38 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.734000 0.000000 0.000000 }, { 0.000000 11.062000 0.000000 }, { -3.367000 -5.531027 9.115019 }] Ga 0.000000 5.531000 0.000000 1.496962 Ga 3.367000 5.531000 0.000000 1.495556 H 3.643767 2.265481 5.603914 0.112957 H 3.090233 7.796487 3.511105 0.112804 H 3.643767 3.265492 3.511105 0.110212 H 3.090233 -2.265514 5.603914 0.112624 H -0.276767 3.265492 3.511105 0.112957 H 0.276767 -2.265514 5.603914 0.112804 H -0.276767 2.265481 5.603914 0.110212 H 0.276767 7.796487 3.511105 0.112624 H 5.050500 3.838514 0.000000 0.471743 H 1.683500 7.223486 0.000000 0.471743 C 2.834341 2.460173 5.190092 -0.108498 C 3.899659 7.991177 3.924927 -0.107920 C 2.834341 3.070800 3.924927 -0.106680 C 3.899659 -2.460204 5.190092 -0.110233 C 0.532659 3.070800 3.924927 -0.108498 C -0.532659 -2.460204 5.190092 -0.107920 C 0.532659 2.460173 5.190092 -0.106680 C -0.532659 7.991177 3.924927 -0.110233 C 1.683500 2.154860 5.809913 -0.027197 C 1.683500 1.481181 7.186281 0.661897 C 5.050500 7.685868 3.305106 -0.026267 C 5.050500 7.012196 1.928738 0.658744 C 1.683500 3.376113 3.305106 -0.027196 C 1.683500 4.049792 1.928738 0.661897 C -1.683500 -2.154895 5.809913 -0.026267 C -1.683500 -1.481223 7.186281 0.658744 O 2.766327 1.233390 7.674846 -0.575964 O 3.967673 6.764409 1.440173 -0.575727 O 2.766327 4.297583 1.440173 -0.576917 O -2.766327 -1.233436 7.674846 -0.573902 O 0.600673 4.297583 1.440173 -0.575964 O -0.600673 -1.233436 7.674846 -0.575727 O 0.600673 1.233390 7.674846 -0.576917 O 6.133327 6.764409 1.440173 -0.573902 O 5.050500 4.654890 0.000000 -0.947936 O 1.683500 6.407110 0.000000 -0.947936 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 0.000000 5.531000 0.000000 1.496962 80.564859 0.12846418E+04 0.36960212E+05 13.843223 10.515625 0.513244 2.071010 0.997246 39.734859 100.891447 0.659530 0.322789 -1.215099 0.000000 0.000000 -0.000000 0.000000 0.065169 0.000273 -0.000041 0.002793 -0.002902 -0.064701 -0.000967 0.065668 17.788662 22.776928 -2.788409 0.001139 12.493592 -0.001597 18.095466 -0.000001 2 Ga 3.367000 5.531000 0.000000 1.495556 80.588493 0.12851361E+04 0.36977752E+05 13.844543 10.516564 0.502916 2.068324 0.997108 39.740769 100.908851 0.659606 0.322723 -1.215169 0.000000 0.000000 -0.000000 0.000000 -0.065082 0.000554 0.000204 0.000852 0.000637 -0.065194 0.000216 0.064978 17.790382 22.779758 2.788915 0.001126 12.494600 0.000673 18.096787 -0.000000 3 H 3.643767 2.265481 5.603914 0.112957 1.058509 0.74761974E+01 0.71793317E+02 1.680214 1.571214 -0.899694 2.448597 0.998990 3.378224 9.197840 0.515089 1.238286 -0.718472 0.032329 -0.007521 0.016335 0.036994 -0.001074 0.002498 -0.005919 0.027217 -0.008824 -0.015036 -0.000517 0.015553 1.726366 2.133939 -0.174044 0.318235 1.414651 -0.212401 1.630507 0.000002 4 H 3.090233 7.796487 3.511105 0.112804 1.059604 0.74836703E+01 0.71865266E+02 1.679421 1.570459 -0.895724 2.449846 0.999056 3.378717 9.191771 0.516098 1.235861 -0.719002 -0.032422 -0.007793 -0.016459 0.037186 0.001138 0.002430 0.005549 0.027122 -0.008810 -0.014709 -0.000776 0.015485 1.725542 2.132888 0.173999 0.318176 1.413998 0.212258 1.629739 0.000003 5 H 3.643767 3.265492 3.511105 0.110212 1.064171 0.75218515E+01 0.72303732E+02 1.682124 1.572829 -0.893790 2.450131 0.999002 