76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.129000 0.000000 0.000000 }, { 0.000000 6.628400 0.000000 }, { 0.000000 0.000000 12.181600 }] O 1.420851 6.148239 0.997551 -0.603709 O 7.418912 6.151089 4.797967 -0.605233 O 7.186986 0.550820 7.045228 -0.597697 O 1.203312 0.562486 10.902167 -0.600538 O 15.736070 2.833376 11.164924 -0.600419 O 9.757364 2.837021 7.346723 -0.602216 O 9.995114 3.865351 5.078265 -0.599621 O 15.972793 3.873571 1.207684 -0.599898 O 15.729389 0.558310 11.195378 -0.600762 O 9.792821 0.569446 7.291662 -0.596692 O 9.985008 6.140218 5.024423 -0.603115 O 15.987695 6.147775 1.247639 -0.601598 O 1.429929 3.877614 0.962346 -0.603286 O 7.388765 3.879072 4.847911 -0.600927 O 7.193837 2.824892 7.093711 -0.605534 O 1.184642 2.833243 10.858800 -0.602604 O 0.005653 5.031221 11.429264 -1.053389 O 8.693310 1.717750 5.359539 -1.054137 O 0.154332 1.717286 0.680830 -1.053876 O 8.585226 5.033077 6.797820 -1.051762 C 3.917745 6.208822 2.375656 -0.093204 C 5.129108 6.209551 3.096197 -0.096505 C 4.679300 0.473268 8.436489 -0.094836 C 3.458688 0.475787 9.148138 -0.093975 C 13.213653 2.894622 9.827262 -0.093135 C 12.004346 2.895617 9.101970 -0.095275 C 12.501943 3.785744 3.681889 -0.095053 C 13.718102 3.788661 2.967560 -0.094345 C 13.215880 0.486790 9.820075 -0.094259 C 12.006915 0.487983 9.092955 -0.095757 C 12.503142 6.194240 3.685299 -0.092743 C 13.718616 6.196692 2.974747 -0.094204 C 3.915176 3.800725 2.381259 -0.093677 C 5.126025 3.800592 3.104846 -0.096777 C 4.678444 2.880172 8.432713 -0.092747 C 3.458516 2.883818 9.140951 -0.094641 C 6.937074 5.009811 4.418997 0.641171 C 1.954419 5.009612 1.296975 0.640667 C 5.738900 5.005635 3.500748 -0.029505 C 3.267014 5.005237 2.041271 -0.030760 C 1.652606 1.691899 10.468989 0.637476 C 6.655816 1.681360 7.378882 0.635894 C 2.839817 1.682951 9.538315 -0.031553 C 5.329860 1.678112 8.101982 -0.030271 C 10.230638 1.696804 7.733123 0.636353 C 15.195136 1.693291 10.877560 0.635315 C 11.398836 1.693225 8.685481 -0.033628 C 13.866953 1.690043 10.158602 -0.029048 C 15.519217 5.004773 1.637085 0.635828 C 10.520118 4.996024 4.737912 0.636454 C 14.329779 4.995626 2.568978 -0.030953 C 11.842305 4.991981 4.006650 -0.031369 H 3.484724 0.525500 2.083054 0.111241 H 5.579429 0.527289 3.355056 0.113462 H 5.122599 6.156856 8.162403 0.111815 H 3.016417 6.155663 9.423320 0.110722 H 13.647359 3.841622 10.113773 0.112644 H 11.559677 3.842616 8.830807 0.111571 H 12.072005 2.840932 3.977536 0.112389 H 14.170993 2.842059 2.706873 0.111441 H 13.653355 6.167527 10.102079 0.112780 H 11.564473 6.169118 8.817529 0.111208 H 12.074061 0.513436 3.983870 0.110687 H 14.171507 0.513370 2.719055 0.112799 H 3.479585 2.855316 2.092190 0.110927 H 5.572749 2.852665 3.368821 0.113797 H 5.121057 3.827371 8.156190 0.112457 H 3.017616 3.831348 9.411991 0.111596 H 8.807047 1.724643 4.504634 0.447604 H 8.601327 5.040699 7.660643 0.447763 H 0.315345 1.723649 1.527938 0.447565 H -0.005995 5.038048 10.566929 0.446841 Al 0.031517 0.054021 -0.013278 1.729585 Al 8.606637 0.046399 6.045850 1.726373 Al 0.030832 3.367492 12.136284 1.729829 Al 8.590022 3.368951 6.090191 1.728980 