228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.323400 0.000000 0.000000 }, { -3.107793 18.564669 0.000000 }, { 3.107793 9.282338 16.077473 }] Sn 8.096192 13.292026 7.126018 1.456210 Sn 7.385278 6.211926 10.692163 1.423624 Sn 1.880595 8.807636 1.003234 1.455281 Sn 1.169685 15.436059 5.351708 1.425183 Sn 4.988389 5.747345 7.948220 1.456458 Sn 4.277485 6.199021 0.033602 1.424658 Sn 1.227208 14.554981 8.951455 1.456210 Sn 1.938122 21.635081 5.385310 1.423624 Sn 7.442805 19.039371 15.074239 1.455281 Sn 8.153715 12.410948 10.725765 1.425183 Sn 4.335011 22.099662 8.129253 1.456458 Sn 5.045915 21.647986 16.043871 1.424658 H 5.169200 10.504820 11.146512 0.147054 H 4.125911 9.346385 11.487354 0.154251 H 2.544663 8.722612 9.976072 0.113670 H 1.454759 8.914756 7.942272 0.099470 H 2.428124 10.134454 6.196258 0.107720 H 4.468084 11.195425 6.551570 0.102012 H 9.708763 6.570038 9.591820 0.202240 H 9.663078 7.433296 10.935897 0.204417 H 8.950772 7.979097 9.611113 0.208690 H 2.297287 24.775482 12.371615 0.200211 H 3.593239 24.232465 13.135295 0.219075 H 2.769983 23.260605 12.165824 0.188969 H 0.266961 11.663255 5.757343 0.206043 H 9.044008 10.872400 7.033894 0.198008 H 8.100481 11.081252 5.758951 0.194788 H 5.915077 14.695793 6.964761 0.206308 H 7.156022 15.703855 6.887589 0.197195 H 6.719687 14.876799 5.590137 0.198480 H -1.046392 13.683090 1.406779 0.148409 H 7.233719 14.557486 2.239592 0.152518 H 5.652469 13.560563 3.535436 0.113173 H 4.562563 11.703168 4.385935 0.099682 H 5.535925 9.581227 4.202651 0.108307 H 7.575886 9.358450 3.106168 0.101986 H 3.493169 14.304079 5.591745 0.203429 H 3.447485 15.036455 4.172104 0.204809 H 2.735177 13.616257 4.361818 0.210223 H -0.810511 16.891065 4.512947 0.201602 H 0.485442 17.823940 4.601373 0.220040 H -0.337815 17.470283 5.927764 0.189406 H 3.374761 8.436715 3.098129 0.205603 H 2.828410 9.937668 3.144754 0.197916 H 1.884882 8.729108 3.601354 0.194848 H 2.807272 17.248437 15.945638 0.206269 H 4.048217 16.677574 15.111217 0.196461 H 0.504087 6.685137 0.398721 0.198153 H 2.061403 3.659097 3.524182 0.147867 H 1.018115 3.943136 2.350527 0.153771 H 8.760267 5.563832 2.565965 0.113169 H 7.670361 7.229083 3.749267 0.098372 H 8.643723 8.131326 5.678563 0.107822 H 1.360283 7.293132 6.419735 0.102908 H 6.600969 6.972890 0.893907 0.201859 H 6.555284 5.377257 0.969472 0.204395 H 5.842976 6.251653 2.104541 0.209497 H 5.405081 14.027467 15.270384 0.200498 H 6.701034 13.637609 14.418278 0.219571 H 5.877779 14.963126 14.061358 0.188514 H 6.482558 7.747038 7.222001 0.206214 H 5.936208 7.036939 5.898825 0.197678 H 4.992679 8.036647 6.717168 0.195423 H -0.300521 23.749783 9.244547 0.206883 H 0.940422 23.312585 10.156140 0.197500 H 3.611881 6.285071 10.088614 0.198815 H 4.154200 17.342187 4.930961 0.147054 H 5.197489 18.500622 4.590119 0.154251 H 6.778737 19.124395 6.101401 0.113670 H 7.868641 18.932251 8.135201 0.099470 H 6.895276 17.712553 9.881215 0.107720 H 4.855316 16.651582 9.525903 0.102012 H -0.385363 21.276969 6.485653 0.202240 H -0.339678 20.413711 5.141576 0.204417 H 0.372628 19.867910 6.466360 0.208690 H 7.026113 3.071525 3.705858 0.200211 H 5.730161 3.614542 2.942178 0.219075 H 6.553417 4.586402 3.911649 0.188969 H 9.056439 16.183752 10.320130 0.206044 H 0.279392 16.974607 9.043579 0.198008 H 1.222919 16.765755 10.318522 0.194788 H 3.408323 13.151214 9.112712 0.206308 H 2.167378 12.143152 9.189884 0.197195 H 2.603713 12.970208 10.487336 