192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.466400 0.000000 0.000000 }, { -4.488888 13.729713 0.000000 }, { 4.488792 6.864923 11.890278 }] Ga 2.866081 4.949586 4.437452 1.482019 Ga 1.151297 15.594244 6.458799 1.337069 Ga 7.354862 8.233053 5.385107 1.483210 Ga 10.128925 11.526133 7.046179 1.335635 Ga 11.843658 7.411997 2.067719 1.481911 Ga 5.640118 14.068894 10.275578 1.335989 Ga 10.600223 15.645050 7.452826 1.482019 Ga 12.315007 5.000392 5.431479 1.337070 Ga 6.111442 12.361583 6.505171 1.483210 Ga 3.337379 9.068503 4.844099 1.335635 Ga 1.622646 13.182639 9.822559 1.481910 Ga 7.826186 6.525742 1.614700 1.335989 P -1.597202 15.736337 4.745410 1.545682 P 0.745107 7.126430 3.965408 1.599062 P 7.380445 9.971248 7.779809 1.546680 P 5.233909 6.735818 3.735925 1.599343 P 2.891620 15.481687 11.255337 1.547146 P 9.722710 6.732388 4.188945 1.598347 P 15.063506 4.858299 7.144868 1.545682 P 12.721197 13.468206 7.924870 1.599062 P 6.085859 10.623388 4.110469 1.546680 P 8.232395 13.858818 8.154353 1.599343 P 10.574684 5.112949 0.634941 1.547146 P 3.743594 13.862248 7.701333 1.598347 H 2.329609 14.319430 4.650288 0.330499 H 1.030099 14.585097 4.159219 0.326947 H 5.835429 4.278209 5.452881 0.258659 H 1.205165 16.368614 8.917709 0.319714 H -0.086267 16.751669 8.339841 0.319653 H 7.366566 2.053983 3.177082 0.105924 H 5.983562 2.927194 3.464827 0.105173 H 7.273639 5.233805 6.841666 0.108717 H 3.221073 17.593982 7.437369 0.105008 H 7.855387 4.086674 4.379189 0.116764 H 3.788009 16.508637 5.350625 0.082937 H 1.607797 18.423951 8.822586 0.116822 H 5.011288 4.889880 7.629991 0.108098 H 11.307247 10.597330 9.054447 0.330456 H 10.007743 10.039217 9.069904 0.326593 H 10.324196 9.448133 5.458827 0.259547 H 10.182773 13.268423 5.146112 0.320013 H 8.891350 12.576446 5.103307 0.320649 H 11.855340 8.589356 8.522951 0.105060 H 10.472340 8.401941 7.622857 0.104884 H 11.762398 10.173053 3.936871 0.108034 H 12.198705 11.373721 4.825075 0.103730 H 12.344163 8.614056 6.161542 0.116469 H 12.765654 10.109226 6.808373 0.081700 H 10.585421 12.158366 3.413699 0.117174 H 9.500037 11.027727 3.840560 0.107579 H 6.818413 16.272512 10.075822 0.330800 H 5.518905 16.564958 10.551433 0.327214 H 1.346599 6.868294 0.978570 0.258875 H 5.693998 11.552235 9.716735 0.320231 H 4.402570 11.861157 10.337408 0.320749 H 2.877706 9.951297 0.190244 0.105571 H 1.494713 9.265501 0.802594 0.104817 H 2.784822 5.187778 1.111741 0.107585 H 7.709919 12.221568 11.518112 0.103453 H 3.366553 7.893906 1.349547 0.117346 H 8.276840 14.571409 11.621558 0.082818 H 6.096655 10.606954 11.544271 0.117228 H 0.522468 4.677029 0.419727 0.107959 H 11.136695 6.275206 7.239990 0.330499 H 12.436205 6.009539 7.731059 0.326946 H 7.630875 16.316427 6.437397 0.258659 H 12.261139 4.226022 2.972570 0.319714 H 13.552571 3.842967 3.550437 0.319653 H 6.099738 18.540653 8.713196 0.105923 H 7.482742 17.667442 8.425451 0.105173 H 6.192665 15.360831 5.048612 0.108717 H 10.245231 3.000654 4.452909 0.105008 H 5.610917 