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 O 1.420851 6.148239 0.997551 -0.603709 42.561436 0.55670830E+03 0.13477333E+05 9.735262 7.241857 0.152874 2.104240 0.998294 27.474301 72.072921 0.716187 0.353267 -1.145521 0.044063 -0.037051 0.016307 0.059835 -0.029220 -0.066888 -0.010272 -0.066548 0.052675 -0.093197 0.030555 0.062642 12.269366 13.264472 -5.897604 4.634679 14.813775 -4.025360 8.729850 0.000001 2 O 7.418912 6.151089 4.797967 -0.605233 42.208348 0.55579095E+03 0.13452352E+05 9.685680 7.241244 0.148020 2.101754 0.998377 27.524987 72.247083 0.715275 0.353790 -1.144861 -0.041322 -0.033197 -0.025334 0.058749 0.027076 -0.072076 0.015058 -0.038575 -0.018265 -0.091398 0.028688 0.062710 12.150326 12.023599 5.244161 4.995968 14.477381 4.697059 9.949997 0.000002 3 O 7.186986 0.550820 7.045228 -0.597697 42.220196 0.55566105E+03 0.13443098E+05 9.677725 7.236695 0.218382 2.126047 0.998470 27.415925 71.851478 0.716333 0.353429 -1.145608 -0.046198 0.036519 0.016377 0.061123 -0.030651 0.063321 0.010694 -0.071398 0.069307 -0.093171 0.031499 0.061671 12.143470 13.268711 -5.777801 -4.638937 14.434855 4.067949 8.726845 0.000001 4 O 1.203312 0.562486 10.902167 -0.600538 42.425925 0.55296366E+03 0.13363447E+05 9.709287 7.215447 0.198339 2.119815 0.998384 27.404784 71.816492 0.717832 0.353070 -1.145738 0.042218 0.035893 -0.023765 0.060295 0.028668 0.073479 -0.012902 -0.042257 -0.020255 -0.093499 0.029100 0.064400 12.222879 11.639339 5.170746 -5.083727 14.784274 -4.938124 10.245024 0.000001 5 O 15.736070 2.833376 11.164924 -0.600419 42.134794 0.55459670E+03 0.13412764E+05 9.668380 7.229797 0.195487 2.118217 0.998392 27.448855 71.957836 0.716570 0.353432 -1.145447 -0.047522 -0.036415 -0.016066 0.061987 0.028879 -0.063103 0.011602 -0.068110 0.070456 -0.091470 0.029957 0.061513 12.132408 13.412506 5.843482 4.543980 14.411609 3.922833 8.573109 0.000001 6 O 9.757364 2.837021 7.346723 -0.602216 42.442403 0.55442395E+03 0.13409284E+05 9.718589 7.227624 0.153114 2.104320 0.998284 27.452775 72.000532 0.716741 0.353330 -1.145381 0.042876 -0.039959 0.023291 0.063068 -0.028269 -0.073419 -0.016079 -0.041776 -0.034275 -0.094921 0.032466 0.062455 12.239568 11.789041 -5.263385 5.008919 14.839529 -4.798074 10.090133 0.000002 7 O 9.995114 3.865351 5.078265 -0.599621 42.444815 0.55440376E+03 0.13403886E+05 9.706674 7.221277 0.211587 2.124019 0.998441 27.401034 71.767911 0.718238 0.352722 -1.146283 0.045747 0.033076 -0.015937 0.058658 0.031247 0.066435 -0.009303 -0.071662 0.062619 -0.095374 0.031407 0.063967 12.229451 13.139368 5.833832 -4.700593 14.731319 -4.139010 8.817666 0.000001 8 O 15.972793 3.873571 1.207684 -0.599898 42.254331 0.55478705E+03 0.13419153E+05 9.683048 7.230633 0.201557 2.120611 0.998382 27.430886 71.926613 0.716555 0.353393 -1.145425 -0.044135 0.034302 0.025958 0.061631 -0.028145 0.072787 0.014108 -0.040297 -0.015397 -0.092405 0.028572 0.063833 12.149342 11.793330 -5.091231 -5.037206 14.480511 4.907838 10.174186 0.000002 9 O 15.729389 0.558310 11.195378 -0.600762 42.354800 0.55694107E+03 0.13481991E+05 9.697303 7.243580 0.212523 2.123967 0.998465 27.445583 71.953371 0.716197 0.353288 -1.145707 -0.048592 0.034487 -0.017179 0.062013 -0.031836 -0.062831 -0.010231 -0.070510 0.067664 -0.092822 0.031299 0.061523 12.175795 13.406216 -5.840685 4.616131 14.464790 -4.017502 8.656379 0.000001 10 O 9.792821 0.569446 7.291662 -0.596692 42.621856 0.55331490E+03 0.13373883E+05 9.741405 7.220571 0.194062 2.119681 0.998398 27.344770 71.661367 0.717165 0.353347 -1.145528 0.042782 0.039574 0.021412 0.062088 0.029445 -0.072778 0.012604 -0.043679 -0.019530 -0.093326 0.029371 0.063955 12.286261 11.621048 5.166992 5.083950 14.936795 5.032663 10.300942 0.000001 11 O 9.985008 6.140218 5.024423 -0.603115 42.266883 0.55480413E+03 0.13421378E+05 9.692695 7.230755 0.188696 2.115472 0.998387 27.485819 72.105491 0.716456 0.353394 -1.145278 0.045580 -0.038003 -0.017445 0.061856 -0.030734 0.066381 0.010800 -0.067603 0.049023 -0.093731 0.031989 0.061742 12.192633 13.243075 -5.856689 -4.605827 14.658335 3.950136 8.676489 0.000001 12 O 15.987695 6.147775 1.247639 -0.601598 41.974747 0.55413251E+03 0.13400978E+05 9.647820 7.229702 0.150583 2.103339 0.998343 27.475956 72.066803 0.716019 0.353719 -1.145023 -0.041409 -0.036890 0.025913 0.061214 0.026722 0.071662 -0.016632 -0.040386 -0.021177 -0.091944 0.030775 0.061169 12.083722 11.826565 5.128800 -4.944097 14.440233 -4.734120 9.984369 0.000002 13 O 1.429929 3.877614 0.962346 -0.603286 42.714979 0.55731292E+03 0.13492654E+05 9.750619 7.241631 0.209799 2.122982 0.998387 27.435024 71.919852 0.716973 0.352862 -1.146103 0.043490 0.035427 0.016124 0.058365 0.029653 -0.066415 0.008879 -0.071160 0.057659 -0.094232 0.031233 0.062999 12.298887 13.224308 5.887671 4.701811 14.862977 4.133165 8.809376 0.000001 14 O 7.388765 3.879072 4.847911 -0.600927 42.284831 0.55399760E+03 0.13394321E+05 9.688058 7.225364 0.201709 2.121085 0.998296 27.415196 71.853131 0.716887 0.353381 -1.145517 -0.043168 0.032567 -0.026727 0.060319 -0.028942 -0.072565 -0.014848 -0.044297 -0.007608 -0.093392 0.030031 0.063360 12.164352 11.835588 -5.144932 5.053393 14.538452 -4.897427 10.119016 0.000001 15 O 7.193837 2.824892 7.093711 -0.605534 42.141795 0.55702759E+03 0.13487200E+05 9.669836 7.244932 0.159123 2.105028 0.998280 27.531459 72.232168 0.715876 0.353365 -1.145425 -0.044248 -0.037487 0.019047 0.061041 0.026893 0.065116 -0.011067 -0.064397 0.062671 -0.090651 0.028398 0.062253 12.121849 13.381861 5.806483 -4.556554 14.384710 -3.899837 8.598978 0.000001 16 O 1.184642 2.833243 10.858800 -0.602604 42.001559 0.55068624E+03 0.13294626E+05 9.644921 7.198752 0.161796 2.107016 0.998279 27.444677 71.882740 0.718940 0.352892 -1.145888 0.041313 -0.038521 -0.024449 0.061550 -0.028707 0.073157 0.015196 -0.042840 -0.030733 -0.094580 0.031945 0.062635 12.111384 11.633131 -5.190564 -4.962086 14.688802 4.733093 10.012220 0.000001 17 O 0.005653 5.031221 11.429264 -1.053389 54.965287 0.87229121E+03 0.23741742E+05 11.675802 9.030258 -0.453592 1.841400 0.996141 33.746253 95.372136 0.641926 0.350566 -1.142142 0.002569 0.003116 -0.000036 0.004039 -0.000137 0.003565 -0.001791 0.120242 0.235757 -0.099432 0.020609 0.078823 15.041293 9.149293 0.014156 -0.051420 25.730034 -0.108865 10.244552 -0.000000 18 O 8.693310 1.717750 5.359539 -1.054137 55.241373 