96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.348700 0.000000 0.000000 }, { -0.000052 14.802200 0.000000 }, { -4.174333 -7.401172 13.665299 }] Al 1.935203 6.015574 7.615944 1.818555 Al 1.995305 8.877446 4.770556 1.804537 Al 1.963585 6.021619 12.149271 1.820058 Al 1.976980 -4.053043 9.969656 1.809724 Al 6.109570 1.385454 6.049355 1.822281 Al -2.179011 -1.476418 8.894743 1.802633 Al 6.137958 1.379409 1.516028 1.820310 Al 6.151279 11.454071 3.695643 1.809402 Al 1.935230 -1.385518 6.049355 1.820560 Al 1.995328 1.476325 8.894743 1.804748 Al 1.963566 13.422775 1.516028 1.821787 Al 1.976958 3.348090 3.695643 1.810478 Al -2.239157 8.786546 7.615944 1.820976 Al 6.169665 5.924703 4.770556 1.806738 Al -2.210723 -6.021747 12.149271 1.822231 Al -2.197399 4.052938 9.969656 1.810899 P 2.985459 8.850935 7.708322 1.839241 P 3.016361 5.995310 4.663967 1.828295 P 3.024713 4.145304 9.852134 1.845717 P 2.982168 -5.904514 12.220877 1.830070 P -1.188854 -1.449907 5.956977 1.838705 P -1.157976 1.405718 9.001332 1.826606 P -1.149630 3.255724 3.813165 1.843262 P 7.156458 13.305542 1.444422 1.833431 P 2.985486 1.449844 5.956977 1.839669 P 3.016384 -1.405812 9.001332 1.830085 P 3.024691 11.546436 3.813165 1.844301 P 2.982149 1.496643 1.444422 1.834045 P -1.188881 5.951184 7.708322 1.840513 P -1.157999 8.806840 4.663967 1.832284 P -1.149608 -4.145408 9.852134 1.845039 P -1.192223 5.904385 12.220877 1.833998 O 2.328416 9.184731 6.398093 -0.926419 O 2.473688 7.519474 8.252474 -0.919884 O 2.780076 9.945552 8.712995 -0.904800 O 4.442308 8.752502 7.438569 -0.928113 O 2.583064 5.744702 6.066846 -0.936092 O 2.421103 5.005345 3.679792 -0.878698 O 4.494081 5.883850 4.618324 -0.919248 O 2.632316 7.393677 4.216018 -0.899946 O 2.605613 2.684919 9.943691 -0.891906 O 2.412752 4.744060 8.621710 -0.919349 O 4.501598 4.220056 9.710835 -0.923820 O 2.560522 4.813617 11.105242 -0.898953 O 2.441126 7.593467 11.614958 -0.928290 O 6.743239 1.684490 -0.023504 -0.919370 O 2.432820 -4.714561 11.462179 -0.888322 O 4.460723 -5.904662 12.169769 -0.915253 O -1.845896 -1.783703 7.267206 -0.925061 O 6.648067 -0.118446 5.412825 -0.919962 O -1.394227 -2.544524 4.952304 -0.905735 O 0.267994 -1.351474 6.226730 -0.928642 O -1.591273 1.656326 7.598453 -0.937198 O -1.753242 2.395683 9.985507 -0.878236 O 0.319744 1.517178 9.046975 -0.917651 O -1.542011 0.007351 9.449281 -0.898776 O 6.779960 4.716109 3.721608 -0.891826 O 6.587112 2.656968 5.043589 -0.919381 O 0.327255 3.180972 3.954464 -0.922996 O 6.734886 2.587411 2.560057 -0.898722 O 6.615509 -0.192439 2.050341 -0.929641 O 6.743199 13.117710 0.023504 -0.920518 O 6.607117 12.115589 2.203120 -0.888321 O 0.286313 13.305690 1.495530 -0.914976 O 2.328441 1.783627 7.267206 -0.925527 O 2.473716 0.118389 5.412825 -0.920095 O 2.780105 2.544472 4.952304 -0.906070 O 4.442334 1.351408 6.226730 -0.929424 O 2.583089 -1.656406 7.598453 -0.938573 O 2.421125 -2.395789 9.985507 -0.878849 O 4.494105 -1.517273 9.046975 -0.917560 O 2.632339 -0.007451 9.449281 -0.900179 O 2.605591 10.086051 