16.507962 7.511089 0.116764 H 9.678295 4.085999 6.539653 0.082937 H 11.858507 2.170685 3.067692 0.116822 H 8.455016 15.704756 4.260287 0.108098 H 2.159057 9.997306 2.835831 0.330456 H 3.458561 10.555419 2.820374 0.326592 H 3.142108 11.146503 6.431451 0.259547 H 3.283531 7.326213 6.744166 0.320013 H 4.574954 8.018190 6.786971 0.320649 H 1.610964 12.005280 3.367327 0.105059 H 2.993964 12.192695 4.267421 0.104884 H 1.703906 10.421583 7.953407 0.108034 H 1.267599 9.220915 7.065203 0.103730 H 1.122141 11.980580 5.728736 0.116469 H 0.700650 10.485410 5.081905 0.081700 H 2.880883 8.436270 8.476579 0.117174 H 3.966267 9.566909 8.049718 0.107579 H 6.647891 4.322124 1.814456 0.330800 H 7.947399 4.029678 1.338845 0.327214 H 12.119705 13.726342 10.911708 0.258875 H 7.772306 9.042401 2.173543 0.320231 H 9.063734 8.733479 1.552870 0.320749 H 10.588598 10.643339 11.700034 0.105570 H 11.971591 11.329135 11.087684 0.104817 H 10.681482 15.406858 10.778537 0.107585 H 5.756385 8.373068 0.372166 0.103453 H 10.099751 12.700730 10.540731 0.117346 H 5.189464 6.023227 0.268720 0.082818 H 7.369649 9.987682 0.346007 0.117228 H 12.943836 15.917607 11.470551 0.107959 C 6.772698 2.358786 3.845316 -0.010855 C 7.456788 3.310261 4.794160 -0.078687 C 6.950451 4.344121 7.050935 -0.094512 C 1.310189 18.084136 8.008102 -0.006718 C 11.261468 9.015660 7.924870 -0.009910 C 11.945555 9.361642 6.626452 -0.077425 C 11.439203 10.799132 4.602727 -0.092349 C 10.287819 11.622912 4.115225 -0.007490 C 2.283843 9.220189 0.120092 -0.010021 C 2.967945 7.922734 0.469666 -0.080549 C 2.461624 5.451384 0.236617 -0.091164 C 5.799042 11.482224 11.657229 -0.008831 C 6.693606 18.235850 8.044962 -0.010854 C 6.009516 17.284375 7.096118 -0.078687 C 6.515853 16.250515 4.839343 -0.094512 C 12.156115 2.510500 3.882176 -0.006718 C 2.204836 11.578976 3.965408 -0.009909 C 1.520749 11.232994 5.263826 -0.077425 C 2.027101 9.795504 7.287551 -0.092349 C 3.178485 8.971724 7.775053 -0.007490 C 11.182461 11.374447 11.770186 -0.010021 C 10.498359 12.671902 11.420612 -0.080549 C 11.004680 15.143252 11.653661 -0.091164 C 7.667262 9.112412 0.233049 -0.008831 N 1.761323 14.926970 4.601538 -0.639824 N 6.500675 3.639780 5.850017 -0.322556 N 0.806555 16.698123 8.168621 -0.609132 N 10.738965 10.251338 8.552677 -0.639473 N 10.989433 10.111280 5.813157 -0.321473 N 9.784173 12.454938 5.235289 -0.609950 N 6.250135 16.010964 10.626341 -0.640150 N 2.011837 6.843577 0.227104 -0.320796 N 5.295392 12.036211 10.376646 -0.609830 N 11.704981 5.667666 7.288740 -0.639824 N 6.965629 16.954856 6.040261 -0.322556 N 12.659749 3.896513 3.721657 -0.609132 N 2.727339 10.343298 3.337601 -0.639473 N 2.476871 10.483356 6.077121 -0.321473 N 3.682131 8.139698 6.654989 -0.609950 N 7.216169 4.583672 1.263937 -0.640150 N 11.454467 13.751059 11.663174 -0.320796 N 8.170912 8.558425 1.513632 -0.609830 O -0.499691 16.269742 5.669285 -0.888741 O 2.390726 3.256710 3.947572 -0.798729 O 10.686854 15.262667 5.660961 -0.817543 O -1.182432 14.642760 