38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.671600 0.000000 0.000000 }, { 0.000000 7.644400 0.000000 }, { -2.358522 -3.822218 9.542694 }] Ga 2.313793 -0.001533 2.137563 1.499242 Ga 5.649593 0.001525 2.137563 1.501492 H -0.746926 1.701627 8.536894 0.119203 H 2.835168 2.132778 5.235122 0.120922 H -1.169033 1.207804 6.174123 0.115293 H 3.263947 2.627366 7.597893 0.113852 H 0.632612 5.867838 1.786392 0.430485 H 2.588874 -1.701660 8.536894 0.118886 H -0.500632 -2.132797 5.235122 0.121743 H 2.166767 -1.207827 6.174123 0.114316 H -0.071853 -2.627395 7.597893 0.112657 H 3.968412 1.776555 1.786392 0.429984 C 3.913177 6.331092 0.074433 0.623735 C 1.296210 2.177110 8.200991 -0.029860 C 2.316077 2.318533 7.286801 -0.099964 C 0.023379 1.784953 7.830735 -0.090053 C 2.067728 2.051746 5.943190 -0.087287 C -0.220496 1.514343 6.485215 -0.101632 C 0.798232 1.658060 5.572933 -0.028123 C 0.498066 1.320180 4.166340 0.626008 C 0.577377 1.313308 0.074433 0.624707 C -2.039590 -2.177141 8.200991 -0.032876 C -1.019723 -2.318560 7.286801 -0.097344 C 3.359179 -1.784982 7.830735 -0.090325 C -1.268072 -2.051768 5.943190 -0.086496 C 3.115304 -1.514368 6.485215 -0.098454 C 4.134032 -1.658081 5.572933 -0.031588 C 3.833866 -1.320196 4.166340 0.626750 O 2.933622 6.198078 0.874111 -0.594644 O 5.048574 6.763000 0.444690 -0.577495 O 1.457263 1.369106 3.343760 -0.601788 O -0.678364 0.980769 3.851431 -0.554230 O 0.648681 -0.826363 2.034502 -0.884116 O 6.269422 1.446319 0.874111 -0.595641 O 1.712774 0.881398 0.444690 -0.576339 O 4.793063 -1.369118 3.343760 -0.602772 O 2.657436 -0.980784 3.851431 -0.553799 O 3.984481 0.826356 2.034502 -0.884450 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 2.313793 -0.001533 2.137563 1.499242 73.383078 0.12504979E+04 0.35933723E+05 13.375559 10.709723 0.432419 2.037385 0.998249 40.471908 104.563912 0.619701 0.343957 -1.189388 -0.010494 0.006945 -0.005988 0.013936 0.040728 -0.011727 0.009272 0.006196 -0.048253 -0.041432 -0.007540 0.048972 15.887130 20.056939 -1.054229 1.144712 10.171069 -0.045754 17.433381 0.000026 2 Ga 5.649593 0.001525 2.137563 1.501492 73.295308 0.12485623E+04 0.35865527E+05 13.369197 10.704627 0.423787 2.035234 0.998178 40.437475 104.469195 0.619548 0.344163 -1.189167 -0.011900 -0.006220 -0.006441 0.014892 -0.041479 -0.011236 -0.009839 0.008100 -0.046576 -0.042182 -0.007304 0.049486 15.879691 20.045793 1.053903 1.142977 10.167019 0.045206 17.426260 0.000030 3 H -0.746926 1.701627 8.536894 0.119203 1.305635 0.10396770E+02 0.10909261E+03 1.975368 1.884869 -1.164538 2.303026 0.996263 3.878193 11.263100 0.455527 1.281431 -0.707949 -0.036896 -0.002483 0.031078 0.048304 0.005834 -0.011548 -0.000388 0.025820 0.003991 -0.015184 -0.005161 0.020344 1.995092 2.210338 0.053570 -0.470613 1.637167 0.045927 2.137771 0.000000 4 H 2.835168 2.132778 5.235122 0.120922 1.310819 0.10439445E+02 0.10951300E+03 1.973297 1.883605 -1.146824 2.314172 0.996350 3.836335 11.093872 0.458125 1.274481 -0.709816 0.037497 0.002916 -0.032803 0.049906 0.006023 -0.011062 -0.001750 0.026411 0.005924 -0.015532 -0.004806 0.020339 1.991235 2.219385 0.056384 -0.472204 1.638799 0.036752 2.115521 0.000000 5 H -1.169033 1.207804 6.174123 0.115293 1.218262 0.95085525E+01 0.98491419E+02 1.944317 1.844749 -1.354479 