0.198480 H 10.369792 14.163917 14.670694 0.148409 H 2.089681 13.289521 13.837881 0.152517 H 3.670931 14.286444 12.542037 0.113173 H 4.760837 16.143839 11.691538 0.099682 H 3.787475 18.265780 11.874822 0.108307 H 1.747514 18.488557 12.971305 0.101986 H 5.830231 13.542928 10.485728 0.203429 H 5.875915 12.810552 11.905369 0.204809 H 6.588223 14.230750 11.715655 0.210224 H 10.133911 10.955942 11.564526 0.201602 H 8.837958 10.023067 11.476100 0.220040 H 9.661215 10.376724 10.149709 0.189406 H 5.948639 19.410292 12.979344 0.205603 H 6.494990 17.909339 12.932719 0.197916 H 7.438518 19.117899 12.476119 0.194848 H 6.516128 10.598570 0.131835 0.206269 H 5.275183 11.169433 0.966256 0.196461 H 8.819313 21.161870 15.678752 0.198153 H 7.261997 24.187910 12.553291 0.147867 H 8.305285 23.903871 13.726946 0.153770 H 0.563133 22.283175 13.511508 0.113169 H 1.653039 20.617924 12.328206 0.098372 H 0.679677 19.715681 10.398910 0.107822 H 7.963117 20.553875 9.657738 0.102908 H 2.722431 20.874117 15.183566 0.201859 H 2.768116 22.469750 15.108001 0.204395 H 3.480424 21.595354 13.972932 0.209497 H 3.918319 13.819540 0.807089 0.200498 H 2.622366 14.209398 1.659195 0.219571 H 3.445621 12.883881 2.016115 0.188514 H 2.840842 20.099969 8.855472 0.206214 H 3.387192 20.810068 10.178648 0.197678 H 4.330721 19.810360 9.360305 0.195423 H 9.623921 4.097224 6.832926 0.206883 H 8.382978 4.534422 5.921333 0.197500 H 5.711519 21.561936 5.988859 0.198815 C 5.953298 8.627654 10.897472 0.655461 C 4.826099 9.626804 10.846346 -0.402923 C 4.193974 9.797785 9.492301 0.156030 C 2.953961 9.215782 9.274933 -0.165137 C 2.298527 9.334689 8.066390 -0.075039 C 2.867255 10.061774 7.035985 -0.102717 C 4.083959 10.678028 7.248689 -0.095222 C 4.758973 10.559678 8.454661 -0.096576 C 6.053993 11.302915 8.600162 0.598911 C 9.164277 7.177660 10.133631 -0.836943 C 3.073926 24.182619 12.306502 -0.826334 C 8.801601 11.486426 6.309926 -0.842936 C 6.798935 14.850344 6.567487 -0.839000 C -0.262295 14.405998 3.156973 0.656273 C -1.389494 13.862146 2.317246 -0.403060 C 7.301779 12.604019 2.846195 0.154933 C 6.061766 12.706774 3.458908 -0.164169 C 5.406331 11.600691 3.960203 -0.075684 C 5.975058 10.344791 3.845732 -0.103006 C 7.191762 10.220872 3.205687 -0.095559 C 7.866777 11.324449 2.705196 -0.095258 C -0.161603 11.078838 1.988783 0.598802 C 2.948683 14.469490 4.794624 -0.840857 C -0.033872 17.131106 5.058938 -0.829737 C 2.586002 9.003679 2.974976 -0.842191 C 3.691130 16.827112 16.010430 -0.837264 C 2.845502 4.813355 2.023028 0.654260 C 1.718302 4.358057 2.913881 -0.403262 C 1.086176 5.445204 3.738977 0.154837 C 9.169564 5.924451 3.343632 -0.164788 C 8.514129 6.911627 4.050880 -0.073013 C 9.082856 7.440442 5.195757 -0.103245 C 0.976159 6.948107 5.623096 -0.096210 C 1.651173 5.962880 4.917617 -0.094966 C 2.946193 5.465254 5.488528 0.598099 C 6.056482 6.199857 1.149218 -0.838005 C 6.181721 14.380289 14.789507 -0.826722 C 5.693799 7.356901 6.792572 -0.843313 C 0.583337 24.016557 9.577029 -0.840237 C 3.370102 19.219353 5.180001 0.655461 C 4.497301 18.220203 5.231127 -0.402923 C 5.129426 18.049222 6.585172 0.156030 C 6.369439 18.631225 6.802540 -0.165137 C 7.024873 18.512318 8.011083 -0.075039 C 6.456145 17.785233 9.041488 -0.102717 C 5.239441 17.168979 8.828784 -0.095223 C 4.564427 17.287329 7.622812 -0.096576 C 3.269407 16.544092 7.477311 0.598911 C 0.159123 20.669347 5.943842 -0.836943 C 6.249474 3.664388 3.770971 -0.826334 C 0.521799 