176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.506500 0.000000 0.000000 }, { 0.000000 13.506500 0.000000 }, { 0.000000 0.000000 15.907600 }] S 2.698194 3.570038 6.752935 0.154287 S 9.935652 9.804638 14.620993 0.139154 S 9.528836 3.054225 2.724654 0.142826 S 3.322329 10.303974 10.744470 0.147110 S 9.910394 3.764802 9.340625 0.136449 S 2.756271 9.860015 1.256382 0.133882 S 3.452667 3.358391 13.308139 0.152378 S 9.393501 10.256431 5.371042 0.137024 O 1.679128 5.962039 8.327310 -0.524540 O 0.175720 6.769458 6.814975 -0.650307 O 3.823420 1.614567 3.487105 -0.560765 O 4.045332 1.047969 5.489236 -0.572263 O 10.931756 7.377791 0.224456 -0.582363 O 12.535383 6.687203 14.666330 -0.608305 O 8.986145 11.935964 11.419112 -0.560125 O 8.635651 12.376141 13.438900 -0.564403 O 7.175463 1.995856 4.313664 -0.568740 O 6.351837 0.507439 2.798465 -0.631686 O 11.517668 4.130693 15.367219 -0.557420 O 12.007684 4.465249 1.468749 -0.571396 O 5.622216 11.486468 12.340321 -0.569956 O 6.408564 12.966915 10.794102 -0.638953 O 1.263398 9.326914 7.493275 -0.571098 O 0.773247 8.994519 9.504791 -0.556308 O 10.749418 6.355213 7.979093 -0.550729 O 12.588463 6.798362 9.252019 -0.614131 O 9.034363 1.582557 12.525803 -0.569221 O 8.622279 1.161154 10.511265 -0.565492 O 1.683450 7.482871 15.599629 -0.533041 O 0.133714 6.739203 1.192275 -0.654879 O 3.796002 11.855195 4.523962 -0.563057 O 4.083150 12.400048 2.521196 -0.575875 O 5.934756 2.367554 11.864206 -0.551482 O 6.446247 0.604416 13.217307 -0.643838 O 1.210182 4.168376 0.555175 -0.571008 O 0.761091 4.507794 14.441556 -0.557620 O 6.823754 11.111527 3.973718 -0.541759 O 6.343328 12.940172 5.247758 -0.641129 O 11.566291 9.377293 8.566561 -0.568767 O 12.025917 9.018425 6.553772 -0.570191 C 2.786526 3.067461 5.116839 -0.160365 C 1.697632 4.874766 6.264413 -0.098214 C 1.198162 5.894507 7.208529 0.558609 C 3.564230 1.888884 4.688129 0.557566 C 1.434525 4.893135 4.908449 -0.104828 C 2.067710 3.866641 4.250511 -0.084405 C 6.725562 2.950900 8.085197 0.007459 C 5.465675 2.225601 8.556698 -0.411329 C 9.932005 10.394737 13.015121 -0.156095 C 10.973896 8.540700 14.115768 -0.101363 C 11.460670 7.503266 15.040636 0.569103 C 9.171589 11.590333 12.615522 0.555035 C 11.305616 8.592700 12.776348 -0.088983 C 10.700795 9.649989 12.144180 -0.083673 C 6.248917 10.711060 0.562175 0.002858 C 7.634414 11.285086 0.873009 -0.403744 C 10.030737 3.143368 1.089352 -0.144102 C 8.234103 2.041237 2.238836 -0.107809 C 7.227598 1.528936 3.189156 0.575222 C 11.206208 3.926204 0.662711 0.555290 C 8.214788 1.778266 0.882713 -0.095814 C 9.236825 2.417934 0.223979 -0.083359 C 10.367319 6.876294 4.448083 0.003372 C 10.933782 5.503494 4.819048 -0.402077 C 2.774100 10.275745 9.119986 -0.127969 C 4.568844 11.381387 10.262947 -0.126596 C 5.561436 11.929346 11.205632 0.576812 C 1.583907 9.516545 8.696526 0.571149 C 4.548854 11.690686 8.916846 -0.098043 C 3.527763 11.050343 8.260976 -0.090822 C 7.240294 8.207900 11.598231 -0.008885 C 7.757053 8.644970 10.224292 -0.397074 C 9.979683 3.108386 10.920408 -0.144490 C 10.993751 