116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.821000 0.000000 0.000000 }, { 0.000000 12.169000 0.000000 }, { -5.410472 -6.001524 9.133145 }] Ga -2.705236 3.083738 4.566573 0.890607 Ga 2.705264 -3.000762 4.566573 0.891901 Ga 5.410500 6.084500 0.000000 0.898576 Ga 5.410500 0.000000 0.000000 0.898368 H -1.136183 2.376997 7.142119 0.068806 H -2.770161 -0.186570 4.913632 0.111781 H -1.958580 -1.301194 6.795060 0.112019 H 6.081411 1.122758 3.032204 0.080286 H -1.147020 2.073654 1.881428 0.114795 H 3.170581 -5.162195 9.096612 0.111043 H 0.313825 2.102530 5.059762 0.086463 H -0.789925 4.928668 2.703411 0.104470 H 1.731368 4.806646 2.666878 0.111616 H 2.781025 1.833984 8.987015 0.108310 H 4.274301 9.874979 1.991026 0.070196 H 2.640337 0.269546 4.219513 0.110587 H 3.451906 1.384170 2.338085 0.112407 H 0.670921 -1.039782 6.100941 0.080286 H 4.263496 -1.990678 7.251717 0.114818 H 8.581053 5.245171 0.036533 0.111666 H 5.724321 -2.019554 4.073383 0.086372 H 4.620587 7.323308 6.429734 0.103930 H -3.679120 7.445330 6.466267 0.110822 H 8.191497 10.417992 0.146130 0.107859 H 6.546711 3.790479 1.991026 0.068806 H 8.180689 6.354046 4.219513 0.111779 H 7.369108 7.468670 2.338085 0.112018 H -0.670883 5.044718 6.100941 0.080284 H -4.263452 4.093822 7.251717 0.114797 H 2.239947 11.329671 0.036533 0.111043 H 5.096703 4.064946 4.073383 0.086477 H 6.200453 1.238808 6.429734 0.104491 H 3.679160 1.360830 6.466267 0.111632 H 2.629503 4.333492 0.146130 0.108308 H 1.136227 -3.707503 7.142119 0.070196 H 2.770191 5.897930 4.913632 0.110585 H 1.958622 4.783306 6.795060 0.112406 H 4.739607 7.207258 3.032204 0.080286 H 1.147032 8.158154 1.881428 0.114818 H -3.170525 0.922305 9.096612 0.111666 H -0.313793 8.187030 5.059762 0.086376 H 0.789941 -1.155832 2.703411 0.103936 H 9.089648 -1.277854 2.666878 0.110826 H -2.780969 -4.250516 8.987015 0.107858 H 4.533999 9.126750 0.000000 0.079015 H 6.287001 3.042250 0.000000 0.079014 C -1.403463 1.581403 6.849128 0.109042 C -1.802758 -0.511628 6.612032 -0.082296 C -2.374110 0.167318 5.571401 -0.051434 C 6.858357 1.172974 2.465036 0.127328 C 8.236948 1.064784 0.816686 -0.070973 C 8.835352 1.744693 1.837589 -0.068603 C 0.367928 2.831118 4.513966 0.110751 C 1.128640 4.311138 3.150570 -0.061755 C -0.227231 4.398283 3.179065 -0.070093 C 2.056018 2.450313 9.063916 -0.049830 C 4.007023 -1.498427 2.284017 0.108994 C 3.607729 0.594604 2.521113 -0.082589 C 3.036384 -0.084342 3.561744 -0.049318 C 1.447870 -1.089998 6.668109 0.125660 C 2.826471 -0.981808 8.316459 -0.072637 C 3.424869 -1.661717 7.295556 -0.068487 C 5.778428 -2.748142 4.619179 0.109886 C 6.539149 7.940838 5.982575 -0.061753 C 5.183277 7.853693 5.954080 -0.067995 C 7.466490 9.801663 0.069229 -0.050355 C 6.813991 4.586073 2.284017 0.109045 C 7.213286 6.679104 2.521113 -0.082293 C 7.784638 6.000158 3.561744 -0.051433 C -1.447829 4.994502 6.668109 0.127330 C -2.826420 5.102692 8.316459 -0.070971 C -3.424824 4.422783 7.295556 -0.068602 C 5.042600 3.336358 4.619179 0.110713 C 4.281888 1.856338 5.982575 -0.061779 C 5.637759 1.769193 5.954080 -0.070155 C 3.354510 3.717163 0.069229 -0.049829 C 1.403505 -4.503097 6.849128 0.108997 C 1.802799 5.572872 6.612032 -0.082584 C 2.374144 6.251818 5.571401 -0.049315 C 3.962658 7.257474 2.465036 0.125661 C 2.584057 7.149284 0.816686 -0.072637 C 1.985659 7.829193 1.837589 -0.068488 C -0.367900 8.915618 4.513966 0.109864 C -1.128621 -1.773362 3.150570 -0.061767 C 0.227251 -1.686217 3.179065 -0.068014 C -2.055962 -3.634187 9.063916 -0.050353 C 5.435388 9.126750 0.000000 0.114621 C 5.385612 3.042250 0.000000 0.114623 N -2.127391 1.497927 5.724290 -0.267443 N -1.163235 0.402517 7.430179 -0.268082 N 7.946951 1.830213 2.892650 -0.283920 N 6.963317 0.701568 1.208315 -0.297908 N -0.720666 3.456074 4.053655 -0.291036 N 1.501967 3.311038 4.002144 -0.202250 N 0.752087 2.004935 9.037978 -0.281231 N 3.283102 -1.414951 3.408855 -0.269080 N 4.247248 -0.319541 1.702966 -0.269438 N 2.536462 -1.747237 6.240495 -0.282492 N 1.552838 -0.618592 7.924830 -0.297231 N 4.689837 -3.373098 5.079490 -0.291753 N 6.912471 -3.228062 5.131001 -0.201564 N 6.162560 10.247041 0.095167 -0.281989 N 7.537919 4.669549 3.408855 -0.267446 N 6.573763 5.764959 1.702966 -0.268083 N -2.536423 4.337263 6.240495 -0.283920 N -1.552789 5.465908 7.924830 -0.297909 N 6.131194 2.711402 5.079490 -0.291007 N 3.908561 2.856438 5.131001 -0.202249 N 4.658441 4.162541 0.095167 -0.281232 N 2.127426 7.582427 5.724290 -0.269083 N 1.163280 6.487017 7.430179 -0.269440 N 2.874066 7.914713 2.892650 -0.282492 N 3.857690 6.786068 1.208315 -0.297232 N 0.720691 -2.628426 4.053655 -0.291743 N -1.501943 9.395538 4.002144 -0.201536 N -0.752032 -4.079565 9.037978 -0.281990 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 -2.705236 3.083738 4.566573 0.890607 106.400777 0.20151069E+04 0.64770613E+05 16.430173 13.099506 1.691128 2.321669 0.993704 51.158106 136.523092 0.596737 0.319332 -1.220484 -0.000007 -0.000002 0.000002 0.000008 0.016850 0.006516 0.002271 0.006182 0.024969 -0.021498 0.003937 0.017562 19.310830 18.675873 -0.792153 2.668981 17.894913 -0.906521 21.361703 0.000034 2 Ga 2.705264 -3.000762 4.566573 0.891901 106.262384 0.20117689E+04 0.64634129E+05 16.411838 13.084580 1.691207 2.322522 0.993826 51.099781 136.320158 0.597378 0.319134 -1.220719 -0.000001 0.000001 -0.000000 0.000002 -0.016586 -0.006733 0.002294 0.004095 0.028864 -0.021772 0.004268 0.017504 19.290020 18.661334 0.791014 -2.666437 17.874007 -0.907588 21.334718 0.000037 3 Ga 5.410500 6.084500 0.000000 0.898576 110.132798 0.20404642E+04 0.65769469E+05 16.743246 13.117985 1.656762 2.310256 0.993623 51.142596 136.526649 0.600861 0.316254 -1.223844 -0.000000 0.000000 -0.000001 0.000001 -0.017282 0.019126 0.010800 0.002038 -0.075007 -0.038633 0.007844 0.030789 20.203731 16.028881 -1.630596 -0.644897 