3.828670 -0.831315 O 1.632549 5.944299 3.506443 -0.811646 O 0.093326 7.692773 2.668178 -0.806792 O 1.546353 8.199411 4.653855 -0.817073 O 13.093802 6.640403 4.878581 -0.835030 O 8.477950 10.504642 6.855934 -0.889160 O 6.879501 8.655251 7.096118 -0.799847 O 6.198088 11.000976 7.732248 -0.817260 O 7.795216 9.724121 9.185240 -0.831364 O 6.121347 6.929414 4.989161 -0.811716 O 4.582145 5.329210 3.894066 -0.806393 O 6.035156 6.795535 2.462477 -0.817366 O 4.116191 7.769665 3.700255 -0.834505 O 3.989138 14.414889 11.255337 -0.889305 O -2.098118 8.682675 0.846588 -0.798777 O 1.709271 14.925629 10.387347 -0.817662 O 3.306375 16.822391 10.766647 -0.831681 O 10.610137 7.720923 3.394674 -0.810538 O 9.070935 7.572653 5.328034 -0.807214 O 10.523970 5.599690 4.773947 -0.817627 O 8.605000 6.184568 3.311442 -0.834565 O 13.965995 4.324894 6.220993 -0.888741 O 11.075578 17.337926 7.942706 -0.798729 O 2.779450 5.331969 6.229317 -0.817543 O 14.648736 5.951876 8.061608 -0.831315 O 11.833755 14.650337 8.383835 -0.811646 O 13.372978 12.901863 9.222100 -0.806792 O 11.919951 12.395225 7.236423 -0.817073 O 0.372502 13.954233 7.011697 -0.835030 O 4.988354 10.089994 5.034344 -0.889160 O 6.586803 11.939385 4.794160 -0.799847 O 7.268216 9.593660 4.158030 -0.817260 O 5.671088 10.870515 2.705038 -0.831364 O 7.344957 13.665222 6.901117 -0.811716 O 8.884159 15.265426 7.996212 -0.806393 O 7.431148 13.799101 9.427801 -0.817366 O 9.350113 12.824971 8.190023 -0.834505 O 9.477166 6.179747 0.634941 -0.889305 O 15.564422 11.911961 11.043690 -0.798777 O 11.757033 5.669007 1.502931 -0.817662 O 10.159929 3.772245 1.123631 -0.831681 O 2.856167 12.873713 8.495604 -0.810538 O 4.395369 13.021983 6.562244 -0.807214 O 2.942334 14.994946 7.116331 -0.817627 O 4.861304 14.410068 8.578836 -0.834565 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 2.866081 4.949586 4.437452 1.482019 60.763367 0.12247620E+04 0.35160211E+05 11.585604 10.415933 0.565476 2.066995 0.999969 41.110033 107.639379 0.642289 0.332182 -1.194724 0.015735 -0.002761 -0.032398 0.036123 -0.004066 0.033464 0.010480 0.040731 0.073687 -0.037776 -0.013411 0.051186 12.788692 14.149579 0.287038 -0.598376 14.198687 -3.017701 10.017812 0.000002 2 Ga 1.151297 15.594244 6.458799 1.337069 64.361689 0.12549508E+04 0.36127403E+05 12.646498 11.091670 0.774151 2.139596 0.994178 42.202822 109.468109 0.578759 0.367619 -1.168679 -0.024991 -0.080579 0.017939 0.086252 -0.028566 0.048823 -0.010497 0.076921 -0.178140 -0.075934 -0.017792 0.093726 14.385729 17.232171 0.000109 0.980940 14.224698 -3.306616 11.700318 0.000001 3 Ga 7.354862 8.233053 5.385107 1.483210 60.714367 0.12235008E+04 0.35114633E+05 11.579921 10.411170 0.564136 2.066867 0.999972 41.084671 107.555348 0.642386 0.332220 -1.194700 0.016870 -0.027243 0.019148 0.037329 0.031548 -0.013617 -0.030309 0.008029 -0.026774 -0.038349 -0.013570 0.051920 12.782149 14.142240 -0.664114 0.049796 13.669206 3.317099 10.535001 0.000003 4 Ga 10.128925 11.526133 7.046179 1.335635 64.430290 