4.991462 9.846645 -0.101809 C 11.420016 6.084678 8.960274 0.554646 C 9.199277 1.928053 11.326370 0.564759 C 11.405429 4.869093 11.158386 -0.097115 C 10.814519 3.797082 11.776874 -0.085894 C 5.974330 5.120179 7.190076 -0.009094 C 7.095910 6.093457 7.566132 -0.396842 C 2.791658 10.399465 2.883253 -0.140711 C 1.695201 8.599589 1.738223 -0.094567 C 1.186141 7.579713 0.801584 0.563439 C 3.571254 11.572234 3.318007 0.568001 C 1.381445 8.620118 3.082893 -0.107576 C 2.019087 9.642155 3.740195 -0.084117 C 6.735692 8.428326 15.670418 -0.004544 C 5.625457 7.565261 0.369534 -0.406118 C 2.760323 3.237103 14.870902 -0.129319 C 4.638132 2.214256 13.790458 -0.116632 C 5.709062 1.751118 12.891042 0.569542 C 1.555949 3.985498 15.266365 0.570838 C 4.489696 1.769352 15.089313 -0.103955 C 3.422547 2.365799 15.712414 -0.093829 C 7.319848 5.747556 11.597913 -0.011037 C 7.664669 5.364242 13.041369 -0.391971 C 10.045189 10.334498 6.954485 -0.132477 C 8.164544 11.350592 5.860837 -0.099940 C 7.075650 11.778749 4.961899 0.567644 C 11.235247 9.565168 7.366332 0.568362 C 8.279214 11.763486 7.173691 -0.104117 C 9.347443 11.171361 7.802519 -0.092074 C 8.176430 6.377634 3.428724 -0.005539 C 7.255287 7.509074 3.894658 -0.403129 H 0.819709 5.632481 4.413245 0.137755 H 2.001123 3.705778 3.182315 0.142778 H 11.955414 7.887796 12.275259 0.149914 H 10.820732 9.870685 11.092529 0.143344 H 7.480305 1.156697 0.388464 0.139219 H 9.397688 2.353913 15.064020 0.141303 H 5.246600 12.358718 8.429755 0.134507 H 3.331108 11.160826 7.202802 0.143516 H 12.091829 5.542392 11.653749 0.149736 H 10.985242 3.529789 12.811027 0.142331 H 0.722463 7.914539 3.571256 0.134565 H 1.914546 9.832732 4.800596 0.142054 H 5.132335 1.041756 15.567336 0.133268 H 3.127700 2.156178 0.824650 0.140181 H 7.603349 12.453398 7.662055 0.139447 H 9.610415 11.349917 8.836513 0.137363 H 7.495162 2.179949 7.855968 0.110766 H 7.111172 3.565581 8.923527 0.076423 H 5.720138 1.561757 9.403778 0.179396 H 5.052241 1.594307 7.746047 0.139829 H 4.699587 2.952386 8.897280 0.113678 H 5.576429 11.565211 0.324833 0.118294 H 5.841561 10.218208 1.470499 0.099978 H 8.055952 11.787393 -0.019884 0.132356 H 8.326487 10.491849 1.221545 0.098383 H 7.554185 12.044556 1.673957 0.175282 H 11.227548 7.566206 4.297438 0.115654 H 9.776545 7.271629 5.301526 0.091646 H 11.623019 5.604117 5.679331 0.177223 H 11.513346 5.079525 3.974196 0.135735 H 10.121366 4.805478 5.107135 0.093943 H 6.585229 9.016669 11.988604 0.087223 H 8.094310 8.118892 12.302938 0.091632 H 6.908170 8.803267 9.525630 0.123207 H 8.451017 7.889012 9.802899 0.139308 H 8.303391 9.603662 10.320215 0.169354 H 5.458517 5.526725 6.291456 0.095448 H 5.221883 5.086953 8.008204 0.104137 H 6.671671 7.111442 7.696892 0.147815 H 7.861999 6.134787 6.764707 0.135652 H 7.581063 5.791452 8.514702 0.107124 H 7.090507 7.921292 14.747300 0.062915 H 7.598757 8.462227 0.460843 0.094323 H 4.761852 7.498944 15.581812 0.140815 H 5.284823 7.979910 1.339897 0.131191 H 6.010798 6.539037 0.547062 0.149750 H 6.778372 4.892459 11.136434 0.103710 H 8.258955 5.884647 