22.688740 0.992467 21.893573 0.000001 4 Ga 5.410500 0.000000 0.000000 0.898368 110.158564 0.20405970E+04 0.65775740E+05 16.746940 13.118708 1.654183 2.309418 0.993575 51.149896 136.554436 0.600816 0.316269 -1.223813 0.000000 -0.000000 0.000001 0.000001 0.017735 -0.019542 0.011083 0.002887 -0.075641 -0.039304 0.007840 0.031464 20.210103 16.034714 1.630672 0.641303 22.693327 0.989927 21.902269 -0.000005 5 H -1.136183 2.376997 7.142119 0.068806 1.021021 0.72607658E+01 0.70955197E+02 1.775767 1.650502 -1.380770 2.197004 0.994259 4.126192 12.289555 0.445475 1.406957 -0.678847 0.010481 0.042142 0.012176 0.045100 0.003967 0.004014 0.003049 -0.018609 -0.002564 -0.010869 -0.000864 0.011733 1.827964 1.464727 0.275047 0.196537 2.328152 0.350475 1.691013 0.000007 6 H -2.770161 -0.186570 4.913632 0.111781 0.828163 0.55696473E+01 0.50636505E+02 1.525745 1.436949 -1.015791 2.409016 0.998824 3.432235 9.670812 0.484600 1.390229 -0.684932 -0.016071 -0.021465 -0.030834 0.040863 0.005992 0.013456 0.006681 -0.019289 0.007181 -0.019315 0.000763 0.018552 1.557130 1.445893 0.126827 0.331685 1.447057 0.267668 1.778440 0.000021 7 H -1.958580 -1.301194 6.795060 0.112019 0.833299 0.56666936E+01 0.51778881E+02 1.533170 1.450563 -1.090505 2.371458 0.998647 3.483044 9.861784 0.481402 1.392435 -0.684170 -0.011150 -0.034750 0.003399 0.036653 0.004939 0.009358 0.000695 -0.018878 -0.009901 -0.015624 0.002652 0.012972 1.561656 1.266556 0.092999 0.013722 2.035965 -0.210415 1.382447 0.000019 8 H 6.081411 1.122758 3.032204 0.080286 1.154783 0.88100041E+01 0.89764303E+02 1.879424 1.779486 -1.419769 2.168939 0.994859 4.208614 12.525794 0.446000 1.347858 -0.690723 -0.039611 -0.003041 0.035037 0.052971 0.004207 -0.008815 -0.000865 0.013650 0.015999 -0.010897 -0.003211 0.014108 1.900656 2.254549 0.140510 -0.472453 1.532841 0.012823 1.914577 0.000023 9 H -1.147020 2.073654 1.881428 0.114795 0.990832 0.69793865E+01 0.66347668E+02 1.648427 1.553617 -1.007453 2.405625 0.998692 3.404968 9.439402 0.496816 1.296887 -0.705210 0.043051 0.012179 0.000874 0.044749 0.005508 -0.008791 0.006196 0.033708 0.007841 -0.021530 0.001410 0.020120 1.670987 2.152449 0.349987 0.143407 1.475489 0.089227 1.385023 0.000037 10 H 3.170581 -5.162195 9.096612 0.111043 1.109660 0.79454064E+01 0.78025845E+02 1.778582 1.655288 -1.029659 2.383645 0.997739 3.576583 10.080565 0.482304 1.293190 -0.705650 0.019248 -0.010794 -0.042669 0.048038 0.007990 -0.013234 0.010765 0.024072 0.027007 -0.025253 0.003559 0.021694 1.823198 1.528502 -0.061015 -0.272558 1.493932 0.228815 2.447160 0.000019 11 H 0.313825 2.102530 5.059762 0.086463 0.983144 0.68932504E+01 0.65614780E+02 1.661788 1.557976 -0.922334 2.428108 0.998843 3.591731 10.108421 0.487304 1.320471 -0.698947 0.003025 -0.042877 0.025606 0.050033 -0.004182 0.005507 -0.015569 -0.003836 -0.028969 -0.019361 0.000588 0.018773 1.687334 1.408818 0.042755 -0.091361 1.953007 -0.496491 1.700175 