080418 0.638690 2.102795 0.999892 39.378507 100.180640 0.658544 0.330846 -1.202645 0.023063 0.062943 0.003538 0.067129 -0.016340 0.017614 -0.003876 -0.006646 0.175783 -0.047222 -0.015193 0.062416 14.006985 14.785850 1.190768 0.745913 16.811155 -1.020625 10.423951 0.002773 5 Ga 5.863693 16.091073 13.564569 1.528419 62.089309 0.11719471E+04 0.33077768E+05 11.718631 10.166032 0.620110 2.095316 0.999887 39.592841 100.811061 0.656223 0.330694 -1.203208 -0.020782 0.008821 -0.040834 0.046659 0.033676 0.034870 -0.033629 -0.039648 -0.063139 -0.072450 0.019811 0.052638 13.597174 14.074673 -1.226173 -1.798179 12.296044 3.653380 14.420805 0.004103 6 Ga 5.627738 17.212620 16.986565 1.522251 72.895525 0.13319759E+04 0.38777751E+05 13.067404 10.859234 0.611127 2.087154 0.999595 40.248836 103.738470 0.633704 0.331996 -1.203242 -0.008455 -0.011319 0.022784 0.026809 0.083402 -0.019055 -0.043540 -0.004802 0.044035 -0.093652 -0.006127 0.099780 15.937404 18.552300 -3.130456 -0.009718 16.451775 4.445104 12.808138 0.002951 7 Ga 4.041546 11.526163 10.765490 1.515777 60.835977 0.10658958E+04 0.29414992E+05 11.552439 9.660582 0.791020 2.146338 0.999952 39.466237 99.756714 0.675973 0.328339 -1.203905 0.047339 0.003507 0.024781 0.053548 -0.042315 -0.001620 0.045283 -0.025808 -0.130315 -0.068228 -0.009865 0.078093 13.716120 13.445799 1.202306 -0.123585 9.871927 -2.222386 17.830634 0.005397 8 Ga 1.267120 14.760472 5.768869 1.505853 53.779296 0.90824726E+03 0.24226119E+05 10.884535 9.060382 0.856217 2.161262 0.999938 39.855422 100.999874 0.677495 0.338938 -1.187243 0.003163 0.045747 -0.028434 0.053956 0.020158 0.068973 0.111566 -0.047767 -0.106418 -0.132368 -0.011171 0.143539 13.003311 13.361379 0.085205 -2.371443 9.524115 -3.506872 16.124438 -0.004710 9 Ga 0.796622 12.240447 7.810924 1.464382 67.502229 0.12624568E+04 0.36342679E+05 12.426860 10.533673 0.729027 2.117042 0.999770 40.944492 105.679426 0.645552 0.329590 -1.202841 -0.033505 -0.068616 0.033172 0.083253 0.046578 -0.033764 0.017571 -0.025281 -0.199207 -0.086372 0.004586 0.081786 14.977418 16.699229 -1.839545 1.667548 9.015465 -0.891050 19.217560 0.000970 10 Ga 4.427012 7.451787 29.819376 1.517624 63.040664 0.11810251E+04 0.33393739E+05 11.814237 10.181951 0.635983 2.099293 0.999908 39.721325 101.183104 0.658061 0.329181 -1.204755 0.017294 0.012749 -0.032105 0.038631 -0.028609 -0.028336 -0.035408 -0.045428 -0.077559 -0.067374 0.011596 0.055778 13.773102 14.352081 1.262326 1.560994 12.398195 3.832435 14.569029 0.005959 11 Ga 4.681000 8.503532 0.829261 1.526377 73.085252 0.13298487E+04 0.38682785E+05 13.042270 10.808144 0.613904 2.089566 0.999476 40.112132 103.188843 0.639233 0.329406 -1.206148 0.012174 -0.003954 0.026963 0.029847 -0.079233 0.022208 -0.047431 -0.003731 0.045776 -0.090180 -0.010583 0.100764 15.939363 18.462120 3.357119 0.135696 16.473496 