3.386957 9.210384 0.516655 1.233303 -0.719575 0.033797 0.007180 -0.016677 0.038365 0.001315 -0.002455 -0.005942 0.026823 -0.008784 -0.014898 -0.000483 0.015380 1.728393 2.136779 0.174406 -0.318895 1.416069 -0.212804 1.632330 0.000002 6 H 3.090233 -2.265514 5.603914 0.112624 1.058064 0.74726410E+01 0.71743388E+02 1.678990 1.570278 -0.900685 2.448632 0.998979 3.377783 9.192597 0.515571 1.237400 -0.718673 -0.033058 0.008633 0.016131 0.037783 -0.000658 -0.002495 0.005486 0.026915 -0.008554 -0.014602 -0.000702 0.015304 1.725016 2.131790 -0.173656 -0.317523 1.413865 0.212104 1.629393 0.000003 7 H -0.276767 3.265492 3.511105 0.112957 1.058509 0.74761972E+01 0.71793316E+02 1.680214 1.571214 -0.899694 2.448597 0.998990 3.378224 9.197841 0.515088 1.238286 -0.718472 -0.032329 0.007521 -0.016335 0.036994 -0.001074 0.002498 -0.005919 0.027217 -0.008824 -0.015036 -0.000517 0.015553 1.726366 2.133940 -0.174044 0.318235 1.414651 -0.212402 1.630507 0.000002 8 H 0.276767 -2.265514 5.603914 0.112804 1.059603 0.74836657E+01 0.71865216E+02 1.679421 1.570459 -0.895724 2.449846 0.999056 3.378716 9.191770 0.516097 1.235862 -0.719002 0.032422 0.007793 0.016459 0.037186 0.001138 0.002430 0.005549 0.027122 -0.008810 -0.014709 -0.000776 0.015485 1.725542 2.132888 0.173999 0.318176 1.413998 0.212258 1.629740 0.000003 9 H -0.276767 2.265481 5.603914 0.110212 1.064171 0.75218518E+01 0.72303734E+02 1.682123 1.572829 -0.893790 2.450131 0.999002 3.386957 9.210383 0.516655 1.233302 -0.719575 -0.033797 -0.007180 0.016677 0.038365 0.001315 -0.002455 -0.005942 0.026823 -0.008784 -0.014898 -0.000483 0.015380 1.728393 2.136779 0.174406 -0.318895 1.416069 -0.212804 1.632330 0.000002 10 H 0.276767 7.796487 3.511105 0.112624 1.058064 0.74726410E+01 0.71743388E+02 1.678990 1.570278 -0.900685 2.448632 0.998979 3.377783 9.192597 0.515571 1.237400 -0.718673 0.033058 -0.008633 -0.016131 0.037783 -0.000658 -0.002495 0.005486 0.026915 -0.008554 -0.014602 -0.000702 0.015304 1.725016 2.131790 -0.173656 -0.317523 1.413865 0.212104 1.629393 0.000003 11 H 5.050500 3.838514 0.000000 0.471743 0.369193 0.21391922E+01 0.15471818E+02 0.954564 0.943875 -1.293208 2.511248 0.999881 1.835259 4.772801 0.542256 1.561744 -0.658365 -0.000083 -0.030462 -0.000140 0.030463 -0.000015 0.000195 -0.000008 -0.019956 -0.033351 -0.011123 -0.004414 0.015537 0.962180 0.949834 -0.000000 0.000000 1.038629 0.000001 0.898078 0.000002 12 H 1.683500 7.223486 0.000000 0.471743 0.369193 0.21391916E+01 0.15471811E+02 0.954564 0.943874 -1.293208 2.511248 0.999881 1.835259 4.772800 0.542257 1.561744 -0.658365 0.000083 0.030462 0.000140 0.030463 -0.000015 0.000195 -0.000008 -0.019956 -0.033351 -0.011123 -0.004414 0.015537 0.962180 0.949834 -0.000000 0.000000 1.038628 0.000001 0.898078 0.000002 13 C 2.834341 2.460173 5.190092 -0.108498 33.664349 0.41404782E+03 0.96367532E+04 9.105910 6.834101 0.058166 1.991227 0.999669 29.089689 83.789819 0.622132 0.423003 -1.057779 -0.023860 0.009050 -0.021685 0.033488 -0.010923 0.021472 0.003736 0.025363 -0.042432 -0.027705 -0.004300 0.032005 10.647905 10.481514 0.429151 -0.769366 7.803331 -5.346466 13.658872 0.000002 14 C 3.899659 7.991177 3.924927 -0.107920 33.626910 0.41345542E+03 0.96193932E+04 9.099154 6.829225 0.061234 1.992428 0.999676 29.071587 