0.000028 12 H -0.789925 4.928668 2.703411 0.104470 1.015568 0.72526249E+01 0.69846998E+02 1.691498 1.594725 -1.021006 2.387694 0.998395 3.575709 10.088636 0.483666 1.314945 -0.700394 -0.025437 0.023898 -0.025543 0.043250 0.000502 0.003800 -0.020228 0.007027 0.005950 -0.022079 0.002464 0.019615 1.716079 1.909790 -0.362801 0.333763 1.647782 -0.283402 1.590664 0.000035 13 H 1.731368 4.806646 2.666878 0.111616 0.979748 0.66436302E+01 0.63066209E+02 1.700927 1.561426 -1.063986 2.378315 0.996520 3.623025 10.400724 0.468863 1.376160 -0.687292 0.032181 0.022687 -0.016504 0.042693 0.002447 0.000568 -0.014203 0.021752 -0.027812 -0.022152 0.006307 0.015845 1.754491 1.913055 0.426766 -0.436207 1.684801 -0.287509 1.665618 0.000009 14 H 2.781025 1.833984 8.987015 0.108310 1.221409 0.89601754E+01 0.90558545E+02 1.884743 1.749156 -1.185399 2.309487 0.995324 3.694544 10.519497 0.473284 1.280477 -0.708307 0.032718 -0.029621 -0.002724 0.044219 -0.002065 0.001685 0.001652 0.011473 -0.066990 -0.022511 0.005201 0.017310 1.929698 2.105076 -0.557108 -0.142813 2.115738 0.080057 1.568282 0.000021 15 H 4.274301 9.874979 1.991026 0.070196 1.020264 0.72568703E+01 0.70943083E+02 1.778376 1.652668 -1.396747 2.190640 0.994054 4.131920 12.328990 0.443907 1.411410 -0.677972 0.010680 -0.041382 -0.012320 0.044479 -0.003958 -0.003874 0.002906 -0.018817 -0.002765 -0.010859 -0.000881 0.011741 1.830774 1.466605 -0.275775 -0.197061 2.332320 0.351395 1.693396 0.000007 16 H 2.640337 0.269546 4.219513 0.110587 0.829330 0.55773212E+01 0.50706021E+02 1.525017 1.436290 -1.011717 2.410465 0.998892 3.431324 9.657200 0.485716 1.387042 -0.685565 -0.016464 0.021938 0.030984 0.041381 -0.005912 -0.013574 0.006536 -0.019306 0.007310 -0.019430 0.000974 0.018456 1.556388 1.445264 -0.126735 -0.331464 1.446375 0.267448 1.777524 0.000016 17 H 3.451906 1.384170 2.338085 0.112407 0.833627 0.56683304E+01 0.51787360E+02 1.532167 1.449663 -1.087713 2.372308 0.998655 3.481596 9.850718 0.482200 1.390305 -0.684567 -0.011240 0.034680 -0.003667 0.036640 -0.004979 -0.009357 0.000757 -0.018943 -0.009448 -0.015638 0.002656 0.012982 1.560613 1.265832 -0.092908 -0.013698 2.034434 -0.210185 1.381571 0.000014 18 H 0.670921 -1.039782 6.100941 0.080286 1.154869 0.88144323E+01 0.89856734E+02 1.882669 1.782373 -1.438530 2.161536 0.994638 4.215417 12.565796 0.444545 1.351556 -0.689973 -0.039975 0.002888 -0.034837 0.053104 -0.004270 0.008623 -0.000962 0.013107 0.016506 -0.010774 -0.003104 0.013878 1.904005 2.258764 -0.140935 0.473695 1.535204 0.012892 1.918046 0.000027 19 H 4.263496 -1.990678 7.251717 0.114818 0.989454 0.69647001E+01 0.66145008E+02 1.643888 1.549653 -0.993311 2.411276 0.998768 3.399019 9.405322 0.498785 1.292998 -0.706041 0.043017 -0.011957 -0.000870 0.044656 -0.005678 0.008794 0.006358 0.033558 0.007486 -0.021592 0.001493 0.020099 1.666282 2.145515 -0.348365 -0.142791 1.471707 0.088825 1.381623 0.000041 20 