4.596801 12.882473 0.004890 12 Ga 6.291271 2.796607 32.150053 1.550957 62.628321 0.11387265E+04 0.31916965E+05 11.775818 10.025018 0.640907 2.105494 0.999903 39.222300 99.592262 0.660270 0.330965 -1.202695 -0.022545 0.059823 0.002640 0.063985 0.013777 -0.013782 -0.002843 -0.015413 0.171806 -0.045512 -0.014034 0.059546 13.800801 14.273823 -1.331060 -0.550844 16.664380 -0.965276 10.464199 0.003533 13 Ga 9.126449 6.001701 16.394097 1.546086 63.630323 0.11517794E+04 0.32379192E+05 11.900350 10.080516 0.638678 2.102788 0.999892 39.378813 100.181780 0.658540 0.330847 -1.202644 0.023066 -0.062941 -0.003540 0.067128 0.016336 -0.017611 -0.003876 -0.006645 0.175787 -0.047219 -0.015197 0.062416 14.007125 14.785921 -1.190837 -0.745917 16.811401 -1.020668 10.424053 0.002777 14 Ga 0.826243 1.403027 18.828431 1.528416 62.089695 0.11719566E+04 0.33078111E+05 11.718690 10.166082 0.620106 2.095313 0.999887 39.592981 100.811622 0.656221 0.330694 -1.203207 -0.020782 -0.008821 0.040833 0.046659 -0.033676 -0.034869 -0.033628 -0.039645 -0.063139 -0.072448 0.019811 0.052637 13.597248 14.074758 1.226191 1.798195 12.296104 3.653403 14.420884 0.004104 15 Ga 0.590288 0.281480 15.406435 1.522247 72.895750 0.13319813E+04 0.38777951E+05 13.067434 10.859259 0.611123 2.087152 0.999595 40.248923 103.738779 0.633703 0.331996 -1.203241 -0.008455 0.011317 -0.022783 0.026807 -0.083403 0.019055 -0.043539 -0.004802 0.044036 -0.093653 -0.006126 0.099780 15.937439 18.552342 3.130462 0.009727 16.451804 4.445117 12.808172 0.002951 16 Ga 9.078996 5.967937 21.627510 1.515764 60.836982 0.10659201E+04 0.29415847E+05 11.552585 9.660710 0.791004 2.146328 0.999952 39.466648 99.758263 0.675966 0.328341 -1.203903 0.047339 -0.003507 -0.024782 0.053549 0.042313 0.001621 0.045283 -0.025806 -0.130313 -0.068226 -0.009864 0.078091 13.716289 13.445985 -1.202336 0.123610 9.872029 -2.222406 17.830854 0.005402 17 Ga 6.304570 2.733628 26.624131 1.505856 53.778873 0.90823802E+03 0.24225803E+05 10.884466 9.060326 0.856238 2.161270 0.999938 39.855261 100.999202 0.677499 0.338937 -1.187244 0.003165 -0.045749 0.028436 0.053959 -0.020158 -0.068972 0.111566 -0.047765 -0.106423 -0.132368 -0.011169 0.143537 13.003227 13.361312 -0.085193 2.371435 9.524044 -3.506842 16.124325 -0.004711 18 Ga 5.834072 5.253653 24.582076 1.464372 67.502987 0.12624776E+04 0.36343442E+05 12.426965 10.533772 0.729027 2.117038 0.999770 40.944814 105.680618 0.645548 0.329591 -1.202840 -0.033505 0.068615 -0.033172 0.083252 -0.046577 0.033763 0.017571 -0.025281 -0.199204 -0.086370 0.004586 0.081784 14.977528 16.699344 1.839559 -1.667550 9.015530 -0.891069 19.217711 0.000972 19 Ga 9.464462 1.295263 29.819376 1.517633 63.040044 0.11810073E+04 0.33393097E+05 11.814146 10.181860 0.635996 2.099300 0.999908 39.721053 101.182077 0.658065 0.329180 -1.204756 0.017294 -0.012749 -0.032107 