11.019513 0.098739 H 8.309064 6.136003 13.510325 0.123814 H 8.215869 4.401498 13.049959 0.176093 H 6.740284 5.237551 13.643630 0.122763 H 7.770965 5.984055 2.470132 0.087097 H 8.135910 5.543608 4.161905 0.086217 H 7.268523 8.345666 3.164340 0.135023 H 7.563640 7.886040 4.890314 0.122063 H 6.214611 7.129676 3.974037 0.152782 H 5.805094 3.287887 6.252323 0.302975 H 5.302922 9.728327 14.916557 0.303313 H 9.553283 7.793251 2.783353 0.300007 H 5.917063 6.924512 10.637253 0.302510 H 10.022093 6.204481 2.515628 0.304980 H 7.383193 3.853540 6.344746 0.294975 H 5.771192 6.936938 12.309301 0.300902 H 6.882912 10.173096 14.568498 0.295166 In 13.151684 8.309739 8.026816 1.565229 In 13.112380 5.188387 -0.006045 1.565709 In 4.816553 -0.026203 4.014124 1.562769 In 7.947765 0.019314 11.984945 1.561079 N 6.487442 3.771555 6.880991 -0.165820 N 6.267286 9.784379 15.320928 -0.171786 N 9.562602 6.837260 3.210790 -0.167057 N 6.467993 6.951525 11.527760 -0.162538 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 S 2.698194 3.570038 6.752935 0.154287 109.570206 0.26339444E+04 0.92296599E+05 16.048776 14.204733 1.019670 2.004490 0.999817 65.459707 194.323649 0.608466 0.287270 -1.229131 -0.097539 -0.006289 -0.042132 0.106436 -0.260824 -0.014873 0.140419 -0.260622 0.282262 -0.347644 0.029096 0.318548 17.501368 17.564482 -7.574049 0.893459 18.139890 1.848858 16.799732 0.000007 2 S 9.935652 9.804638 14.620993 0.139154 110.928837 0.27016254E+04 0.95213571E+05 16.127416 14.367239 1.072825 2.016637 0.999673 65.792607 195.490976 0.606568 0.286519 -1.230673 0.118878 0.027122 -0.039956 0.128312 -0.249117 -0.011798 -0.152334 -0.244623 0.182500 -0.330412 0.019395 0.311017 17.486878 15.595307 -6.568230 -1.030376 18.134299 -2.241722 18.731027 0.000002 3 S 9.528836 3.054225 2.724654 0.142826 111.455763 0.26735501E+04 0.93987324E+05 16.195689 14.293066 1.019933 2.001634 0.999698 65.735757 195.137304 0.608039 0.286546 -1.230526 0.011068 -0.092855 -0.058441 0.110272 0.262274 -0.127393 -0.019997 0.237476 0.221131 -0.331905 0.021144 0.310761 17.634691 17.732236 7.235838 -2.105741 16.750053 1.103000 18.421783 0.000003 4 S 3.322329 10.303974 10.744470 0.147110 109.408550 0.26463838E+04 0.92961376E+05 16.027284 14.235668 0.882703 1.956366 0.999245 66.440771 198.311446 0.607187 0.287167 -1.227660 -0.048665 0.094390 -0.059557 0.121757 0.320615 0.123745 0.029744 0.213354 0.195657 -0.376039 0.022165 0.353875 17.399560 20.372770 6.284314 4.279463 13.824164 0.745149 18.001747 0.000005 5 S 9.910394 3.764802 9.340625 0.136449 108.090089 0.26457953E+04 0.92791863E+05 15.833505 14.208693 1.143968 2.036537 0.999476 65.698067 194.949830 0.610336 0.286143 -1.230659 0.098051 -0.017972 0.053711 0.113234 0.258376 0.014645 -0.188374 -0.211513 0.123563 -0.339654 0.001333 0.338321 17.122130 15.159193 5.937415 0.548933 18.152850 -3.253815 18.054348 0.000003 6 S 2.756271 9.860015 1.256382 0.133882 110.447342 0.26772365E+04 0.94248112E+05 16.131758 14.327940 1.035163 2.004193 0.999750 66.176589 197.257210 0.605073 0.287549 -1.228163 -0.089260 -0.005097 