H 8.581053 5.245171 0.036533 0.111666 1.111526 0.79640879E+01 0.78288805E+02 1.783760 1.659632 -1.045904 2.376912 0.997553 3.582707 10.117121 0.480423 1.296937 -0.704837 0.019153 0.010566 0.042307 0.047627 -0.008005 0.013091 0.010782 0.024309 0.026716 -0.025274 0.003703 0.021572 1.828716 1.532579 0.061308 0.274063 1.497710 0.229968 2.455859 0.000020 21 H 5.724321 -2.019554 4.073383 0.086372 0.982507 0.68866809E+01 0.65520255E+02 1.659355 1.555934 -0.920520 2.429138 0.998919 3.587774 10.086587 0.488357 1.318267 -0.699414 0.003096 0.043133 -0.025764 0.050338 0.004275 -0.005530 -0.015670 -0.003553 -0.029675 -0.019618 0.000737 0.018881 1.684790 1.407068 -0.042628 0.091164 1.949726 -0.495109 1.697577 0.000037 22 H 4.620587 7.323308 6.429734 0.103930 1.014972 0.72456458E+01 0.69750273E+02 1.689702 1.593110 -1.023300 2.386566 0.998366 3.572236 10.070706 0.484386 1.313547 -0.700708 -0.025733 -0.024106 0.025453 0.043488 -0.000610 -0.003659 -0.020319 0.007195 0.006187 -0.022202 0.002553 0.019649 1.714214 1.907660 0.362308 -0.333312 1.646001 -0.282962 1.588979 0.000040 23 H -3.679120 7.445330 6.466267 0.110822 0.981410 0.66593946E+01 0.63285249E+02 1.706496 1.566029 -1.080697 2.371321 0.996247 3.632857 10.451885 0.466705 1.381007 -0.686341 0.032514 -0.022658 0.016774 0.043034 -0.002472 -0.000837 -0.014124 0.021517 -0.028184 -0.022087 0.006315 0.015772 1.760458 1.919917 -0.429159 0.438634 1.690408 -0.289163 1.671050 0.000020 24 H 8.191497 10.417992 0.146130 0.107859 1.218305 0.89333403E+01 0.90226454E+02 1.882540 1.747351 -1.187716 2.309127 0.995298 3.690226 10.506247 0.473160 1.281675 -0.708088 0.033225 0.029700 0.002571 0.044639 0.001854 -0.001752 0.001640 0.011071 -0.066434 -0.022331 0.005365 0.016966 1.927355 2.102318 0.555887 0.142525 2.112928 0.079865 1.566820 0.000022 25 H 6.546711 3.790479 1.991026 0.068806 1.021019 0.72607497E+01 0.70955009E+02 1.775765 1.650501 -1.380765 2.197006 0.994259 4.126191 12.289554 0.445475 1.406959 -0.678847 -0.010480 -0.042142 -0.012176 0.045100 0.003967 0.004013 0.003049 -0.018609 -0.002563 -0.010869 -0.000864 0.011733 1.827963 1.464726 0.275047 0.196536 2.328150 0.350475 1.691012 0.000007 26 H 8.180689 6.354046 4.219513 0.111779 0.828166 0.55696731E+01 0.50636783E+02 1.525747 1.436951 -1.015790 2.409016 0.998824 3.432240 9.670820 0.484601 1.390226 -0.684933 0.016071 0.021465 0.030834 0.040863 0.005992 0.013456 0.006681 -0.019289 0.007181 -0.019315 0.000763 0.018552 1.557132 1.445894 0.126828 0.331686 1.447059 0.267669 1.778442 0.000021 27 H 7.369108 7.468670 2.338085 0.112018 0.833298 0.56666762E+01 0.51778669E+02 1.533167 1.450560 -1.090494 2.371463 0.998647 3.483035 9.861745 0.481404 1.392433 -0.684170 0.011150 0.034750 -0.003398 0.036652 0.004939 0.009358 0.000695 -0.018878 -0.009902 -0.015624 0.002652 0.012972 1.561653 1.266554 0.092999 0.013721 2.035960 -0.210414 1.382444 0.000019 28 H -0.670883 5.044718 6.100941 