0.038633 0.028610 -0.028337 0.035410 -0.045428 -0.077552 -0.067375 0.011597 0.055778 13.773008 14.351952 -1.262293 1.560966 12.398110 -3.832414 14.568960 0.005956 20 Ga 9.718450 0.243518 0.829261 1.526378 73.085373 0.13298520E+04 0.38682914E+05 13.042294 10.808165 0.613901 2.089564 0.999476 40.112174 103.189065 0.639232 0.329406 -1.206147 0.012174 0.003955 0.026961 0.029845 0.079233 0.022208 0.047432 -0.003733 0.045771 -0.090180 -0.010585 0.100765 15.939395 18.462097 -3.357122 0.135681 16.473607 -4.596818 12.882480 0.004892 21 Ga 1.253821 5.950443 32.150053 1.550958 62.628342 0.11387261E+04 0.31916951E+05 11.775822 10.025017 0.640909 2.105494 0.999903 39.222293 99.592244 0.660270 0.330965 -1.202695 -0.022547 -0.059824 0.002642 0.063986 -0.013776 -0.013780 0.002841 -0.015412 0.171810 -0.045511 -0.014035 0.059546 13.800819 14.273790 1.331119 -0.550839 16.664451 0.965309 10.464216 0.003535 22 Ga 4.088999 2.745349 16.394097 1.546085 63.630462 0.11517829E+04 0.32379317E+05 11.900371 10.080535 0.638679 2.102787 0.999892 39.378863 100.181978 0.658539 0.330847 -1.202644 0.023066 0.062942 -0.003539 0.067128 -0.016337 -0.017612 0.003877 -0.006641 0.175785 -0.047219 -0.015197 0.062416 14.007146 14.785958 1.190821 -0.745922 16.811421 1.020653 10.424061 0.002776 23 Ga 5.863693 7.344023 18.828431 1.528417 62.089595 0.11719546E+04 0.33078038E+05 11.718675 10.166072 0.620103 2.095313 0.999887 39.592947 100.811488 0.656221 0.330694 -1.203207 -0.020781 0.008822 0.040833 0.046659 0.033675 -0.034870 0.033629 -0.039648 -0.063138 -0.072449 0.019811 0.052638 13.597230 14.074756 -1.226193 1.798205 12.296082 -3.653393 14.420851 0.004103 24 Ga 5.627738 8.465570 15.406435 1.522256 72.894880 0.13319579E+04 0.38777082E+05 13.067317 10.859149 0.611125 2.087156 0.999595 40.248605 103.737578 0.633708 0.331996 -1.203242 -0.008458 -0.011317 -0.022785 0.026810 0.083404 0.019056 0.043540 -0.004798 0.044036 -0.093654 -0.006127 0.099781 15.937309 18.552259 -3.130431 0.009736 16.451571 -4.445070 12.808096 0.002949 25 Ga 4.041546 2.779113 21.627510 1.515764 60.836986 0.10659201E+04 0.29415847E+05 11.552587 9.660711 0.791000 2.146327 0.999952 39.466643 99.758262 0.675966 0.328341 -1.203903 0.047339 0.003507 -0.024782 0.053549 -0.042313 0.001622 -0.045283 -0.025806 -0.130309 -0.068226 -0.009865 0.078091 13.716291 13.445986 1.202340 0.123608 9.872026 2.222396 17.830861 0.005402 26 Ga 1.267120 6.013422 26.624131 1.505854 53.778967 0.90824078E+03 0.24225899E+05 10.884482 9.060342 0.856234 2.161268 0.999938 39.855339 100.999492 0.677498 0.338937 -1.187243 0.003163 0.045747 0.028435 0.053957 0.020158 -0.068974 -0.111566 -0.047765 -0.106422 -0.132370 -0.011169 0.143539 13.003240 13.361311 0.085203 2.371424 9.524069 3.506842 16.124340 -0.004710 27 Ga 0.796622 3.493397 24.582076 1.464379 67.502475 0.12624641E+04 0.36342948E+05 