0.87518476E+03 0.23840846E+05 11.721302 9.048718 -0.452871 1.841396 0.996254 33.763081 95.468524 0.640883 0.350837 -1.141892 0.003390 0.002311 0.004234 0.005896 0.001482 -0.005216 -0.002383 0.120057 0.232426 -0.098815 0.020824 0.077991 15.126985 9.247937 0.044043 -0.230527 25.903873 -0.080118 10.229145 -0.000000 19 O 0.154332 1.717286 0.680830 -1.053876 55.235862 0.87373364E+03 0.23792264E+05 11.720757 9.040852 -0.453093 1.841636 0.996228 33.745930 95.412620 0.641178 0.350809 -1.141875 0.002196 0.002643 -0.001207 0.003642 -0.000477 0.006084 0.001095 0.118414 0.226509 -0.096968 0.020782 0.076185 15.139515 9.275719 -0.009444 0.359870 25.975284 0.103213 10.167541 -0.000000 20 O 8.585226 5.033077 6.797820 -1.051762 55.059181 0.87251865E+03 0.23752892E+05 11.704316 9.043854 -0.462744 1.839149 0.996222 33.724224 95.364574 0.640030 0.351531 -1.141193 0.001355 0.002525 0.001747 0.003356 -0.001361 -0.002549 0.000641 0.113616 0.228709 -0.094944 0.018593 0.076352 15.095203 9.177008 -0.039215 0.100862 25.877364 0.067865 10.231235 -0.000000 21 C 3.917745 6.208822 2.375656 -0.093204 39.718836 0.49061160E+03 0.11857015E+05 10.070169 7.356183 0.064684 1.980790 0.999558 30.006708 86.717267 0.612731 0.413617 -1.068798 0.014613 -0.035998 0.006029 0.039316 -0.022106 -0.011667 -0.013531 -0.023031 0.021530 -0.035385 0.011365 0.024020 12.184106 15.003564 0.935276 6.930283 11.763122 0.379513 9.785631 0.000001 22 C 5.129108 6.209551 3.096197 -0.096505 39.707905 0.49009193E+03 0.11844504E+05 10.074756 7.356441 0.062011 1.980331 0.999504 30.038415 86.885376 0.612037 0.414085 -1.068209 -0.014464 -0.035346 -0.005030 0.038521 0.019497 -0.012525 0.012771 -0.027045 0.030764 -0.035293 0.012392 0.022901 12.186914 14.697610 -0.706381 6.995844 11.802723 -0.719297 10.060410 0.000001 23 C 4.679300 0.473268 8.436489 -0.094836 39.623641 0.49204885E+03 0.11900347E+05 10.053921 7.367046 0.064671 1.981390 0.999543 30.028633 86.809525 0.612273 0.413628 -1.068800 -0.013472 0.034501 0.004677 0.037332 -0.023520 0.011592 0.013151 -0.027287 0.019615 -0.036888 0.010819 0.026070 12.121213 14.917890 0.927062 -6.792995 11.816150 -0.404385 9.629600 0.000001 24 C 3.458688 0.475787 9.148138 -0.093975 39.737446 0.49333350E+03 0.11939506E+05 10.073661 7.377129 0.062056 1.979166 0.999526 30.076057 86.983461 0.611780 0.413681 -1.068738 0.016219 0.035765 -0.004493 0.039527 0.019421 0.008635 -0.013315 -0.028775 0.028324 -0.033400 0.008564 0.024836 12.149586 14.631750 -0.730598 -6.912754 11.848400 0.682266 9.968608 0.000001 25 C 13.213653 2.894622 9.827262 -0.093135 39.755830 0.49202432E+03 0.11900159E+05 10.079907 7.369225 0.066092 1.981482 0.999564 30.022044 86.805159 0.611859 0.413893 -1.068579 -0.014529 -0.035994 -0.007371 0.039509 0.022295 -0.011374 0.011287 -0.020866 0.019472 -0.033952 0.011526 0.022427 12.187668 14.976012 -0.963999 6.913594 11.792909 -0.361005 9.794082 0.000001 26 C 12.004346 2.895617 9.101970 -0.095275 39.743757 0.49054618E+03 0.11857523E+05 10.077444 7.357281 0.057781 1.978580 0.999472 30.051891 86.914966 0.612359 0.413796 -1.068458 0.014369 -0.037712 0.004709 0.040631 -0.018689 -0.013138 -0.012894 -0.031971 0.031261 -0.036323 