3.721608 -0.891584 O 2.412780 -2.657021 5.043589 -0.919571 O 4.501576 11.621186 3.954464 -0.923185 O 2.560502 12.214762 2.560057 -0.898996 O 2.441158 0.192418 2.050341 -0.930090 O 2.568889 1.684490 0.023504 -0.921891 O 2.432800 2.686588 2.203120 -0.889247 O 4.460704 1.496495 1.495530 -0.914754 O -1.845922 5.617401 6.398093 -0.925913 O -1.700661 7.282639 8.252474 -0.921055 O -1.394256 4.856556 8.712995 -0.906441 O 0.267967 6.049620 7.438569 -0.928040 O -1.591298 9.057434 6.066846 -0.938751 O 6.595436 9.796817 3.679792 -0.880062 O 0.319721 8.918301 4.618324 -0.917456 O 6.806666 7.408479 4.216018 -0.901709 O -1.568718 -2.685023 9.943691 -0.891465 O -1.761617 10.058049 8.621710 -0.920377 O 0.327277 -4.220158 9.710835 -0.923470 O -1.613794 -4.813734 11.105242 -0.898672 O -1.733223 7.208610 11.614958 -0.929710 O 2.568849 13.117710 -0.023504 -0.921815 O -1.741563 4.714440 11.462179 -0.889576 O 0.286332 5.904533 12.169769 -0.914968 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 Al 1.935203 6.015574 7.615944 1.818555 34.802364 0.48477789E+03 0.11992103E+05 11.002412 8.764443 -0.556637 1.799533 0.999542 26.383234 84.053404 0.416693 0.594206 -0.950927 -0.001562 -0.026433 0.003959 0.026773 -0.007386 0.002974 0.039980 -0.006674 -0.015374 -0.041221 0.000158 0.041062 12.381159 14.020658 0.106338 0.008875 12.123117 -0.768464 10.999701 0.000002 2 Al 1.995305 8.877446 4.770556 1.804537 38.157558 0.52390119E+03 0.13195080E+05 11.685317 9.118677 -0.572188 1.789276 0.999720 26.807940 85.779187 0.408600 0.595176 -0.951890 -0.007652 0.012807 -0.029757 0.033287 -0.006809 -0.008702 0.041427 0.026653 0.143005 -0.054248 -0.011771 0.066020 13.648578 14.118553 -0.278840 0.315961 16.232053 -1.891536 10.595128 -0.000003 3 Al 1.963585 6.021619 12.149271 1.820058 38.909295 0.50440727E+03 0.12578729E+05 11.768935 8.929921 -0.592423 1.786311 0.999562 26.397530 83.927980 0.414291 0.592850 -0.953239 -0.005565 -0.030779 -0.013125 0.033920 -0.006910 0.002268 -0.050777 -0.020690 -0.016989 -0.048065 -0.008055 0.056120 13.975778 14.278483 0.047571 0.328896 11.282533 2.291130 16.366317 -0.000001 4 Al 1.976980 -4.053043 9.969656 1.809724 38.632065 0.50978039E+03 0.12726192E+05 11.694195 8.950046 -0.525287 1.806822 0.999601 26.312874 83.269550 0.416382 0.589249 -0.956212 -0.005285 0.014501 0.017419 0.023273 0.000496 -0.004289 0.038116 0.016850 0.086689 -0.043224 -0.006091 0.049315 13.805818 14.071210 -0.253252 0.181408 14.118102 -2.939660 13.228143 -0.000002 5 Al 6.109570 1.385454 6.049355 1.822281 34.665092 0.48247116E+03 0.11925978E+05 10.997520 8.760839 -0.571016 1.796253 0.999567 26.335973 83.989635 0.415367 0.596556 -0.949578 -0.002295 0.026855 -0.003720 0.027209 0.007272 -0.002720 0.039875 -0.006529 -0.014471 -0.040964 -0.000009 0.040972 12.375579 14.012256 -0.106134 -0.009886 12.120306 -0.769428 10.994174 0.000002 6 Al -2.179011 -1.476418 8.894743 1.802633 38.180724 0.52434726E+03 0.13202587E+05 11.665772 9.105098 -0.554507 1.794052 0.999668 26.801011 85.606352 0.410284 0.592900 -0.953274 -0.007819 -0.012646 0.030009 0.033491 0.006302 0.008804 0.041433 0.027384 0.142698 -0.054470 -0.011405 0.065875 13.623472 14.094879 0.277828 -0.315866 16.196344 -1.886572 10.579194 -0.000003 7 Al 6.137958 1.379409 1.516028 1.820310 38.893300 0.50408658E+03 0.12568943E+05 11.766941 8.927721 -0.592145 1.786479 0.999551 26.390561 83.904442 0.414291 0.592935 -0.953189 -0.005400 0.030778 0.013537 0.034054 0.006634 -0.002470 -0.050913 -0.021134 -0.016119 -0.047956 -0.008436 0.056392 13.974831 14.275865 -0.046406 -0.329644 11.278605 2.290380 16.370024 -0.000001 8 Al 6.151279 11.454071 3.695643 1.809402 38.635120 0.50977921E+03 0.12724441E+05 11.687504 8.944660 -0.520570 1.808104 0.999595 26.311927 83.224283 0.416939 0.588541 -0.956628 -0.004911 -0.014704 -0.016756 0.022828 -0.000131 0.004626 0.038513 0.016871 0.085506 -0.043476 -0.005966 0.049442 13.797413 14.066825 0.253769 -0.179535 14.107506 -2.931823 13.217909 -0.000003 9 Al 1.935230 -1.385518 6.049355 1.820560 34.759059 0.48406283E+03 0.11976789E+05 11.020053 8.777540 -0.573936 1.794871 0.999594 26.391230 84.243209 0.414756 0.596864 -0.949328 -0.001462 -0.026906 -0.003717 0.027201 -0.007178 -0.002521 -0.039828 -0.005445 -0.014590 -0.041081 0.000452 0.040629 12.401628 14.044438 0.105408 -0.008715 12.141632 0.770833 11.018814 0.000002 10 Al 1.995328 1.476325 8.894743 1.804748 38.157236 0.52394233E+03 0.13194865E+05 11.680101 9.115443 -0.568842 1.790206 0.999704 26.802194 85.724680 0.408960 0.594707 -0.952186 -0.008070 0.012370 0.029448 0.032944 -0.006426 0.008772 -0.041375 0.029100 0.142877 -0.055197 -0.010584 0.065781 13.641585 14.109160 -0.280427 -0.315360 16.225453 1.890291 10.590141 -0.000003 11 Al 1.963566 13.422775 1.516028 1.821787 38.905065 0.50425763E+03 0.12579499E+05 11.788776 8.943309 -0.581322 1.790714 0.999502 26.409938 84.101076 0.412781 0.594806 -0.952043 -0.005029 -0.031094 0.013112 0.034119 -0.007028 -0.002622 0.051694 -0.022159 -0.016512 -0.048580 -0.008936 0.057516 14.001725 14.302178 0.046477 -0.329916 11.299681 -2.297094 16.403315 -0.000001 12 Al 1.976958 3.348090 3.695643 1.810478 38.689683 0.51061077E+03 0.12756844E+05 11.721098 8.968507 -0.537171 1.803265 0.999629 26.350196 83.521328 0.415022 0.590720 -0.955261 -0.004922 0.014523 -0.017302 0.023120 0.000192 0.004537 -0.038015 0.017288 0.086306 -0.043269 -0.005880 0.049150 13.839017 14.107235 -0.254527 -0.180391 14.150651 2.946225 13.259166 -0.000002 13 Al -2.239157 8.786546 7.615944 1.820976 34.759220 0.48406969E+03 0.11977433E+05 11.021400 8.778525 -0.575240 1.794429 0.999607 26.394072 84.263864 0.414652 0.596989 -0.949244 -0.001113 0.026739 0.003990 0.027058 0.007357 0.002539 -0.040268 -0.006410 -0.015390 -0.041438 0.000121 0.041317 12.403321 14.046329 -0.106070 0.010060 12.144942 0.771004 11.018691 0.000002 14 Al 6.169665 5.924703 4.770556 1.806738 38.144075 0.52368709E+03 0.13193613E+05 11.702371 9.131382 -0.586523 1.785400 0.999772 26.814069 85.923672 0.407176 0.597080 -0.950750 -0.008874 -0.012192 -0.029737 0.033342 0.006674 -0.008655 -0.041629 