83.718487 0.622360 0.423005 -1.057792 0.023402 0.009612 0.021975 0.033510 0.010614 0.021980 -0.003554 0.024481 -0.043754 -0.028143 -0.003921 0.032064 10.639696 10.473989 -0.428417 -0.767974 7.797113 5.341556 13.647985 0.000002 15 C 2.834341 3.070800 3.924927 -0.106680 33.629544 0.41343906E+03 0.96197433E+04 9.103348 6.832093 0.055396 1.990736 0.999657 29.071663 83.745369 0.621766 0.423377 -1.057468 -0.019166 -0.008008 0.020748 0.029359 0.011862 -0.022453 0.002919 0.024688 -0.041312 -0.028124 -0.004773 0.032897 10.644721 10.480156 -0.427957 0.767118 7.800500 -5.343994 13.653506 0.000002 16 C 3.899659 -2.460204 5.190092 -0.110233 33.749055 0.41533203E+03 0.96747251E+04 9.122750 6.846373 0.059672 1.991098 0.999678 29.137401 83.979218 0.621307 0.423211 -1.057584 0.021058 -0.010854 -0.020692 0.031455 -0.010283 -0.021649 -0.004139 0.023133 -0.037422 -0.027146 -0.003436 0.030583 10.668283 10.497969 0.430678 0.772097 7.819132 5.359151 13.687748 0.000002 17 C 0.532659 3.070800 3.924927 -0.108498 33.664351 0.41404785E+03 0.96367542E+04 9.105910 6.834101 0.058166 1.991227 0.999669 29.089690 83.789824 0.622132 0.423003 -1.057779 0.023860 -0.009050 0.021685 0.033488 -0.010923 0.021472 0.003736 0.025363 -0.042432 -0.027705 -0.004300 0.032005 10.647906 10.481515 0.429151 -0.769366 7.803331 -5.346466 13.658872 0.000002 18 C -0.532659 -2.460204 5.190092 -0.107920 33.626917 0.41345553E+03 0.96193965E+04 9.099156 6.829226 0.061234 1.992427 0.999676 29.071590 83.718501 0.622360 0.423005 -1.057792 -0.023402 -0.009612 -0.021975 0.033510 0.010614 0.021980 -0.003554 0.024481 -0.043754 -0.028143 -0.003921 0.032064 10.639698 10.473991 -0.428417 -0.767974 7.797114 5.341557 13.647988 0.000002 19 C 0.532659 2.460173 5.190092 -0.106680 33.629544 0.41343905E+03 0.96197430E+04 9.103347 6.832093 0.055396 1.990736 0.999657 29.071663 83.745367 0.621766 0.423377 -1.057468 0.019166 0.008008 -0.020748 0.029358 0.011862 -0.022453 0.002919 0.024688 -0.041312 -0.028124 -0.004773 0.032897 10.644720 10.480156 -0.427958 0.767118 7.800500 -5.343994 13.653506 0.000002 20 C -0.532659 7.991177 3.924927 -0.110233 33.749051 0.41533196E+03 0.96747230E+04 9.122749 6.846372 0.059672 1.991098 0.999678 29.137399 83.979208 0.621307 0.423211 -1.057584 -0.021058 0.010854 0.020692 0.031455 -0.010283 -0.021649 -0.004139 0.023133 -0.037422 -0.027146 -0.003436 0.030583 10.668282 10.497968 0.430678 0.772097 7.819131 5.359151 13.687746 0.000002 21 C 1.683500 2.154860 5.809913 -0.027197 36.311444 0.40128706E+03 0.91703011E+04 9.457767 6.605225 0.068040 2.032786 0.999407 26.586951 73.328488 0.657395 0.407710 -1.078812 -0.001030 0.015692 -0.040713 0.043645 -0.000852 0.001364 0.006669 -0.012878 -0.019115 -0.009204 -0.002844 0.012048 12.001278 10.588061 -0.000222 0.000320 8.728613 -6.928392 16.687160 -0.000000 22 C 1.683500 1.481181 7.186281 0.661897 22.827212 0.21516441E+03 0.42917590E+04 7.462788 5.238472 0.031244 2.093084 0.999518 20.928912 57.535470 0.642053 0.478267 -1.016269 -0.001521 -0.029898 0.061943 0.068797 0.001630 -0.000006 0.082228 -0.106875 -0.118674 -0.082887 -0.033660 0.116547 9.291297 9.775999 -0.000059 0.000042 6.431480 -4.291190 11.666412 -0.000000 23 C 5.050500 7.685868 3.305106 -0.026267 36.296042 0.40105315E+03 0.91638163E+04 9.455703 