2.213671 0.993013 4.078258 12.134840 0.440586 1.342120 -0.693258 -0.042433 -0.012863 -0.012357 0.046030 0.007191 0.000187 0.000908 0.030837 -0.005609 -0.016128 -0.001827 0.017955 1.978226 2.499157 0.319475 0.254040 1.711872 0.155309 1.723649 0.000005 6 H 3.263947 2.627366 7.597893 0.113852 1.231831 0.96338622E+01 0.10011878E+03 1.958637 1.856741 -1.373674 2.204372 0.992898 4.098925 12.217333 0.439195 1.341941 -0.693266 0.042719 0.014431 0.011540 0.046544 0.006934 0.000026 0.000963 0.030850 -0.004267 -0.016260 -0.001366 0.017626 1.993774 2.535775 0.327011 0.261061 1.727392 0.155781 1.718156 0.000005 7 H 0.632612 5.867838 1.786392 0.430485 0.554306 0.37333824E+01 0.31320276E+02 1.292457 1.278840 -1.375803 2.417408 0.998166 2.381052 6.871054 0.444449 1.642712 -0.644185 0.000966 -0.035033 -0.007590 0.035859 0.001756 0.002156 0.003770 -0.023613 -0.033912 -0.012390 -0.005723 0.018113 1.293504 1.222661 0.002352 -0.020361 1.457578 0.081558 1.200272 -0.000001 8 H 2.588874 -1.701660 8.536894 0.118886 1.303073 0.10367758E+02 0.10866855E+03 1.969504 1.879688 -1.220190 2.284859 0.996463 3.870675 11.220347 0.457266 1.277962 -0.708714 -0.036661 0.002252 0.031330 0.048277 -0.005915 -0.011581 0.000558 0.025981 0.003325 -0.015139 -0.005360 0.020500 1.989021 2.203171 -0.053283 -0.468142 1.632953 -0.045676 2.130941 0.000001 9 H -0.500632 -2.132797 5.235122 0.121743 1.308978 0.10420963E+02 0.10927885E+03 1.972243 1.882551 -1.144865 2.315319 0.996343 3.832348 11.082996 0.457995 1.275313 -0.709648 0.036867 -0.003086 -0.032365 0.049154 -0.005757 -0.011135 0.001606 0.026396 0.005711 -0.015389 -0.004915 0.020304 1.990187 2.218384 -0.056350 -0.472158 1.637814 -0.036632 2.114362 0.000000 10 H 2.166767 -1.207827 6.174123 0.114316 1.222955 0.95538990E+01 0.99094618E+02 1.950483 1.849999 -1.442509 2.183337 0.992858 4.089653 12.183260 0.439585 1.343364 -0.692988 -0.043195 0.012834 -0.012263 0.046700 -0.007111 0.000106 -0.000978 0.030373 -0.004920 -0.016010 -0.001585 0.017594 1.984744 2.509077 -0.321551 0.255634 1.716741 -0.156152 1.728414 0.000005 11 H -0.071853 -2.627395 7.597893 0.112657 1.237552 0.96857195E+01 0.10075247E+03 1.961054 1.858848 -1.439761 2.182447 0.992885 4.105175 12.225693 0.440144 1.337787 -0.694082 0.043185 -0.013966 0.011759 0.046886 -0.007475 0.000061 -0.001118 0.030954 -0.004726 -0.016478 -0.001503 0.017980 1.996302 2.539493 -0.327737 0.261622 1.729346 -0.156099 1.720067 0.000006 12 H 3.968412 1.776555 1.786392 0.429984 0.555386 0.37421396E+01 0.31407346E+02 1.293301 1.279650 -1.376798 2.416657 0.998214 2.382755 6.874033 0.444735 1.640944 -0.644456 0.000958 0.035154 -0.007536 0.035966 -0.001753 0.002115 -0.003765 -0.023418 -0.034300 -0.012470 -0.005607 0.018077 1.294348 1.223390 -0.002354 -0.020369 1.458697 -0.081674 1.200958 -0.000001 13 C 3.913177 6.331092 0.074433 0.623735 23.921243 0.25236050E+03 0.52471509E+04 7.706310 5.680772 -0.158847 2.006815 0.999341 22.280824 62.878987 0.614298 0.479540 -1.013900 0.011616 0.013643 0.066522 0.068893 -0.029340 0.001125 -0.043518 -0.119634 -0.197552 -0.077835 -0.032094 0.109929 8.986022 9.220543 1.399906 0.705886 5.324166 2.586245 12.413358 0.000027 14 C 1.296210 2.177110 8.200991 -0.029860 35.397082 0.43811900E+03 0.10276819E+05 9.375964 6.988704 -0.056918 1.988191 