0.12565872E+04 0.36185840E+05 12.652681 11.096502 0.781508 2.141322 0.994095 42.231703 109.555623 0.578828 0.367461 -1.168820 -0.024772 0.056346 0.061134 0.086752 0.056615 0.000876 0.026625 0.106669 -0.089909 -0.075707 -0.018133 0.093840 14.393287 17.242773 0.853481 -0.490691 15.202466 2.747697 10.734620 0.000005 5 Ga 11.843658 7.411997 2.067719 1.481911 60.749280 0.12244202E+04 0.35147150E+05 11.583090 10.413995 0.568117 2.067752 0.999969 41.104792 107.612731 0.642408 0.332151 -1.194778 0.016194 0.029495 0.014468 0.036627 -0.027179 -0.020101 0.019445 -0.011898 -0.084215 -0.038186 -0.013366 0.051553 12.785769 14.147842 0.374723 0.551677 8.447593 -0.301334 15.761874 0.000002 6 Ga 5.640118 14.068894 10.275578 1.335989 64.420064 0.12563573E+04 0.36178256E+05 12.653092 11.097284 0.777943 2.140321 0.994175 42.230893 109.558893 0.578656 0.367580 -1.168703 -0.025107 0.025055 -0.079488 0.087043 -0.028049 -0.049071 -0.016952 0.122910 -0.038696 -0.075755 -0.017615 0.093371 14.393335 17.242630 -0.849602 -0.493435 9.474276 0.561255 16.463099 0.000004 7 Ga 10.600223 15.645050 7.452826 1.482019 60.763369 0.12247620E+04 0.35160213E+05 11.585604 10.415933 0.565476 2.066995 0.999969 41.110034 107.639379 0.642289 0.332182 -1.194724 -0.015735 0.002761 0.032398 0.036123 -0.004066 0.033464 0.010480 0.040731 0.073687 -0.037776 -0.013411 0.051186 12.788692 14.149579 0.287038 -0.598376 14.198686 -3.017701 10.017811 0.000000 8 Ga 12.315007 5.000392 5.431479 1.337070 64.361687 0.12549507E+04 0.36127402E+05 12.646497 11.091670 0.774151 2.139596 0.994178 42.202821 109.468106 0.578759 0.367619 -1.168679 0.024991 0.080579 -0.017939 0.086252 -0.028566 0.048823 -0.010497 0.076921 -0.178140 -0.075934 -0.017792 0.093726 14.385728 17.232170 0.000109 0.980940 14.224698 -3.306616 11.700317 0.000004 9 Ga 6.111442 12.361583 6.505171 1.483210 60.714369 0.12235009E+04 0.35114636E+05 11.579921 10.411170 0.564136 2.066867 0.999972 41.084672 107.555351 0.642386 0.332220 -1.194700 -0.016870 0.027243 -0.019148 0.037329 0.031548 -0.013617 -0.030309 0.008029 -0.026774 -0.038349 -0.013571 0.051920 12.782149 14.142241 -0.664114 0.049796 13.669207 3.317099 10.535001 0.000003 10 Ga 3.337379 9.068503 4.844099 1.335635 64.430294 0.12565873E+04 0.36185844E+05 12.652682 11.096503 0.781508 2.141322 0.994095 42.231705 109.555630 0.578828 0.367461 -1.168820 0.024772 -0.056346 -0.061134 0.086752 0.056615 0.000876 0.026625 0.106669 -0.089909 -0.075707 -0.018133 0.093840 14.393287 17.242774 0.853481 -0.490691 15.202467 2.747697 10.734621 0.000003 11 Ga 1.622646 13.182639 9.822559 1.481910 60.749282 0.12244202E+04 0.35147151E+05 11.583091 10.413995 0.568117 2.067752 0.999969 41.104792 107.612734 0.642408 0.332151 -1.194778 -0.016194 -0.029495 -0.014468 0.036627 -0.027179 -0.020101 0.019445 -0.011898 -0.084215 -0.038186 -0.013366 0.051553 12.785770 14.147842 0.374723 0.551676 8.447593 -0.301334 15.761875 0.000001 12 Ga 7.826186 6.525742 1.614700 1.335989 64.420068 0.12563574E+04 0.36178260E+05 