12.426895 10.533708 0.729035 2.117043 0.999770 40.944608 105.679848 0.645550 0.329591 -1.202841 -0.033506 -0.068616 -0.033173 0.083254 0.046580 0.033764 -0.017571 -0.025282 -0.199208 -0.086373 0.004586 0.081787 14.977454 16.699249 -1.839540 -1.667567 9.015484 0.891045 19.217628 0.000968 28 Ga 4.427012 16.198837 2.573624 1.517621 63.041042 0.11810344E+04 0.33394075E+05 11.814295 10.182000 0.635979 2.099290 0.999908 39.721467 101.183666 0.658058 0.329181 -1.204754 0.017292 0.012749 0.032106 0.038631 -0.028607 0.028336 0.035407 -0.045431 -0.077560 -0.067372 0.011595 0.055777 13.773173 14.352150 1.262341 -1.561003 12.398261 -3.832469 14.569110 0.005961 29 Ga 4.681000 17.250582 31.563739 1.526376 73.085444 0.13298534E+04 0.38682965E+05 13.042301 10.808171 0.613901 2.089564 0.999476 40.112192 103.189110 0.639232 0.329406 -1.206147 0.012174 -0.003953 -0.026962 0.029845 -0.079233 -0.022209 0.047432 -0.003731 0.045775 -0.090180 -0.010584 0.100764 15.939403 18.462152 3.357130 -0.135709 16.473548 -4.596821 12.882510 0.004892 30 Ga 6.291271 11.543657 0.242948 1.550959 62.628180 0.11387238E+04 0.31916868E+05 11.775799 10.025005 0.640909 2.105495 0.999903 39.222258 99.592110 0.660271 0.330965 -1.202695 -0.022546 0.059825 -0.002640 0.063986 0.013779 0.013781 0.002843 -0.015415 0.171810 -0.045514 -0.014032 0.059547 13.800773 14.273786 -1.331046 0.550846 16.664342 0.965271 10.464192 0.003532 31 Ga 9.126449 14.748751 15.998903 1.546090 63.629981 0.11517699E+04 0.32378849E+05 11.900300 10.080467 0.638688 2.102792 0.999892 39.378668 100.181210 0.658542 0.330847 -1.202645 0.023065 -0.062944 0.003539 0.067130 0.016337 0.017613 0.003876 -0.006644 0.175782 -0.047219 -0.015196 0.062415 14.007072 14.785910 -1.190831 0.745917 16.811315 1.020644 10.423992 0.002775 32 Ga 0.826243 10.150077 13.564569 1.528432 62.088379 0.11719224E+04 0.33076877E+05 11.718493 10.165906 0.620125 2.095325 0.999887 39.592452 100.809589 0.656230 0.330693 -1.203209 -0.020782 -0.008820 -0.040836 0.046661 -0.033677 0.034871 0.033630 -0.039648 -0.063138 -0.072451 0.019812 0.052639 13.597020 14.074524 1.226136 -1.798154 12.295898 -3.653318 14.420637 0.004097 33 Ga 0.590288 9.028530 16.986565 1.522256 72.895008 0.13319617E+04 0.38777227E+05 13.067336 10.859169 0.611127 2.087156 0.999595 40.248655 103.737787 0.633707 0.331996 -1.203242 -0.008457 0.011319 0.022784 0.026810 -0.083403 -0.019055 0.043540 -0.004802 0.044035 -0.093653 -0.006127 0.099780 15.937330 18.552233 3.130432 -0.009700 16.451691 -4.445069 12.808067 0.002950 34 Ga 9.078996 14.714987 10.765490 1.515774 60.836359 0.10659056E+04 0.29415338E+05 11.552499 9.660637 0.791012 2.146333 0.999952 39.466394 99.757344 0.675969 0.328340 -1.203904 0.047339 -0.003508 0.024783 0.053549 0.042313 -0.001620 -0.045283 -0.025807 -0.130314 -0.068227 -0.009864 0.078091 13.716181 13.445890 -1.202336 -0.123597 9.871967 2.222364 17.830686 0.005399 35 Ga 6.304570 11.480678 5.768869 1.505854 53.778953 0.90823944E+03 0.24225850E+05 10.884474 9.060331 0.856235 2.161269 0.999938 39.855293 100.999292 0.677499 0.338937 -1.187244 0.003162 -0.045749 -0.028434 0.053959 -0.020156 0.068971 -0.111564 -0.047767 -0.106428 -0.132367 -0.011168 0.143535 13.003240 13.361335 -0.085192 -2.371445 9.524048 3.506843 16.124338 -0.004712 36 Ga 5.834072 14.000703 7.810924 1.464374 67.502832 0.12624729E+04 0.36343272E+05 12.426948 10.533753 0.729018 2.117036 0.999770 40.944737 105.680366 0.645548 0.329591 -1.202840 -0.033506 0.068614 0.033174 0.083253 -0.046577 -0.033764 -0.017569 -0.025282 -0.199209 -0.086371 0.004586 0.081785 14.977512 16.699341 1.839565 1.667537 9.015520 0.891068 19.217674 0.000970 37 P 9.465369 12.016697 0.117587 1.558255 66.485493 0.10724339E+04 0.31007380E+05 13.022074 10.231171 0.587669 1.990315 0.999666 43.825313 131.373600 0.578762 0.366026 -1.120001 0.042915 0.061138 -0.027253 0.079513 -0.061572 0.003704 0.009185 0.050009 0.209930 -0.101989 0.031359 0.070630 15.710101 16.019828 3.091420 -0.337893 20.460624 0.856878 10.649852 -0.018015 38 P 1.668403 8.372676 1.511457 1.534716 64.380485 0.10828870E+04 0.31481126E+05 12.865473 10.323880 0.529923 1.969196 0.999928 44.749644 135.852885 0.570828 0.369091 -1.114278 0.021673 -0.003785 0.079778 0.082756 0.047759 0.005955 -0.087228 -0.118109 0.147948 -0.110630 -0.022514 0.133144 15.378786 18.886125 -2.091394 -0.791656 15.187686 3.986044 12.062546 -0.012983 39 P 1.466905 16.306251 3.010281 1.577222 66.198386 0.10687637E+04 0.30968615E+05 13.125875 10.290493 0.455352 1.951319 0.999876 44.158023 133.835085 0.568911 0.371554 -1.112431 -0.026133 0.016272 0.034137 0.045968 0.040800 -0.024921 0.053402 -0.073385 -0.244619 -0.109558 0.005098 0.104460 15.842801 15.704069 -1.901831 0.797552 13.598604 -5.102963 18.225730 -0.010871 40 P 3.613867 0.325390 14.637749 1.512546 66.019924 0.11330635E+04 0.33276401E+05 13.051403 10.540057 0.536292 1.966093 0.999935 45.306992 137.723997 0.567232 0.367674 -1.116642 -0.025196 -0.001250 -0.087092 0.090672 0.056251 0.005129 -0.091477 -0.103499 0.129977 -0.112865 -0.021608 0.134473 15.540689 19.381136 -2.094111 -0.804070 15.102963 3.829577 12.137969 -0.014190 41 P 5.955273 14.194713 16.076970 1.568822 66.241950 0.10615026E+04 0.30622053E+05 13.003453 10.186303 0.582234 1.989491 0.999603 43.680272 130.920006 0.579228 0.366559 -1.119256 -0.036024 -0.068833 0.021946 0.080730 -0.052119 0.001052 0.004215 0.051080 0.187029 -0.089324 0.026819 0.062506 15.728851 16.214436 2.843285 -0.379578 20.310071 1.019458 10.662045 -0.017858 42 P 3.770028 9.849178 13.262666 1.546861 65.740396 0.11214260E+04 0.32872931E+05 13.059995 10.530050 0.500356 1.957222 0.999918 44.988412 136.942876 0.563530 0.370784 -1.113507 0.014682 -0.038129 -0.036867 0.055033 0.045656 -0.034621 0.066478 -0.074704 -0.178263 -0.112501 0.008781 0.103720 15.477067 15.828489 -2.223024 1.377261 13.646068 -4.549834 16.956645 -0.009557 43 P 3.882866 11.366791 7.817403 1.522086 65.146178 0.11264212E+04 0.33075461E+05 12.968488 10.539031 0.459953 1.944154 0.999945 45.427459 138.662204 0.564117 0.369770 -1.113616 -0.017415 -0.084166 -0.031278 0.091463 -0.006627 0.046334 -0.003825 -0.200884 -0.143303 -0.110722 -0.013999 0.124721 15.269389 17.051653 0.127750 -2.012547 9.787581 -0.246859 18.968932 -0.002787 44 P 9.598357 11.922229 5.165064 1.540329 66.898921 0.10689509E+04 0.30956749E+05 13.133797 10.213362 0.563374 1.982540 0.999910 44.392764 134.244668 0.577960 0.365941 -1.117345 0.002179 0.008865 -0.038683 0.039746 -0.055308 -0.029298 -0.087261 -0.046853 -0.034034 -0.115417 0.010950 0.104467 15.872010 16.736540 1.863112 1.847545 12.233799 4.339812 18.645690 -0.018201 45 P 0.891629 12.074428 10.924863 1.603529 67.034468 0.10472897E+04 0.30149665E+05 13.150375 10.136317 0.618245 1.999883 0.999635 43.585075 131.056435 0.578317 0.367896 -1.116781 -0.014521 0.015714 0.030041 0.036881 0.074210 0.028432 0.080445 -0.018284 -0.144977 -0.100317 -0.033951 0.134268 15.954128 15.335421 -1.814327 0.395691 12.012922 -3.503199 20.514039 -0.007865 46 P 4.427919 5.477403 32.275413 1.558232 66.486934 0.10724671E+04 0.31008583E+05 13.022267 10.231341 0.587629 1.990298 0.999666 43.825957 131.376107 0.578756 0.366026 -1.120001 0.042918 -0.061138 0.027253 0.079514 0.061572 -0.003703 0.009185 0.050015 0.209924 -0.101990 0.031362 0.070628 15.710325 16.020064 -3.091521 0.337889 20.460941 0.856893 10.649971 -0.018008 47 P 6.705853 9.121424 30.881543 1.534707 64.380973 0.10829006E+04 0.31481620E+05 12.865545 10.323955 0.529905 1.969189 0.999928 44.749874 135.853816 0.570825 0.369092 -1.114277 0.021673 0.003783 -0.079778 0.082756 -0.047757 -0.005956 -0.087230 -0.118111 0.147941 -0.110629 -0.022516 0.133145 15.378853 18.886219 2.091435 0.791677 15.187733 3.986059 12.062608 -0.012974 48 P 6.504355 1.187849 29.382719 1.577247 66.196894 0.10687300E+04 0.30967387E+05 13.125669 10.290317 0.455396 1.951337 0.999876 44.157343 133.832374 0.568917 0.371553 -1.112432 -0.026131 -0.016275 -0.034140 0.045969 -0.040798 0.024922 0.053405 -0.073391 -0.244608 -0.109557 0.005097 0.104460 15.842557 15.703860 1.901825 -0.797566 13.598396 -5.102854 18.225414 -0.010884 49 P 8.651317 17.168710 17.755251 1.512550 66.019829 0.11330611E+04 0.33276309E+05 13.051393 10.540047 0.536303 1.966097 0.999935 45.306924 137.723738 0.567233 0.367674 -1.116642 -0.025196 0.001249 0.087093 0.090673 -0.056249 -0.005130 -0.091475 -0.103503 0.129976 -0.112864 -0.021608 0.134472 15.540681 19.381127 2.094114 0.804077 15.102946 3.829580 12.137969 -0.014210 50 P 0.917823 3.299387 16.316030 1.568811 66.242710 