6.603617 0.065919 2.032211 0.999370 26.580640 73.311659 0.657413 0.407749 -1.078763 0.000937 0.015460 0.041562 0.044354 -0.000403 0.001374 -0.006603 -0.014392 -0.018518 -0.008786 -0.003861 0.012646 11.999092 10.583103 -0.000003 -0.000068 8.727607 6.928238 16.686566 0.000000 24 C 5.050500 7.012196 1.928738 0.658744 22.878350 0.21570204E+03 0.43050874E+04 7.472473 5.244212 0.030932 2.092421 0.999521 20.957699 57.628519 0.641861 0.478121 -1.016365 -0.001741 -0.030970 -0.060161 0.067687 0.000058 0.000389 -0.081564 -0.109041 -0.122126 -0.082883 -0.034163 0.117046 9.304550 9.787531 0.000496 0.000813 6.440665 4.299539 11.685453 -0.000000 25 C 1.683500 3.376113 3.305106 -0.027196 36.311443 0.40128704E+03 0.91703007E+04 9.457767 6.605225 0.068040 2.032786 0.999407 26.586950 73.328487 0.657395 0.407710 -1.078812 0.001030 -0.015692 0.040713 0.043645 -0.000852 0.001364 0.006669 -0.012878 -0.019115 -0.009204 -0.002844 0.012048 12.001278 10.588061 -0.000222 0.000320 8.728613 -6.928392 16.687160 -0.000000 26 C 1.683500 4.049792 1.928738 0.661897 22.827212 0.21516441E+03 0.42917591E+04 7.462788 5.238472 0.031244 2.093084 0.999518 20.928912 57.535472 0.642053 0.478267 -1.016268 0.001521 0.029898 -0.061943 0.068797 0.001630 -0.000006 0.082228 -0.106875 -0.118674 -0.082887 -0.033660 0.116547 9.291298 9.776000 -0.000059 0.000042 6.431480 -4.291190 11.666413 -0.000000 27 C -1.683500 -2.154895 5.809913 -0.026267 36.296040 0.40105311E+03 0.91638154E+04 9.455703 6.603617 0.065919 2.032211 0.999370 26.580639 73.311656 0.657413 0.407749 -1.078763 -0.000937 -0.015460 -0.041562 0.044354 -0.000403 0.001374 -0.006603 -0.014392 -0.018518 -0.008786 -0.003861 0.012646 11.999091 10.583103 -0.000003 -0.000068 8.727606 6.928237 16.686565 0.000000 28 C -1.683500 -1.481223 7.186281 0.658744 22.878352 0.21570206E+03 0.43050878E+04 7.472473 5.244212 0.030932 2.092421 0.999521 20.957700 57.628520 0.641861 0.478121 -1.016365 0.001741 0.030970 0.060161 0.067687 0.000058 0.000389 -0.081564 -0.109041 -0.122126 -0.082883 -0.034163 0.117046 9.304550 9.787531 0.000496 0.000813 6.440665 4.299539 11.685453 -0.000000 29 O 2.766327 1.233390 7.674846 -0.575964 37.114515 0.48881498E+03 0.11470200E+05 8.828889 6.820543 0.331220 2.165438 0.998408 26.961485 69.932597 0.731400 0.356882 -1.141108 -0.030333 0.015851 -0.022490 0.040953 -0.010477 0.032806 0.044836 -0.032706 -0.088324 -0.070115 0.014401 0.055714 10.595853 13.040153 -3.162041 4.874228 7.479224 -3.556219 11.268183 0.000002 30 O 3.967673 6.764409 1.440173 -0.575727 37.075014 0.48817996E+03 0.11451292E+05 8.821720 6.815368 0.327135 2.164472 0.998347 26.948966 69.882203 0.731815 0.356804 -1.141199 0.030458 0.017358 0.021409 0.041077 0.011805 0.032137 -0.044543 -0.032205 -0.089896 -0.070159 0.015147 0.055011 10.586767 13.028882 3.159367 4.870576 7.473116 3.552543 11.258304 0.000002 31 O 2.766327 4.297583 1.440173 -0.576917 37.097626 0.48858602E+03 0.11462934E+05 8.824251 6.817396 0.327976 2.164521 0.998363 26.960549 69.913415 0.731853 0.356720 -1.141292 -0.028605 -0.016499 0.021776 0.039556 0.011394 -0.032218 0.044416 -0.033814 -0.087384 -0.069633 0.014171 0.055462 10.589722 13.033316 3.159816 -4.870950 7.474888 -3.553290 11.260963 0.000002 32 O -2.766327 -1.233436 7.674846 -0.573902 37.040944 