0.028653 0.141674 -0.055096 -0.010578 0.065674 13.669152 14.140751 0.279998 0.316348 16.257987 1.895365 10.608719 -0.000003 15 Al -2.210723 -6.021747 12.149271 1.822231 38.858467 0.50358187E+03 0.12558333E+05 11.780551 8.938135 -0.582360 1.790656 0.999511 26.390245 84.021845 0.412847 0.594915 -0.952007 -0.005628 0.031151 -0.012759 0.034130 0.007022 0.002690 0.051528 -0.021295 -0.017030 -0.048651 -0.008446 0.057097 13.990544 14.293563 -0.047801 0.330610 11.291097 -2.292754 16.386973 -0.000000 16 Al -2.197399 4.052938 9.969656 1.810899 38.549189 0.50838303E+03 0.12682712E+05 11.679637 8.938866 -0.525332 1.807281 0.999611 26.278977 83.136458 0.416562 0.589393 -0.956145 -0.004862 -0.014147 0.017442 0.022978 -0.000441 -0.004359 -0.038016 0.016918 0.086054 -0.043130 -0.005966 0.049095 13.788161 14.053720 0.254481 0.180742 14.097476 2.932339 13.213287 -0.000003 17 P 2.985459 8.850935 7.708322 1.839241 51.800605 0.73508319E+03 0.19510649E+05 11.328124 8.686858 0.542370 2.016358 0.998869 38.935491 115.112485 0.599447 0.384964 -1.096206 0.007546 0.033133 0.014506 0.036948 -0.009717 -0.006306 -0.053030 -0.000647 -0.024613 -0.057338 0.005620 0.051718 12.754476 13.920873 0.211228 -0.044165 12.577948 0.684664 11.764608 -0.000003 18 P 3.016361 5.995310 4.663967 1.828295 57.117237 0.78732861E+03 0.21191100E+05 11.993684 8.901743 0.559292 2.017913 0.998664 39.073892 115.118619 0.602953 0.377420 -1.105181 0.015614 -0.004376 -0.042650 0.045629 -0.002069 0.007278 -0.054585 0.033736 0.192924 -0.071048 -0.015829 0.086877 14.036306 14.432292 -0.143113 -0.185338 16.561347 2.012195 11.115278 -0.000005 19 P 3.024713 4.145304 9.852134 1.845717 57.812428 0.76401747E+03 0.20380486E+05 12.028718 8.730660 0.547345 2.018597 0.998574 38.380611 112.045018 0.613723 0.374130 -1.109194 0.008587 -0.010100 0.016863 0.021450 0.009764 -0.010440 -0.038028 0.024795 0.123120 -0.049593 -0.010172 0.059764 14.267113 14.586716 -0.358202 -0.167004 14.176122 2.940863 14.038501 -0.000004 20 P 2.982168 -5.904514 12.220877 1.830070 58.215165 0.79393133E+03 0.21429131E+05 12.146467 8.950180 0.508226 2.001087 0.998414 39.290443 116.196948 0.599753 0.378366 -1.103683 0.010907 0.041312 -0.004071 0.042921 -0.002016 0.006112 0.068828 -0.013890 -0.007351 -0.066735 -0.005250 0.071985 14.315844 14.717369 -0.221109 -0.229707 11.498854 -1.917415 16.731308 -0.000004 21 P -1.188854 -1.449907 5.956977 1.838705 51.933351 0.73735565E+03 0.19592680E+05 11.360229 8.710458 0.529860 2.011835 0.998934 39.035691 115.600026 0.597383 0.385866 -1.095195 0.008268 -0.033665 -0.014201 0.037462 0.009277 0.006758 -0.052404 0.000299 -0.022874 -0.056765 0.005914 0.050851 12.790921 13.961273 -0.211967 0.045014 12.615677 0.687760 11.795815 -0.000003 22 P -1.157976 1.405718 9.001332 1.826606 57.156654 0.78818682E+03 0.21217947E+05 11.993740 8.903107 0.559206 2.017805 0.998686 39.090262 115.141024 0.603318 0.377125 -1.105503 0.015118 0.004278 0.042087 0.044924 0.001939 -0.006970 -0.054197 0.033538 0.194434 -0.070841 -0.016129 0.086970 14.034580 