0.071680 0.114592 0.257911 0.025894 0.157170 -0.226749 0.181536 -0.323859 -0.007856 0.331716 17.504770 17.469624 7.127208 -0.608629 18.125644 2.680758 16.919043 0.000006 7 S 3.452667 3.358391 13.308139 0.152378 108.612854 0.26078557E+04 0.91231760E+05 15.927953 14.111411 0.892569 1.960875 0.999178 66.054620 196.465389 0.611442 0.286344 -1.229092 -0.039865 -0.089298 0.048006 0.108940 -0.306696 -0.159921 -0.014240 0.241580 0.152806 -0.380430 0.023389 0.357041 17.332740 20.261888 -5.906957 -4.954882 13.944855 0.190096 17.791477 0.000004 8 S 9.393501 10.256431 5.371042 0.137024 109.434840 0.26419562E+04 0.92604046E+05 15.965972 14.191735 1.099513 2.023421 0.999572 65.698679 194.761395 0.611259 0.285875 -1.231207 -0.005125 0.080829 0.074027 0.109725 -0.247481 0.184878 0.013796 0.242296 0.092824 -0.328373 -0.009423 0.337796 17.279692 17.548019 -6.316152 3.514585 16.174455 0.982364 18.116603 0.000002 9 O 1.679128 5.962039 8.327310 -0.524540 28.801861 0.46696151E+03 0.10865875E+05 7.413782 6.690670 0.566622 2.218021 0.998830 27.569723 71.923074 0.732206 0.359492 -1.135567 -0.060746 0.007404 0.003229 0.061281 0.094463 -0.015603 -0.024914 0.007024 0.103317 -0.112103 0.020501 0.091603 7.691387 7.206797 -0.629296 1.391037 5.873133 1.234779 9.994230 0.000001 10 O 0.175720 6.769458 6.814975 -0.650307 44.274270 0.69854563E+03 0.17834256E+05 9.958144 8.139384 0.412760 2.160033 0.997846 29.120210 77.534214 0.674569 0.355647 -1.147709 0.019174 -0.033723 0.029625 0.048811 -0.065987 0.003043 -0.032543 -0.007482 -0.223240 -0.085140 -0.021874 0.107014 11.867620 14.069255 -6.383550 -1.442578 13.267419 2.075332 8.266186 -0.000000 11 O 3.823420 1.614567 3.487105 -0.560765 31.205932 0.48533793E+03 0.11373861E+05 7.874713 6.795955 0.441025 2.203368 0.998000 26.905097 69.852564 0.732410 0.356852 -1.140574 -0.012424 0.010016 0.010128 0.018901 0.018292 -0.044849 0.060186 0.038624 0.046532 -0.087314 0.015301 0.072012 8.734168 6.696503 -2.604466 -1.489307 9.033350 1.790998 10.472652 0.000001 12 O 4.045332 1.047969 5.489236 -0.572263 33.605305 0.50440562E+03 0.11962189E+05 8.382386 6.986019 0.379218 2.181380 0.997077 27.316737 71.873958 0.711811 0.362836 -1.133274 -0.017583 -0.007325 -0.004775 0.019637 -0.019649 0.035640 -0.048071 -0.008815 -0.188861 -0.088522 0.011370 0.077152 9.685183 7.686872 -3.973972 0.990602 12.668839 -0.946122 8.699839 0.000001 13 O 10.931756 7.377791 0.224456 -0.582363 33.849029 0.53976024E+03 0.12994686E+05 8.265732 7.179352 0.703729 2.248370 0.999133 28.455651 74.971494 0.710461 0.358097 -1.139156 0.070592 0.000021 -0.023213 0.074310 0.094120 0.013099 0.024551 -0.000504 0.076140 -0.107314 0.015202 0.092112 8.973438 7.545227 -0.397312 -2.074467 6.464783 -2.153248 12.910305 -0.000001 14 O 12.535383 6.687203 14.666330 -0.608305 40.173103 0.62877754E+03 0.15671978E+05 9.402606 7.762020 0.316937 2.139225 0.998034 28.509430 75.562753 0.683905 0.359322 -1.142154 0.009770 0.039579 0.021031 0.045872 -0.059418 -0.002670 0.038706 0.001683 -0.229281 -0.090452 -0.012056 0.102507 11.120502 13.292398 -5.984127 2.253096 