0.012194 0.024129 12.192078 14.615745 0.685279 7.036055 11.797985 0.745828 10.162503 0.000001 27 C 12.501943 3.785744 3.681889 -0.095053 39.695519 0.49305080E+03 0.11929279E+05 10.063024 7.373222 0.064055 1.980385 0.999530 30.048326 86.851087 0.612251 0.413480 -1.069018 0.014441 0.036253 -0.005419 0.039398 0.019998 0.011365 -0.012704 -0.025124 0.017716 -0.033278 0.010017 0.023261 12.138652 14.926961 -0.938417 -6.836218 11.796652 0.347301 9.692342 0.000001 28 C 13.718102 3.788661 2.967560 -0.094345 39.627094 0.49124498E+03 0.11877854E+05 10.054886 7.360793 0.061340 1.979813 0.999549 30.053290 86.912778 0.612469 0.413602 -1.068655 -0.013902 0.034427 0.004400 0.037388 -0.022111 0.009493 0.012939 -0.026752 0.028110 -0.035389 0.010490 0.024899 12.128020 14.587027 0.711633 -6.893925 11.834673 -0.717221 9.962359 0.000001 29 C 13.215880 0.486790 9.820075 -0.094259 39.739425 0.49209105E+03 0.11901303E+05 10.072001 7.366298 0.071262 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13.718616 6.196692 2.974747 -0.094204 39.565114 0.48768654E+03 0.11773755E+05 10.051983 7.338360 0.067483 1.982330 0.999544 30.006290 86.791097 0.612694 0.414084 -1.068039 -0.014170 -0.036451 0.004503 0.039367 0.020400 0.011852 -0.012938 -0.026160 0.032310 -0.035637 0.012376 0.023261 12.155928 14.690659 -0.686465 -6.962648 11.771990 0.732316 10.005134 0.000001 33 C 3.915176 3.800725 2.381259 -0.093677 39.705983 0.49126018E+03 0.11875365E+05 10.065598 7.360372 0.064484 1.980705 0.999509 30.010461 86.708128 0.612705 0.413542 -1.068959 0.014080 0.035530 0.005645 0.038633 0.021404 -0.010909 0.013702 -0.025159 0.020898 -0.034771 0.010121 0.024649 12.165040 14.932694 -0.928172 6.900389 11.789584 -0.406878 9.772843 0.000001 34 C 5.126025 3.800592 3.104846 -0.096777 39.726457 0.49144980E+03 0.11884257E+05 10.073958 7.364616 0.058338 1.978715 0.999508 30.062223 86.948994 0.612013 0.413859 -1.068469 -0.014929 0.036236 -0.006213 0.039680 -0.020079 -0.011043 -0.012991 -0.026159 0.031298 -0.034850 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-0.014808 0.050095 0.005507 -0.007917 -0.004740 -0.019721 -0.033201 -0.016331 -0.002060 0.018391 2.178219 1.979673 0.396007 -0.316946 2.793922 -0.285518 1.761063 0.000001 68 H 3.017616 3.831348 9.411991 0.111596 1.533589 0.11989839E+02 0.12918922E+03 2.119350 1.958349 -1.302457 2.227538 0.996323 3.984515 11.381982 0.473909 1.199494 -0.726339 -0.018991 0.042888 0.014644 0.049137 -0.006127 -0.007748 0.003569 -0.018682 -0.034124 -0.016171 -0.001837 0.018008 2.197693 1.974827 -0.418180 -0.322330 2.828352 0.262940 1.789899 0.000001 69 H 8.807047 1.724643 4.504634 0.447604 0.455680 0.28537709E+01 0.22325537E+02 1.127302 1.113714 -1.240024 2.507140 0.999910 2.098171 5.795691 0.480356 1.629895 -0.647188 0.003908 0.000012 -0.028348 0.028616 -0.000070 -0.002616 -0.000228 -0.000936 0.049015 -0.008915 -0.007696 0.016611 1.142564 1.056095 0.001410 -0.029259 1.159931 -0.002036 1.211666 0.000001 70 H 8.601327 5.040699 7.660643 0.447763 0.450877 0.28136472E+01 0.21927488E+02 1.118013 1.104777 -1.238932 2.506715 0.999904 2.087636 5.750097 0.483143 1.626713 -0.647692 -0.000291 0.000366 0.029072 0.029076 