14.429738 0.143095 0.185808 16.557440 2.011689 11.116563 -0.000005 23 P -1.149630 3.255724 3.813165 1.843262 57.960409 0.76641308E+03 0.20462708E+05 12.051451 8.746122 0.546249 2.017569 0.998586 38.460699 112.370546 0.612924 0.374282 -1.108955 0.008284 0.010682 -0.017715 0.022284 -0.009997 0.010177 -0.037665 0.024645 0.124285 -0.049478 -0.010263 0.059741 14.294994 14.617352 0.358746 0.166450 14.203213 2.948108 14.064418 -0.000004 24 P 7.156458 13.305542 1.444422 1.833431 57.744281 0.78600744E+03 0.21143377E+05 12.046689 8.878096 0.539439 2.011940 0.998338 39.012544 114.846559 0.605500 0.376049 -1.106359 0.010149 -0.041150 0.003937 0.042566 0.002072 -0.006376 0.069216 -0.013879 -0.007307 -0.067161 -0.005220 0.072381 14.197477 14.599597 0.220266 0.227260 11.410424 -1.896282 16.582410 -0.000004 25 P 2.985486 1.449844 5.956977 1.839669 51.696948 0.73324449E+03 0.19445541E+05 11.305426 8.669835 0.549041 2.018939 0.998840 38.863144 114.770928 0.600801 0.384418 -1.096827 0.008140 0.032926 -0.015036 0.037101 -0.008853 0.006767 0.052876 0.000862 -0.024886 -0.057438 0.006414 0.051024 12.728562 13.889309 0.210120 0.045570 12.555233 -0.685843 11.741143 -0.000003 26 P 3.016384 -1.405812 9.001332 1.830085 57.196367 0.78857875E+03 0.21241404E+05 12.021457 8.921692 0.544880 2.013422 0.998709 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0.027039 -0.110789 -0.014904 0.115011 0.006415 0.035077 -0.009829 -0.000250 -0.209574 -0.081616 0.035115 0.046501 13.444807 8.919245 -0.070040 -6.070508 6.399201 0.256018 25.015974 0.000001 95 O -1.741563 4.714440 11.462179 -0.889576 43.345683 0.57464292E+03 0.13925631E+05 9.561353 7.117513 0.408704 2.174223 0.997647 28.823807 73.962408 0.764539 0.330590 -1.172758 -0.006556 -0.072806 0.096286 0.120891 -0.009993 -0.018078 -0.042493 0.000126 -0.089702 -0.061135 0.020580 0.040555 11.763559 7.709536 3.028221 3.877987 11.410018 7.489258 16.171123 -0.000001 96 O 0.286332 5.904533 12.169769 -0.914968 50.444465 0.67574116E+03 0.17081271E+05 10.565609 7.790927 0.254578 2.113518 0.997808 29.699424 78.260990 0.719345 0.336844 -1.165323 -0.020470 -0.037024 -0.000134 0.042306 -0.007646 0.000035 -0.025541 -0.141557 0.122790 -0.091669 0.019865 0.071804 12.569075 24.573429 0.311784 -0.546495 6.065001 0.334836 7.068794 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000089 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 57116 The rms potential error without charges in kcal/mol is= 2.25511 The rms potential error with partial charges in kcal/mol is= 0.89244 The RRMSE value at monopole order= 0.39574 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91488 The RRMSE value at monopole order with cloud penetration is= 0.40569 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20071 The RRMSE value at dipole order= 0.08900 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.17891 The RRMSE value at dipole order with cloud penetration= 0.07934 ****************************************************** 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.