12.653093 11.097284 0.777943 2.140321 0.994175 42.230895 109.558899 0.578656 0.367580 -1.168703 0.025107 -0.025055 0.079488 0.087043 -0.028049 -0.049071 -0.016952 0.122910 -0.038697 -0.075755 -0.017615 0.093371 14.393336 17.242631 -0.849602 -0.493435 9.474276 0.561254 16.463100 0.000005 13 P -1.597202 15.736337 4.745410 1.545682 57.808800 0.10348489E+04 0.30027935E+05 12.228647 10.297634 0.331829 1.898087 0.999887 46.855083 146.570049 0.549324 0.384264 -1.092727 -0.059928 0.013039 -0.011374 0.062376 0.026131 0.045297 -0.027699 0.090094 -0.064052 -0.075084 -0.003014 0.078098 13.424593 13.751555 -0.490153 0.125230 15.601976 -1.929567 10.920247 0.000002 14 P 0.745107 7.126430 3.965408 1.599062 55.592348 0.85476533E+03 0.23685120E+05 12.345483 9.738209 0.587964 1.986086 0.999842 44.764529 137.601208 0.531294 0.416047 -1.069413 -0.000082 0.020308 -0.023497 0.031057 -0.022159 -0.045290 0.016468 -0.040512 0.153738 -0.067386 -0.008587 0.075973 14.307647 16.982770 2.423393 1.612302 13.385772 0.252505 12.554398 0.000003 15 P 7.380445 9.971248 7.779809 1.546680 57.755520 0.10335990E+04 0.29983800E+05 12.224222 10.293809 0.333227 1.898688 0.999879 46.828566 146.486945 0.549212 0.384442 -1.092556 -0.059783 -0.016591 -0.005957 0.062328 0.026675 -0.044680 0.008819 0.054647 -0.165842 -0.075225 -0.002138 0.077363 13.419806 13.747920 0.352440 0.360765 13.755871 2.990419 12.755627 0.000003 16 P 5.233909 6.735818 3.735925 1.599343 55.568687 0.85439588E+03 0.23669872E+05 12.337413 9.732678 0.591304 1.987479 0.999825 44.730461 137.435416 0.531781 0.415754 -1.069713 0.000237 -0.031282 -0.006206 0.031892 -0.028462 0.041572 -0.032778 -0.067170 0.067482 -0.066504 -0.009211 0.075715 14.297698 16.971110 0.182528 -2.902895 12.534227 0.233372 13.387755 0.000003 17 P 2.891620 15.481687 11.255337 1.547146 57.774012 0.10341400E+04 0.30003275E+05 12.225376 10.295111 0.331050 1.898059 0.999892 46.828899 146.494883 0.549291 0.384339 -1.092636 -0.060171 0.003303 0.017115 0.062645 -0.051285 -0.000481 0.019884 0.104729 -0.019174 -0.074974 -0.002295 0.077269 13.420867 13.749781 0.136456 -0.487117 10.416850 -1.061929 16.095971 0.000001 18 P 9.722710 6.732388 4.188945 1.598347 55.623505 0.85538087E+03 0.23706282E+05 12.350260 9.742138 0.585777 1.985589 0.999831 44.778929 137.654353 0.531156 0.416083 -1.069398 0.000483 0.009243 0.031001 0.032353 0.049312 0.004510 0.016552 -0.095672 -0.013379 -0.066560 -0.008030 0.074590 14.313129 16.989675 -2.609888 1.294345 12.986370 -0.486011 12.963342 0.000003 19 P 15.063506 4.858299 7.144868 1.545682 57.808800 0.10348489E+04 0.30027935E+05 12.228646 10.297633 0.331829 1.898087 0.999887 46.855080 146.570029 0.549324 0.384264 -1.092727 0.059928 -0.013039 0.011374 0.062376 0.026131 0.045297 -0.027699 0.090094 -0.064052 -0.075084 -0.003014 0.078098 13.424592 13.751554 -0.490153 0.125230 15.601975 -1.929568 10.920246 0.000002 20 P 12.721197 13.468206 7.924870 1.599062 55.592352 0.85476542E+03 0.23685123E+05 12.345484 9.738210 0.587964 1.986086 