12.060436 -1.793236 8.008672 -0.000001 15 O 8.986145 11.935964 11.419112 -0.560125 31.419726 0.49085636E+03 0.11539895E+05 7.936820 6.851922 0.454280 2.211034 0.997402 26.895642 70.021558 0.726369 0.358675 -1.138712 0.012990 -0.004119 0.014084 0.019598 0.022768 0.045163 -0.060617 0.032088 0.049894 -0.089362 0.018071 0.071291 8.914893 6.122554 -2.273258 1.012300 10.246632 -1.476600 10.375493 0.000000 16 O 8.635651 12.376141 13.438900 -0.564403 33.932971 0.50392572E+03 0.11942977E+05 8.432147 6.979468 0.376381 2.182519 0.997155 27.182263 71.399248 0.712936 0.362501 -1.134009 0.013281 0.009246 -0.003006 0.016459 -0.020402 -0.033158 0.055033 0.004330 -0.179684 -0.090257 0.011517 0.078741 9.799056 7.260976 -3.837724 -1.101036 12.953044 1.177214 9.183148 -0.000000 17 O 7.175463 1.995856 4.313664 -0.568740 34.489298 0.53234855E+03 0.12777474E+05 8.414512 7.152501 0.687767 2.250733 0.998563 28.201249 74.292188 0.708119 0.360372 -1.136869 0.000316 -0.073734 -0.019196 0.076192 -0.091034 0.026148 -0.014703 -0.009951 0.093411 -0.107326 0.017612 0.089714 9.272851 6.224973 0.491742 -1.829868 7.918948 2.675812 13.674632 -0.000001 18 O 6.351837 0.507439 2.798465 -0.631686 43.297285 0.68948024E+03 0.17548408E+05 9.815184 8.105050 0.373712 2.155210 0.997204 28.807590 76.625812 0.673549 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0.793969 0.58442750E+01 0.54302605E+02 1.576919 1.542864 -1.245538 2.389760 0.995888 3.017147 8.871986 0.431579 1.527410 -0.662525 0.045412 0.001873 -0.016567 0.048376 -0.002937 -0.004839 -0.003304 0.016390 -0.021902 -0.010909 -0.002346 0.013255 1.591865 1.721488 0.118123 -0.356387 1.423888 -0.041284 1.630219 -0.000000 167 H 5.771192 6.936938 12.309301 0.300902 0.852145 0.63819869E+01 0.59696885E+02 1.583975 1.561832 -0.949619 2.545252 0.999568 2.708683 7.601714 0.456842 1.433323 -0.683527 -0.031172 0.001421 0.040252 0.050931 -0.001852 -0.011369 0.006769 0.012169 0.006470 -0.012016 -0.004515 0.016530 1.582240 1.590536 -0.005570 -0.357602 1.361402 -0.007773 1.794783 -0.000000 168 H 6.882912 10.173096 14.568498 0.295166 0.729835 0.52111367E+01 0.47631412E+02 1.542579 1.494884 -1.633492 2.191027 0.991601 3.307047 10.038747 0.416707 1.608103 -0.646088 0.025468 0.023314 -0.028745 0.044927 0.002761 -0.008032 -0.002810 -0.010742 0.018101 -0.012108 0.000932 0.011176 1.574495 1.444097 0.142711 -0.310429 1.437843 -0.183443 1.841545 -0.000000 169 In 13.151684 8.309739 8.026816 1.565229 139.220650 0.29098027E+04 0.10002399E+06 17.773583 14.134017 0.648908 1.984457 0.998270 68.181319 173.574590 0.692096 0.257454 -1.320228 0.005758 -0.020209 -0.001383 0.021059 -0.011044 0.022905 -0.004350 -0.010711 0.090376 -0.032709 -0.007572 0.040281 22.733707 32.912457 1.744018 0.973079 22.386005 0.692771 12.902659 -0.000002 170 In 13.112380 5.188387 -0.006045 1.565709 139.519208 0.29131858E+04 0.10017304E+06 17.815611 14.159406 0.636153 1.980757 0.998153 68.191039 173.648452 0.690193 0.258079 -1.319378 0.004091 0.019796 0.002400 0.020356 0.009008 -0.020671 -0.008053 -0.012126 0.100520 -0.031489 -0.010871 