0.000011 -0.001344 0.000016 -0.001222 0.048792 -0.008815 -0.007521 0.016336 1.132769 1.042882 -0.000475 0.011884 1.149262 0.002029 1.206162 0.000001 71 H 0.315345 1.723649 1.527938 0.447565 0.452334 0.28277210E+01 0.22082281E+02 1.124071 1.110484 -1.245864 2.505799 0.999908 2.096422 5.795282 0.479600 1.635383 -0.646316 0.005280 0.000446 0.028563 0.029050 -0.000035 0.003002 -0.000198 -0.000908 0.048129 -0.008838 -0.007569 0.016407 1.139467 1.057606 0.000719 0.043674 1.157760 0.001996 1.203035 0.000001 72 H -0.005995 5.038048 10.566929 0.446841 0.456435 0.28604825E+01 0.22396054E+02 1.129905 1.116220 -1.242417 2.506915 0.999906 2.099282 5.805211 0.478942 1.633396 -0.646700 -0.001045 0.000178 -0.029079 0.029098 0.000008 0.001877 0.000105 -0.001192 0.049637 -0.009007 -0.007677 0.016684 1.144882 1.052907 0.000228 -0.003833 1.161397 -0.002272 1.220342 0.000001 73 Al 0.031517 0.054021 -0.013278 1.729585 38.870782 0.42774551E+03 0.10309088E+05 12.812727 8.886905 -0.561552 1.793692 0.999359 27.432890 87.752609 0.367049 0.692384 -0.910486 0.001614 -0.001210 0.000486 0.002075 0.003310 0.000547 0.038867 -0.006719 0.005255 -0.036866 -0.004285 0.041151 17.741404 16.923810 -0.333755 -0.270850 23.701166 -4.134587 12.599235 0.000000 74 Al 8.606637 0.046399 6.045850 1.726373 39.011631 0.42913968E+03 0.10348878E+05 12.824856 8.889729 -0.554893 1.795309 0.999346 27.463001 87.813448 0.367792 0.690573 -0.911278 0.000547 0.000470 -0.000707 0.001010 0.003821 -0.000324 -0.038226 -0.008212 0.005464 -0.035918 -0.005013 0.040931 17.766552 16.928765 -0.381087 0.296795 23.750205 4.143838 12.620685 0.000000 75 Al 0.030832 3.367492 12.136284 1.729829 38.897991 0.42803529E+03 0.10317747E+05 12.816603 8.888939 -0.561375 1.793609 0.999378 27.437436 87.772282 0.367070 0.692232 -0.910542 0.000571 -0.000896 -0.001280 0.001664 -0.003776 0.000889 -0.038152 -0.007186 0.006226 -0.035970 -0.004740 0.040710 17.746855 16.914781 0.369280 -0.273988 23.727146 4.130471 12.598638 0.000000 76 Al 8.590022 3.368951 6.090191 1.728980 38.943993 0.42848901E+03 0.10330722E+05 12.821950 8.890518 -0.556416 1.794953 0.999342 27.449293 87.799504 0.367256 0.691745 -0.910764 -0.000430 -0.000701 0.001297 0.001536 -0.005268 -0.001038 0.036957 -0.008074 0.003934 -0.034912 -0.004863 0.039775 17.759651 16.938885 0.418161 0.293393 23.721722 -4.143751 12.618345 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000068 The total net atomic charge of the unit cell is 0.000001 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= 92806 The rms potential error without charges in kcal/mol is= 1.05565 The rms potential error with partial charges in kcal/mol is= 0.33282 The RRMSE value at monopole order= 0.31527 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.31828 The RRMSE value at monopole order with cloud penetration is= 0.30150 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41206 The RRMSE value at dipole order= 0.39034 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40888 The RRMSE value at dipole order with cloud penetration= 0.38732 ****************************************************** 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.