0.999842 44.764532 137.601220 0.531294 0.416047 -1.069413 0.000082 -0.020309 0.023497 0.031057 -0.022159 -0.045290 0.016468 -0.040512 0.153738 -0.067386 -0.008587 0.075973 14.307648 16.982771 2.423393 1.612302 13.385773 0.252505 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0.30179186E+05 11.635431 10.147427 -0.353651 1.866676 0.996343 33.708593 96.259695 0.590568 0.364280 -1.135445 -0.036138 -0.016434 0.054382 0.067331 0.009350 -0.007083 -0.009745 0.005038 0.051889 -0.018733 -0.004779 0.023512 12.968889 19.705672 4.926001 -1.730017 10.851097 0.592328 8.349897 0.000001 178 O 6.586803 11.939385 4.794160 -0.799847 42.337925 0.71712090E+03 0.18487181E+05 9.648444 8.265719 0.037553 2.036058 0.995142 30.362405 82.075755 0.665009 0.357273 -1.142794 0.055504 0.040284 -0.048690 0.084108 0.009555 -0.017482 0.028797 -0.007009 0.024241 -0.037312 0.003056 0.034256 10.913840 8.225158 2.399742 1.067405 13.899977 5.589816 10.616385 0.000000 179 O 7.268216 9.593660 4.158030 -0.817260 42.647767 0.85102692E+03 0.22857650E+05 9.626859 9.019772 -0.096322 1.989434 0.993613 30.964094 84.937914 0.636119 0.358492 -1.143868 0.055096 0.022764 -0.048304 0.076727 -0.014961 -0.000690 -0.010472 -0.021387 0.002216 -0.020302 -0.001665 0.021967 10.120902 11.238430 -3.685783 -0.512591 11.322391 0.930775 7.801886 0.000001 180 O 5.671088 10.870515 2.705038 -0.831364 31.485415 0.58020201E+03 0.14140925E+05 7.607152 7.258671 0.781019 2.254673 0.998383 30.328147 78.893028 0.737974 0.340539 -1.160254 -0.015130 0.017813 -0.109849 0.112307 0.001266 0.011034 0.020712 0.045618 0.010062 -0.035823 0.007023 0.028800 7.597600 6.574466 -0.160579 1.012056 5.742727 0.358436 10.475606 0.000005 181 O 7.344957 13.665222 6.901117 -0.811716 44.016312 0.82297815E+03 0.21910191E+05 9.835647 8.866871 -0.081605 2.000759 0.993164 30.567123 83.359758 0.642191 0.358248 -1.144568 -0.007482 0.045785 -0.069758 0.083776 0.008629 0.007011 0.007080 -0.012653 0.024981 -0.015340 -0.001779 0.017119 10.679450 11.986953 2.936486 3.317243 10.578586 1.791712 9.472811 0.000001 182 O 8.884159 15.265426 7.996212 -0.806393 44.853000 0.75141492E+03 0.19541396E+05 9.964256 8.427225 0.106693 2.064012 0.994596 30.104124 80.954435 0.664523 0.354422 -1.148451 -0.031528 0.060196 0.001397 0.067967 0.010886 -0.001326 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0.996303 33.708121 96.237360 0.590883 0.364116 -1.135634 -0.036252 0.055383 -0.012924 0.067442 -0.010989 -0.004342 -0.007435 -0.025278 -0.035526 -0.018422 -0.005116 0.023539 12.964242 19.697085 -3.959532 -3.400317 8.460461 0.786943 10.735181 0.000001 186 O 15.564422 11.911961 11.043690 -0.798777 42.296256 0.71626904E+03 0.18460147E+05 9.644239 8.262462 0.032039 2.034954 0.995186 30.339108 82.007507 0.664926 0.357416 -1.142654 0.054941 -0.061428 -0.010643 0.083098 -0.020460 0.000999 -0.018598 0.010664 0.080955 -0.037866 0.002663 0.035202 10.908781 8.223714 -0.275567 -2.611156 6.593534 -1.372051 17.909095 0.000000 187 O 11.757033 5.669007 1.502931 -0.817662 42.636524 0.85073430E+03 0.22846957E+05 9.623052 9.016696 -0.090811 1.991055 0.993527 30.962377 84.917384 0.636414 0.358370 -1.144009 0.055576 -0.053409 0.004870 0.077233 0.007008 0.013128 0.008555 -0.023424 -0.004015 -0.020213 -0.001151 0.021364 10.116434 11.234080 1.398452 3.445233 7.872754 1.059370 11.242467 0.000001 188 O 10.159929 3.772245 1.123631 -0.831681 31.492630 0.58038216E+03 0.14146392E+05 7.608193 7.259739 0.783360 2.255256 0.998392 30.331519 78.904424 0.737930 0.340533 -1.160260 -0.015167 -0.104316 0.039892 0.112709 0.008858 -0.006608 -0.022091 0.042147 0.000953 -0.035333 0.006805 0.028528 7.598574 6.575599 0.956973 -0.367368 8.983004 -2.228749 7.237119 0.000005 189 O 2.856167 12.873713 8.495604 -0.810538 43.965171 0.82177420E+03 0.21869331E+05 9.826580 8.859152 -0.076710 2.002316 0.993259 30.547927 83.280673 0.642629 0.358148 -1.144689 -0.007301 -0.082663 -0.004616 0.083114 0.002110 -0.011037 -0.006400 -0.011102 0.029100 -0.015308 -0.001983 0.017290 10.669151 11.975095 1.402931 -4.196257 8.190544 -0.417030 11.841813 0.000001 190 O 4.395369 13.021983 6.562244 -0.807214 44.924508 0.75283407E+03 0.19588310E+05 9.975545 8.435747 0.105326 2.063169 0.994549 30.129782 81.054539 0.664094 0.354470 -1.148367 -0.032161 -0.028394 -0.052761 0.068002 -0.005940 -0.008581 0.007261 0.012015 -0.042643 -0.018298 -0.000758 0.019056 11.318773 13.450128 -4.063221 -2.751234 11.286743 3.813108 9.219447 0.000001 191 O 2.942334 14.994946 7.116331 -0.817627 56.080586 0.86453895E+03 0.23311463E+05 11.697548 9.130579 -0.127805 1.979114 0.994405 30.938369 85.024568 0.628171 0.361612 -1.141428 -0.022130 0.074244 -0.022417 0.080650 0.000397 0.011449 0.016869 -0.010089 -0.021189 -0.022332 0.000937 0.021395 14.143903 17.148911 -7.291516 5.183559 14.726757 -5.303899 10.556042 0.000002 192 O 4.861304 14.410068 8.578836 -0.834565 51.823667 0.91065660E+03 0.24935994E+05 11.114509 9.403013 -0.246920 1.925977 0.995631 31.867587 88.951189 0.614361 0.364092 -1.136743 0.051165 0.065855 0.022333 0.086334 0.006125 0.012221 -0.010930 -0.001876 0.018482 -0.019678 0.003112 0.016567 12.607708 15.339675 1.067221 5.880523 7.599222 0.441650 14.884227 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000224 The total net atomic charge of the unit cell is -0.000007 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= 47140 The rms potential error without charges in kcal/mol is= 8.87151 The rms potential error with partial charges in kcal/mol is= 1.14952 The RRMSE value at monopole order= 0.12957 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.14723 The RRMSE value at monopole order with cloud penetration is= 0.12932 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28224 The RRMSE value at dipole order= 0.03181 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27316 The RRMSE value at dipole order with cloud penetration= 0.03079 ****************************************************** 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.