0.10615196E+04 0.30622676E+05 13.003567 10.186400 0.582203 1.989480 0.999603 43.680606 130.921405 0.579224 0.366560 -1.119255 -0.036024 0.068832 -0.021945 0.080729 0.052121 -0.001051 0.004214 0.051083 0.187026 -0.089326 0.026821 0.062505 15.728990 16.214522 -2.843346 0.379582 20.310329 1.019448 10.662121 -0.017855 51 P 8.807478 7.644922 19.130334 1.546828 65.742420 0.11214770E+04 0.32874812E+05 13.060288 10.530320 0.500292 1.957197 0.999918 44.989363 136.946764 0.563520 0.370787 -1.113504 0.014680 0.038130 0.036864 0.055031 -0.045656 0.034622 0.066476 -0.074700 -0.178265 -0.112500 0.008783 0.103718 15.477394 15.828818 2.223061 -1.377302 13.646335 -4.549940 16.957029 -0.009553 52 P 8.920316 6.127309 24.575597 1.522078 65.146657 0.11264354E+04 0.33075983E+05 12.968554 10.539103 0.459948 1.944151 0.999945 45.427699 138.663152 0.564115 0.369771 -1.113616 -0.017415 0.084163 0.031278 0.091460 0.006628 -0.046335 -0.003826 -0.200880 -0.143298 -0.110721 -0.013997 0.124718 15.269449 17.051683 -0.127756 2.012569 9.787635 -0.246866 18.969029 -0.002793 53 P 4.560907 5.571871 27.227936 1.540307 66.900331 0.10689835E+04 0.30957934E+05 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0.78760237E+04 5.978878 5.758268 0.858395 2.418990 0.999119 22.883395 53.376537 0.843813 0.338520 -1.178105 0.102080 0.039613 0.009536 0.109911 -0.009348 0.003112 0.001820 0.001662 -0.003580 -0.010125 0.000036 0.010089 6.423577 6.697094 -1.376955 0.032069 8.236170 -0.493019 4.337467 0.016919 225 F 4.618334 10.501708 0.515049 -0.540892 21.914373 0.36909179E+03 0.79227570E+04 5.955065 5.767913 0.848055 2.412148 0.998986 22.989210 53.627967 0.844170 0.338014 -1.178708 -0.097162 0.036095 -0.007072 0.103891 0.010305 0.003225 -0.001877 0.003690 -0.006341 -0.010836 -0.000812 0.011648 6.364269 6.641493 1.292249 0.049677 8.105603 0.487281 4.345710 0.016790 226 F 1.517280 0.451348 17.152093 -0.576560 27.925506 0.50413256E+03 0.11731460E+05 7.185715 6.889733 0.199666 2.172940 0.996625 24.506012 60.066736 0.745431 0.353095 -1.162664 0.063218 -0.072573 0.016781 0.097698 -0.023064 0.009903 0.003380 -0.008538 -0.003544 -0.026657 0.002024 0.024633 7.818403 8.304344 0.547833 0.809079 6.955296 2.381899 8.195569 0.015705 227 F 3.714616 8.355182 31.476278 -0.572069 27.436675 0.49158282E+03 0.11371060E+05 7.100822 6.801548 0.203861 2.175008 0.996858 24.427212 59.754591 0.750329 0.352899 -1.162467 -0.068306 0.073787 -0.013832 0.101497 -0.024034 0.006416 0.005445 -0.002591 -0.002299 -0.026436 0.001975 0.024461 7.724410 8.297402 0.375504 0.504328 6.807963 2.344134 8.067866 0.016151 228 F 0.715318 7.067616 16.688874 -0.532816 21.983825 0.36730987E+03 0.78760611E+04 5.978896 5.758283 0.858382 2.418986 0.999119 22.883405 53.376617 0.843811 0.338520 -1.178104 0.102079 -0.039614 -0.009534 0.109911 0.009349 -0.003112 0.001820 0.001660 -0.003580 -0.010125 0.000036 0.010089 6.423600 6.697107 1.376961 -0.032070 8.236213 -0.493026 4.337479 0.016922 229 F 9.655784 15.739442 0.515049 -0.540890 21.914344 0.36909113E+03 0.79227387E+04 5.955057 5.767906 0.848072 2.412154 0.998986 22.989193 53.627898 0.844171 0.338013 -1.178709 -0.097163 -0.036095 -0.007071 0.103892 -0.010305 0.003225 0.001876 0.003688 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0.338521 -1.178104 0.102079 0.039614 -0.009534 0.109911 -0.009349 -0.003112 -0.001820 0.001659 -0.003582 -0.010125 0.000036 0.010090 6.423617 6.697123 -1.376969 -0.032071 8.236240 0.493027 4.337488 0.016925 233 F 4.618334 1.754658 31.877951 -0.540891 21.914480 0.36909411E+03 0.79228201E+04 5.955088 5.767934 0.848050 2.412145 0.998986 22.989242 53.628100 0.844168 0.338014 -1.178708 -0.097162 0.036094 0.007072 0.103890 0.010306 -0.003225 0.001877 0.003689 -0.006342 -0.010836 -0.000813 0.011649 6.364294 6.641518 1.292255 -0.049677 8.105640 -0.487283 4.345724 0.016787 234 F 1.517280 9.198398 15.240906 -0.576566 27.925377 0.50412992E+03 0.11731379E+05 7.185682 6.889707 0.199682 2.172946 0.996624 24.505977 60.066529 0.745434 0.353094 -1.162665 0.063220 -0.072576 -0.016780 0.097702 -0.023065 -0.009903 -0.003379 -0.008540 -0.003549 -0.026657 0.002022 0.024635 7.818363 8.304317 0.547829 -0.809078 6.955254 -2.381876 8.195518 0.015699 235 F 3.714616 17.102232 0.916722 -0.572067 27.436731 0.49158393E+03 0.11371093E+05 7.100837 6.801560 0.203854 2.175006 0.996858 24.427219 59.754655 0.750328 0.352899 -1.162467 -0.068305 0.073787 0.013832 0.101496 -0.024033 -0.006416 -0.005445 -0.002591 -0.002297 -0.026436 0.001976 0.024460 7.724429 8.297419 0.375505 -0.504329 6.807981 -2.344144 8.067888 0.016152 236 F 0.715318 15.814666 15.704126 -0.532816 21.983868 0.36731072E+03 0.78760836E+04 5.978904 5.758289 0.858379 2.418984 0.999119 22.883425 53.376676 0.843810 0.338520 -1.178105 0.102079 -0.039612 0.009535 0.109910 0.009349 0.003112 -0.001821 0.001659 -0.003579 -0.010126 0.000037 0.010089 6.423609 6.697111 1.376965 0.032071 8.236233 0.493028 4.337482 0.016922 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.743074 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= 502984 The rms potential error without charges in kcal/mol is= 2.65059 The rms potential error with partial charges in kcal/mol is= 1.21685 The RRMSE value at monopole order= 0.45909 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22833 The RRMSE value at monopole order with cloud penetration is= 0.46342 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25117 The RRMSE value at dipole order= 0.09476 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23721 The RRMSE value at dipole order with cloud penetration= 0.08949 ****************************************************** 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.