0.999229 27.464869 77.793514 0.624607 0.418054 -1.067632 -0.014688 -0.010464 -0.053033 0.056016 -0.010592 0.000487 -0.003304 -0.041187 -0.009596 -0.021564 -0.003584 0.025147 10.894131 10.584553 1.662917 0.667397 6.253221 3.276207 15.844619 0.000023 15 C 2.316077 2.318533 7.286801 -0.099964 33.981112 0.48192741E+03 0.11628152E+05 9.100742 7.334372 0.122473 2.007598 0.999686 29.809633 86.877864 0.606459 0.418577 -1.062602 -0.028458 -0.005416 -0.007741 0.029985 -0.003646 0.011084 -0.002367 -0.004176 -0.084666 -0.031114 0.011382 0.019731 9.886889 10.275872 1.488982 -0.182977 6.129523 2.307372 13.255271 0.000035 16 C 0.023379 1.784953 7.830735 -0.090053 33.416472 0.47072178E+03 0.11283441E+05 8.980049 7.233041 0.115079 2.007101 0.999717 29.536761 85.608690 0.613084 0.416782 -1.064474 0.024594 0.008545 -0.015885 0.030500 -0.009836 -0.018598 -0.008089 -0.021852 -0.035982 -0.030686 0.009945 0.020740 9.783008 10.262959 1.688956 0.963410 6.240384 2.581011 12.845680 0.000030 17 C 2.067728 2.051746 5.943190 -0.087287 33.047718 0.46476788E+03 0.11103246E+05 8.905948 7.183641 0.139964 2.016820 0.999740 29.382465 84.966106 0.615755 0.416375 -1.064933 -0.024093 -0.003883 0.016618 0.029524 -0.009012 -0.020005 -0.010443 -0.019383 -0.039020 -0.032588 0.012451 0.020137 9.679246 10.291607 1.715410 0.980303 6.182338 2.490917 12.563795 0.000029 18 C -0.220496 1.514343 6.485215 -0.101632 34.100594 0.48243332E+03 0.11644513E+05 9.131026 7.343066 0.127807 2.009548 0.999698 29.810291 86.922120 0.605443 0.419130 -1.062151 0.027904 0.009222 0.007476 0.030324 -0.003899 0.012805 -0.004115 -0.005465 -0.085840 -0.032513 0.011278 0.021235 9.944025 10.175352 1.474959 -0.150813 6.154540 2.378965 13.502181 0.000033 19 C 0.798232 1.658060 5.572933 -0.028123 35.152802 0.43356951E+03 0.10142190E+05 9.337007 6.952813 -0.035104 1.997014 0.999258 27.324975 77.255952 0.626238 0.418113 -1.067742 0.015576 0.011698 0.051482 0.055044 -0.012346 0.000259 -0.006192 -0.036644 -0.009360 -0.020679 -0.004259 0.024938 10.862862 10.629690 1.750085 0.946329 6.246688 3.281056 15.712208 0.000023 20 C 0.498066 1.320180 4.166340 0.626008 23.424610 0.24704280E+03 0.51085465E+04 7.600699 5.621148 -0.111708 2.026740 0.999458 22.079402 62.110028 0.617549 0.479633 -1.014002 -0.016117 -0.003890 -0.065448 0.067515 -0.028089 -0.003963 -0.049697 -0.127539 -0.202086 -0.083753 -0.032174 0.115926 8.845866 9.128199 1.074461 0.595822 5.084689 2.519932 12.324709 0.000025 21 C 0.577377 1.313308 0.074433 0.624707 23.889461 0.25195207E+03 0.52364967E+04 7.700038 5.676237 -0.158644 2.007301 0.999335 22.261359 62.809491 0.614538 0.479551 -1.013903 0.009906 -0.011903 0.065882 0.067677 0.029702 0.002221 0.043266 -0.120099 -0.193331 -0.076230 -0.033450 0.109680 8.978889 9.212777 -1.398829 0.705260 5.320237 -2.583845 12.403652 0.000027 22 C -2.039590 -2.177141 8.200991 -0.032876 35.493648 0.43951407E+03 0.10318483E+05 9.393596 7.000350 -0.059215 1.987110 0.999201 27.514343 77.985776 0.623972 0.418117 -1.067515 -0.015522 0.010571 -0.052938 0.056170 0.009028 0.000231 0.004871 -0.040467 -0.012019 -0.020192 -0.004766 0.024959 10.916177 10.602670 -1.666524 0.671369 6.265281 -3.285434 15.880578 0.000024 23 C -1.019723 -2.318560 7.286801 -0.097344 33.925657 0.48083617E+03 0.11596925E+05 