0.042360 22.711611 32.684439 -1.059463 -1.043060 22.547847 0.137021 12.902546 0.000001 171 In 4.816553 -0.026203 4.014124 1.562769 135.749947 0.28872836E+04 0.99069008E+05 17.454694 14.095923 0.669535 1.989115 0.998312 68.221497 173.585435 0.691718 0.258065 -1.319289 0.014093 -0.000357 -0.000346 0.014102 0.002108 -0.001730 0.017976 0.020042 0.097071 -0.031524 -0.005938 0.037462 21.841005 21.885901 -0.679612 -0.267350 30.430215 2.467647 13.206900 -0.000002 172 In 7.947765 0.019314 11.984945 1.561079 138.024994 0.28703116E+04 0.98379596E+05 17.758744 14.135333 0.636659 1.978764 0.998332 68.312867 173.942668 0.684567 0.261044 -1.315001 -0.013850 -0.000525 0.001917 0.013992 0.000001 0.003531 -0.021921 0.025822 0.099581 -0.036446 -0.003909 0.040355 22.718517 20.332395 -0.272208 0.128215 34.687424 -1.499184 13.135733 -0.000003 173 N 6.487442 3.771555 6.880991 -0.165820 25.438123 0.40989958E+03 0.94204385E+04 7.320973 6.553706 -0.349668 1.961339 0.993834 25.958153 71.883961 0.678242 0.392941 -1.088409 -0.013774 0.027466 0.111683 0.115832 -0.005814 -0.007785 -0.010219 -0.078998 -0.039446 -0.036593 -0.011442 0.048035 7.788089 5.829201 0.041020 0.094563 9.429188 -0.682484 8.105877 -0.000000 174 N 6.267286 9.784379 15.320928 -0.171786 25.552649 0.41241645E+03 0.95012490E+04 7.348547 6.576187 -0.358542 1.956155 0.993734 26.135983 72.674975 0.676111 0.393227 -1.087243 0.028535 -0.020729 0.113469 0.118824 0.004614 0.022482 -0.002492 -0.087460 -0.055611 -0.050611 -0.002656 0.053267 7.831147 5.753622 -0.249142 -0.184483 9.499205 0.966998 8.240616 -0.000000 175 N 9.562602 6.837260 3.210790 -0.167057 25.134811 0.40675114E+03 0.93279962E+04 7.251526 6.524314 -0.265978 1.991502 0.993489 25.850187 71.455944 0.680572 0.392439 -1.089000 -0.032608 -0.024440 0.105412 0.113014 0.001613 0.007785 -0.017318 0.080226 -0.036869 -0.043860 -0.003421 0.047281 7.665340 8.925804 -0.166889 0.912770 5.827059 -0.193175 8.243158 -0.000000 176 N 6.467993 6.951525 11.527760 -0.162538 22.858118 0.36858947E+03 0.81786786E+04 6.559373 6.014814 0.222360 2.153418 0.998337 24.762074 65.519102 0.749951 0.368072 -1.115862 0.114823 0.000457 0.007756 0.115085 0.007317 0.002338 -0.015635 -0.025648 -0.045349 -0.022410 -0.005002 0.027411 6.787244 5.582826 -0.051575 0.042533 8.880988 -0.341180 5.897919 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000070 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= 108428 The rms potential error without charges in kcal/mol is= 4.73227 The rms potential error with partial charges in kcal/mol is= 2.08210 The RRMSE value at monopole order= 0.43998 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.08214 The RRMSE value at monopole order with cloud penetration is= 0.43999 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75966 The RRMSE value at dipole order= 0.16053 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74725 The RRMSE value at dipole order with cloud penetration= 0.15791 ****************************************************** 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.