0.48765060E+03 0.11435817E+05 8.817234 6.812338 0.327865 2.164918 0.998403 26.930350 69.825490 0.731868 0.356874 -1.141138 0.031108 -0.017812 -0.022534 0.042341 -0.012725 -0.033446 -0.044560 -0.032316 -0.088579 -0.071240 0.016263 0.054977 10.580947 13.021601 -3.156974 -4.866991 7.469177 3.550096 11.252061 0.000002 33 O 0.600673 4.297583 1.440173 -0.575964 37.114512 0.48881495E+03 0.11470199E+05 8.828888 6.820542 0.331220 2.165438 0.998408 26.961485 69.932594 0.731400 0.356882 -1.141108 0.030333 -0.015851 0.022490 0.040953 -0.010477 0.032806 0.044836 -0.032706 -0.088324 -0.070115 0.014401 0.055714 10.595852 13.040152 -3.162041 4.874228 7.479223 -3.556219 11.268182 0.000002 34 O -0.600673 -1.233436 7.674846 -0.575727 37.075014 0.48817996E+03 0.11451292E+05 8.821721 6.815368 0.327135 2.164472 0.998347 26.948966 69.882203 0.731815 0.356804 -1.141199 -0.030458 -0.017358 -0.021409 0.041077 0.011805 0.032137 -0.044543 -0.032205 -0.089896 -0.070159 0.015147 0.055011 10.586767 13.028882 3.159367 4.870576 7.473116 3.552543 11.258304 0.000002 35 O 0.600673 1.233390 7.674846 -0.576917 37.097625 0.48858601E+03 0.11462934E+05 8.824251 6.817396 0.327976 2.164521 0.998363 26.960549 69.913415 0.731853 0.356720 -1.141292 0.028605 0.016499 -0.021776 0.039556 0.011394 -0.032218 0.044416 -0.033814 -0.087384 -0.069633 0.014171 0.055462 10.589722 13.033316 3.159816 -4.870950 7.474888 -3.553290 11.260963 0.000002 36 O 6.133327 6.764409 1.440173 -0.573902 37.040943 0.48765058E+03 0.11435816E+05 8.817234 6.812338 0.327865 2.164918 0.998403 26.930350 69.825489 0.731868 0.356874 -1.141138 -0.031108 0.017812 0.022534 0.042341 -0.012725 -0.033446 -0.044560 -0.032316 -0.088579 -0.071240 0.016263 0.054977 10.580946 13.021601 -3.156974 -4.866990 7.469177 3.550096 11.252061 0.000002 37 O 5.050500 4.654890 0.000000 -0.947936 44.952231 0.74328928E+03 0.19431004E+05 10.221363 8.520376 -0.348275 1.897445 0.994462 31.868025 88.174728 0.639702 0.366261 -1.130063 -0.001207 0.005191 0.000501 0.005353 -0.001150 0.000780 -0.000107 -0.078094 -0.122529 -0.040870 -0.018615 0.059485 12.093016 18.920237 -0.000006 0.000249 9.147360 0.000117 8.211450 0.000001 38 O 1.683500 6.407110 0.000000 -0.947936 44.952231 0.74328928E+03 0.19431004E+05 10.221363 8.520377 -0.348275 1.897445 0.994462 31.868025 88.174727 0.639702 0.366261 -1.130063 0.001207 -0.005191 -0.000501 0.005353 -0.001150 0.000780 -0.000107 -0.078094 -0.122529 -0.040870 -0.018615 0.059485 12.093016 18.920238 -0.000006 0.000249 9.147360 0.000117 8.211451 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000057 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= 50100 The rms potential error without charges in kcal/mol is= 1.70669 The rms potential error with partial charges in kcal/mol is= 0.67071 The RRMSE value at monopole order= 0.39299 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68242 The RRMSE value at monopole order with cloud penetration is= 0.39985 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60315 The RRMSE value at dipole order= 0.35340 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61350 The RRMSE value at dipole order with cloud penetration= 0.35947 ****************************************************** 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.