9.097907 7.331667 0.122695 2.008191 0.999678 29.777116 86.805752 0.605788 0.419218 -1.062043 -0.029065 0.005394 -0.006469 0.030261 0.001516 0.010514 0.003085 -0.003335 -0.087630 -0.031834 0.013680 0.018154 9.884244 10.274891 -1.489949 -0.179553 6.127802 -2.306911 13.250041 0.000032 24 C 3.359179 -1.784982 7.830735 -0.090325 33.438283 0.47108621E+03 0.11294802E+05 8.987060 7.238881 0.108681 2.005183 0.999723 29.544387 85.651655 0.612427 0.417132 -1.064208 0.023843 -0.008776 -0.015006 0.029507 0.009471 -0.019476 0.008150 -0.021633 -0.039470 -0.031751 0.010764 0.020988 9.791110 10.269305 -1.691293 0.970288 6.246365 -2.585288 12.857660 0.000029 25 C -1.268072 -2.051768 5.943190 -0.086496 32.973254 0.46344640E+03 0.11062836E+05 8.889802 7.170734 0.139850 2.017488 0.999712 29.338378 84.780660 0.616709 0.416063 -1.065225 -0.025411 0.005544 0.016776 0.030950 0.007930 -0.018856 0.009838 -0.019993 -0.039244 -0.031081 0.011186 0.019895 9.661875 10.273335 -1.712144 0.978843 6.171038 -2.485505 12.541250 0.000032 26 C 3.115304 -1.514368 6.485215 -0.098454 33.995098 0.48046615E+03 0.11584350E+05 9.108074 7.323946 0.134056 2.012072 0.999687 29.755029 86.692968 0.606790 0.418657 -1.062528 0.027868 -0.008587 0.005970 0.029766 0.004069 0.013030 0.003168 -0.007662 -0.081240 -0.031294 0.010491 0.020802 9.919249 10.157172 -1.474260 -0.145708 6.139320 -2.371255 13.461256 0.000032 27 C 4.134032 -1.658081 5.572933 -0.031588 35.331096 0.43610057E+03 0.10217964E+05 9.372565 6.976632 -0.047603 1.992198 0.999214 27.410420 77.602866 0.624586 0.418539 -1.067292 0.015759 -0.012917 0.051341 0.055236 0.012447 0.000667 0.005387 -0.039349 -0.005792 -0.022353 -0.002949 0.025302 10.906542 10.667880 -1.756985 0.950825 6.269943 -3.298449 15.781804 0.000021 28 C 3.833866 -1.320196 4.166340 0.626750 23.392874 0.24662711E+03 0.50979486E+04 7.595036 5.617124 -0.109277 2.027863 0.999475 22.061290 62.052646 0.617636 0.479754 -1.013910 -0.015461 0.003985 -0.064352 0.066303 0.029367 -0.005326 0.049502 -0.125967 -0.204552 -0.085078 -0.030716 0.115793 8.839248 9.121529 -1.073402 0.595077 5.081251 -2.517701 12.314965 0.000026 29 O 2.933622 6.198078 0.874111 -0.594644 35.646239 0.54749375E+03 0.13215484E+05 8.570206 7.224453 0.089009 2.070192 0.997571 27.939540 73.483825 0.709807 0.357488 -1.140706 0.032904 -0.024574 -0.024792 0.047970 -0.026936 -0.055063 -0.037614 -0.022563 -0.083833 -0.088572 0.043050 0.045521 9.435479 10.153995 -0.792984 -4.076324 6.428941 1.664639 11.723502 -0.000001 30 O 5.048574 6.763000 0.444690 -0.577495 40.328280 0.58594196E+03 0.14393108E+05 9.387795 7.540435 0.183340 2.108138 0.997407 27.906610 74.168542 0.685230 0.363889 -1.135062 -0.039209 -0.002809 -0.012165 0.041149 0.002271 0.038325 -0.015174 -0.032752 -0.189335 -0.080482 0.030152 0.050329 10.713125 13.528332 3.497936 4.444203 7.443569 2.898843 11.167473 0.000019 31 O 1.457263 1.369106 3.343760 -0.601788 36.726257 0.55571490E+03 0.13472754E+05 8.761314 7.297451 0.077168 2.064344 0.997509 28.119540 74.276730 0.703040 0.359353 -1.138483 -0.040165 0.030135 0.022885 0.055182 -0.019133 -0.054702 -0.035494 -0.066084 -0.077448 -0.089046 0.028306 0.060740 9.711102 10.057802 -1.140065 -4.215457 6.541030 2.099690 12.534475 0.000001 32 O -0.678364 0.980769 3.851431 -0.554230 