0.080284 1.154761 0.88097809E+01 0.89761330E+02 1.879393 1.779457 -1.419719 2.168962 0.994860 4.208536 12.525454 0.446006 1.347849 -0.690725 0.039612 0.003041 -0.035037 0.052971 0.004206 -0.008816 -0.000865 0.013650 0.015996 -0.010896 -0.003212 0.014109 1.900623 2.254509 0.140507 -0.472440 1.532819 0.012822 1.914543 0.000023 29 H -4.263452 4.093822 7.251717 0.114797 0.990857 0.69796203E+01 0.66350566E+02 1.648464 1.553650 -1.007500 2.405601 0.998692 3.405038 9.439699 0.496806 1.296899 -0.705207 -0.043050 -0.012178 -0.000874 0.044748 0.005506 -0.008791 0.006197 0.033708 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-2.374110 0.167318 5.571401 -0.051434 28.323473 0.39012950E+03 0.90479214E+04 8.391799 6.830605 -0.180464 1.926944 0.998560 29.317103 87.473178 0.588878 0.448478 -1.030683 0.013346 0.060749 -0.004541 0.062363 0.015474 0.013857 0.019414 -0.027442 -0.036796 -0.024938 -0.012888 0.037826 9.108817 6.852070 0.101530 3.573684 10.224468 0.154951 10.249914 0.000496 50 C 6.858357 1.172974 2.465036 0.127328 25.273945 0.33977338E+03 0.75744383E+04 7.586809 6.223564 0.260326 2.089690 0.999799 26.760014 77.010348 0.642724 0.427484 -1.048346 0.054898 -0.004069 -0.038954 0.067437 -0.015874 -0.015107 -0.030557 -0.003190 -0.047667 -0.045190 0.013983 0.031208 8.248633 8.930954 1.818679 -0.480020 6.004845 1.973524 9.810099 0.000278 51 C 8.236948 1.064784 0.816686 -0.070973 29.868006 0.41888587E+03 0.97870229E+04 8.351599 6.810998 0.306291 2.066076 0.999868 29.299398 84.820029 0.631240 0.415295 -1.061642 -0.064164 -0.024518 0.016539 0.070652 0.009015 -0.041444 0.009333 0.078925 0.021928 -0.049253 -0.016166 0.065419 9.037943 8.123882 1.248150 0.059078 6.367936 2.827417 12.622011 0.000293 52 C 8.835352 1.744693 1.837589 -0.068603 28.557119 0.40539881E+03 0.94195273E+04 8.176484 6.770682 0.196315 2.033676 0.999825 29.277970 85.254413 0.621650 0.424047 -1.053341 -0.033308 0.001469 0.060448 0.069033 0.009029 -0.039623 0.001780 0.080946 -0.035265 -0.039363 -0.027587 0.066950 8.736098 10.427509 2.447466 1.221593 6.506625 2.350086 9.274159 0.000304 53 C 0.367928 2.831118 4.513966 0.110751 23.832188 0.32134804E+03 0.70489818E+04 7.247693 6.036793 0.406035 2.137621 0.999867 26.307181 74.560037 0.656579 0.425273 -1.052021 -0.003874 0.030759 -0.030783 0.043689 -0.013934 0.025543 -0.004837 -0.075057 0.063217 -0.058110 0.020175 0.037935 7.680841 8.962828 0.131404 -0.519480 7.662563 -2.826082 6.417131 0.002017 54 C 1.128640 4.311138 3.150570 -0.061755 29.234264 0.40754592E+03 0.94647790E+04 8.297488 6.768511 0.149720 2.023525 0.999567 28.949614 83.780726 0.625650 0.421542 -1.056813 0.029994 -0.027958 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-0.000196 101 N 6.912471 -3.228062 5.131001 -0.201564 31.262745 0.49940998E+03 0.11859963E+05 8.085447 7.104221 0.842039 2.282938 0.999277 27.297989 72.785650 0.680570 0.378972 -1.116695 -0.132722 -0.081025 0.025884 0.157639 -0.064527 0.031937 -0.058806 -0.088386 0.064392 -0.088950 -0.026281 0.115230 8.491708 11.629419 0.437514 0.332628 7.536868 -1.667990 6.308838 0.000137 102 N 6.162560 10.247041 0.095167 -0.281989 39.239047 0.58933976E+03 0.14764029E+05 9.841141 7.992628 -0.330192 1.906937 0.997763 29.423789 83.815267 0.601482 0.406485 -1.084150 0.065802 -0.101252 -0.014433 0.121615 0.023155 -0.007048 -0.013132 0.066520 -0.075357 -0.037619 -0.016916 0.054535 11.157302 10.506346 -0.554745 -0.007519 16.896395 0.211367 6.069163 -0.000021 103 N 7.537919 4.669549 3.408855 -0.267446 39.545518 0.57197317E+03 0.14243208E+05 9.928753 7.904211 -0.423461 1.883572 0.997467 29.182085 83.277877 0.600484 0.409612 -1.080480 -0.017847 0.102297 -0.049774 0.115155 0.024100 0.021384 0.031581 -0.002087 -0.029952 -0.034744 -0.017355 0.052099 11.317475 8.431184 -1.004893 4.167735 13.416004 -2.577051 12.105237 -0.000042 104 N 6.573763 5.764959 1.702966 -0.268083 40.165528 0.58393779E+03 0.14598554E+05 9.993536 7.968357 -0.413741 1.888084 0.996816 29.165414 83.058518 0.600842 0.407758 -1.083044 0.064020 0.008030 0.104716 0.122998 0.016419 0.000141 0.011880 -0.083719 -0.068454 -0.033999 -0.024068 0.058067 11.394584 8.199514 -0.919868 4.333936 12.389617 -1.863963 13.594622 0.000014 105 N -2.536423 4.337263 6.240495 -0.283920 38.842291 0.60583751E+03 0.15288825E+05 9.803836 8.133462 -0.422266 1.876219 0.997285 29.698441 85.023597 0.592737 0.409474 -1.081715 -0.010947 0.045380 0.111817 0.121170 0.012845 -0.027501 -0.007880 0.039604 -0.071885 -0.035480 -0.011620 0.047100 10.944875 10.068953 2.105973 1.361470 8.930498 4.066866 13.835174 0.000023 106 N -1.552789 5.465908 7.924830 -0.297909 40.206553 0.61606389E+03 0.15602225E+05 9.987540 8.165353 -0.377668 1.881684 0.998052 30.031183 85.951381 0.595923 0.405841 -1.084813 -0.098309 -0.060279 -0.042544 0.122915 -0.010560 -0.029916 0.002056 0.044739 0.076154 -0.037880 -0.011362 0.049242 11.279217 11.384080 2.941408 2.356721 8.808822 3.709280 13.644749 -0.000007 107 N 6.131194 2.711402 5.079490 -0.291007 38.113142 0.61085817E+03 0.15459941E+05 9.678256 8.194720 -0.471567 1.859342 0.996638 29.917888 86.003471 0.587056 0.412249 -1.079012 -0.104785 -0.036418 0.044311 0.119455 -0.018596 0.009447 -0.032775 -0.035519 0.002685 -0.028390 -0.020744 0.049134 10.476379 14.856834 0.459501 -0.547371 8.377434 -2.293825 8.194870 -0.000185 108 N 3.908561 2.856438 5.131001 -0.202249 31.301350 0.50020472E+03 0.11883688E+05 8.091792 7.109643 0.840608 2.282312 0.999270 27.319075 72.859323 0.680336 0.378948 -1.116701 0.132968 -0.081579 0.026332 0.158206 0.064648 -0.032011 -0.059052 -0.090316 0.066630 -0.089977 -0.025923 0.115900 8.498535 11.641048 -0.439118 -0.331669 7.541727 -1.668486 6.312830 0.000072 109 N 4.658441 4.162541 0.095167 -0.281232 39.214353 0.58892037E+03 0.14750017E+05 9.835131 7.988329 -0.329685 1.907160 0.997765 29.410169 83.750199 0.601844 0.406337 -1.084313 -0.063847 -0.102306 -0.014348 0.121445 -0.024960 0.007085 -0.013227 0.066046 -0.075965 -0.038017 -0.017537 0.055554 11.150046 10.500249 0.553320 0.007298 16.884444 0.211583 6.065444 -0.000020 110 N 2.127426 7.582427 5.724290 -0.269083 39.570495 0.57236774E+03 0.14255219E+05 9.932017 7.906180 -0.422338 1.883862 0.997476 29.191265 83.305268 0.600507 0.409534 -1.080553 -0.018446 -0.102000 0.049153 0.114718 -0.023784 -0.021272 0.031629 -0.002079 -0.030872 -0.034958 -0.016908 0.051866 11.321916 8.434633 1.005516 -4.170790 13.419856 -2.578565 12.111258 -0.000046 111 N 1.163280 6.487017 7.430179 -0.269440 40.246609 0.58528095E+03 0.14641484E+05 10.008451 7.978673 -0.406205 1.889925 0.996771 29.206224 83.218836 0.600285 0.407876 -1.082896 0.063741 -0.008553 -0.104321 0.122551 -0.015930 -0.000358 0.011891 -0.083122 -0.067689 -0.033575 -0.023943 0.057518 11.412977 8.212282 0.922400 -4.343435 12.407500 -1.868789 13.619150 0.000011 112 N 2.874066 7.914713 2.892650 -0.282492 38.813365 0.60526144E+03 0.15270973E+05 9.800622 8.130811 -0.423729 1.875971 0.997260 29.683456 84.977247 0.592688 0.409596 -1.081612 -0.010546 -0.046158 -0.112763 0.122300 -0.012333 0.027235 -0.006805 0.040854 -0.071917 -0.035096 -0.011856 0.046952 10.941379 10.066806 -2.105749 -1.361877 8.927487 4.064845 13.829843 0.000020 113 N 3.857690 6.786068 1.208315 -0.297232 40.221862 0.61635696E+03 0.15611273E+05 9.989029 8.166667 -0.378059 1.880949 0.998136 30.040415 85.978126 0.595952 0.405778 -1.084871 -0.099416 0.060238 0.042739 0.123850 0.010760 0.030210 0.001388 0.046049 0.076036 -0.038665 -0.011017 0.049681 11.280536 11.383964 -2.940261 -2.353756 8.809278 3.709629 13.648366 -0.000008 114 N 0.720691 -2.628426 4.053655 -0.291743 38.161991 0.61182225E+03 0.15491422E+05 9.688493 8.202660 -0.475254 1.857824 0.996669 29.945967 86.121582 0.586576 0.412397 -1.078847 -0.104777 0.035887 -0.043852 0.119118 0.018977 -0.009147 -0.033274 -0.035623 0.001456 -0.029079 -0.020592 0.049670 10.488129 14.876834 -0.461522 0.549126 8.384890 -2.295279 8.202663 -0.000194 115 N -1.501943 9.395538 4.002144 -0.201536 31.262388 0.49940236E+03 0.11859724E+05 8.085338 7.104127 0.842107 2.282961 0.999277 27.297884 72.784930 0.680581 0.378968 -1.116700 0.132732 0.081030 -0.025893 0.157651 -0.064528 0.031943 -0.058808 -0.088396 0.064391 -0.088954 -0.026284 0.115237 8.491592 11.629249 0.437501 0.332626 7.536766 -1.667970 6.308762 0.000137 116 N -0.752032 -4.079565 9.037978 -0.281990 39.239024 0.58933959E+03 0.14764025E+05 9.841142 7.992630 -0.330191 1.906938 0.997763 29.423780 83.815268 0.601481 0.406485 -1.084150 -0.065801 0.101252 0.014434 0.121615 0.023155 -0.007048 -0.013133 0.066520 -0.075356 -0.037620 -0.016916 0.054535 11.157302 10.506335 -0.554735 -0.007518 16.896404 0.211358 6.069167 -0.000022 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.034381 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.