36.935200 0.54574007E+03 0.13163492E+05 8.837993 7.262767 0.290399 2.153499 0.997448 27.298772 71.788231 0.700602 0.362451 -1.136703 0.015269 0.026399 0.023403 0.038442 0.007423 0.039785 -0.019170 -0.015122 -0.178016 -0.079176 0.038268 0.040908 9.928083 12.553893 2.854528 3.826735 6.742444 2.451056 10.487913 0.000017 33 O 0.648681 -0.826363 2.034502 -0.884116 46.120302 0.82199406E+03 0.21951747E+05 10.109320 8.768577 -0.188925 1.939921 0.995795 32.019405 88.429287 0.653860 0.350769 -1.146726 0.016167 0.006154 0.001039 0.017330 -0.003468 0.007116 0.019211 -0.088852 -0.100190 -0.041433 -0.023491 0.064925 11.196259 16.451078 -0.102372 0.028527 9.055763 0.526738 8.081937 0.000016 34 O 6.269422 1.446319 0.874111 -0.595641 35.646537 0.54748530E+03 0.13214676E+05 8.568846 7.223038 0.092940 2.071522 0.997594 27.943366 73.482150 0.710106 0.357354 -1.140861 0.032473 0.024490 -0.024377 0.047418 0.025791 -0.053739 0.038153 -0.022911 -0.083720 -0.087320 0.041339 0.045981 9.434340 10.151839 0.792710 -4.076520 6.427749 -1.664482 11.723433 0.000001 35 O 1.712774 0.881398 0.444690 -0.576339 40.344426 0.58621420E+03 0.14402014E+05 9.392214 7.543626 0.184698 2.108260 0.997570 27.907391 74.185531 0.684863 0.364028 -1.134911 -0.040245 0.002563 -0.013417 0.042500 -0.002003 0.039606 0.014655 -0.031566 -0.187531 -0.080698 0.031236 0.049462 10.718811 13.533938 -3.500230 4.448086 7.447474 -2.901699 11.175020 0.000018 36 O 4.793063 -1.369118 3.343760 -0.602772 36.788067 0.55681886E+03 0.13506751E+05 8.772799 7.305879 0.072378 2.062623 0.997538 28.139519 74.358988 0.702436 0.359470 -1.138346 -0.040304 -0.031471 0.022386 0.055821 0.019840 -0.054704 0.034600 -0.065013 -0.077141 -0.088739 0.029206 0.059534 9.725070 10.070112 1.142907 -4.222461 6.549684 -2.104589 12.555415 0.000002 37 O 2.657436 -0.980784 3.851431 -0.553799 36.892086 0.54495893E+03 0.13138960E+05 8.828292 7.255077 0.296739 2.155464 0.997259 27.288225 71.727413 0.701386 0.362203 -1.136983 0.016339 -0.025920 0.022364 0.037934 -0.007011 0.039292 0.018811 -0.012615 -0.179402 -0.078896 0.038957 0.039939 9.917144 12.540560 -2.851060 3.822979 6.734934 -2.447736 10.475939 0.000017 38 O 3.984481 0.826356 2.034502 -0.884450 46.099761 0.82154257E+03 0.21935768E+05 10.104062 8.764315 -0.191783 1.939223 0.995729 32.017714 88.404763 0.654254 0.350620 -1.146895 0.014612 -0.004949 0.000655 0.015441 0.004883 0.006606 -0.019529 -0.092335 -0.095810 -0.041000 -0.025156 0.066157 11.190080 16.439843 0.102464 0.030889 9.052897 -0.526921 8.077501 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000631 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= 307 The rms potential error without charges in kcal/mol is= 1.40689 The rms potential error with partial charges in kcal/mol is= 0.54203 The RRMSE value at monopole order= 0.38527 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54437 The RRMSE value at monopole order with cloud penetration is= 0.38693 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30261 The RRMSE value at dipole order= 0.21509 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30149 The RRMSE value at dipole order with cloud penetration= 0.21430 ****************************************************** 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.