16.360581 9.767547 -0.842936 C 2.524465 12.996663 9.509986 -0.839000 C 9.585695 13.441009 12.920500 0.656273 C 10.712894 13.984861 13.760227 -0.403060 C 2.021621 15.242988 13.231278 0.154933 C 3.261634 15.140233 12.618565 -0.164169 C 3.917069 16.246316 12.117270 -0.075684 C 3.348342 17.502216 12.231741 -0.103006 C 2.131638 17.626135 12.871786 -0.095559 C 1.456623 16.522558 13.372277 -0.095258 C 9.485003 16.768169 14.088690 0.598802 C 6.374717 13.377517 11.282849 -0.840857 C 9.357272 10.715901 11.018535 -0.829737 C 6.737398 18.843328 13.102497 -0.842191 C 5.632270 11.019895 0.067043 -0.837264 C 6.477898 23.033652 14.054445 0.654260 C 7.605098 23.488950 13.163592 -0.403262 C 8.237224 22.401803 12.338496 0.154836 C 0.153836 21.922556 12.733841 -0.164788 C 0.809271 20.935380 12.026593 -0.073013 C 0.240544 20.406565 10.881716 -0.103245 C 8.347241 20.898900 10.454377 -0.096210 C 7.672227 21.884127 11.159856 -0.094966 C 6.377207 22.381753 10.588945 0.598099 C 3.266918 21.647150 14.928255 -0.838005 C 3.141679 13.466718 1.287966 -0.826722 C 3.629601 20.490106 9.284901 -0.843313 C 8.740063 3.830450 6.500444 -0.840237 O 5.989659 7.717057 9.989095 -0.598709 O 6.765365 8.644919 11.830609 -0.551438 O 6.880046 10.954828 9.483780 -0.544214 O 6.226477 12.274218 7.808507 -0.569282 O 8.736336 13.391719 9.053707 -0.892428 O -0.225935 14.074619 4.399761 -0.599432 O 0.549774 15.205486 2.675452 -0.551105 O 0.664451 12.018117 1.848427 -0.544323 O 0.010880 9.907593 1.543437 -0.569232 O 5.628534 19.709556 16.030527 -0.892639 O 2.881864 6.055331 1.688617 -0.598408 O 3.657570 3.996602 1.571412 -0.550625 O 3.772246 4.874062 4.745266 -0.544467 O 3.118675 5.665196 6.725529 -0.568873 O 2.520740 22.592740 7.070712 -0.892665 O 3.333741 20.129950 6.088378 -0.598709 O 2.558035 19.202088 4.246864 -0.551438 O 2.443354 16.892179 6.593693 -0.544214 O 3.096923 15.572789 8.268966 -0.569282 O 0.587064 14.455288 7.023766 -0.892428 O 9.549335 13.772388 11.677712 -0.599432 O 8.773626 12.641521 13.402021 -0.551105 O 8.658949 15.828890 14.229046 -0.544323 O 9.312520 17.939414 14.534036 -0.569232 O 3.694866 8.137451 0.046946 -0.892639 O 6.441536 21.791676 14.388856 -0.598408 O 5.665830 23.850405 14.506061 -0.550625 O 5.551154 22.972945 11.332207 -0.544467 O 6.204725 22.181811 9.351944 -0.568873 O 6.802660 5.254267 9.006761 -0.892665 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 Sn 8.096192 13.292026 7.126018 1.456210 166.877615 0.50503442E+04 0.20168851E+06 20.540063 19.558288 0.592069 1.854846 0.999334 85.505606 244.084910 0.539975 0.284035 -1.272698 0.052736 0.032190 0.096771 0.114812 0.089095 -0.021337 0.010181 0.152966 0.108153 -0.137358 0.034463 0.102895 21.465253 22.870861 2.615524 -0.858863 22.287356 0.859804 19.237544 0.000004 2 Sn 7.385278 6.211926 10.692163 1.423624 172.130207 0.50853395E+04 0.20325338E+06 20.569439 19.150257 0.659441 1.870206 0.999289 85.940221 244.703898 0.566667 0.270434 -1.289571 -0.036014 -0.039101 -0.092169 0.106401 -0.047230 0.103842 0.018749 -0.046504 0.160680 -0.133573 0.015053 0.118520 22.169815 23.364381 -2.829246 -0.159042 25.646398 -3.212965 17.498666 0.000001 3 Sn 1.880595 8.807636 1.003234 1.455281 166.955541 0.50541563E+04 0.20188294E+06 20.549364 19.568580 0.590851 1.854353 0.999333 85.536157 244.213913 0.539702 0.284120 -1.272577 0.054058 0.068435 -0.076042 0.115706 -0.063236 -0.067412 -0.062512 0.063554 -0.159082 -0.138694 0.035545 0.103149 21.473801 22.877062 -2.051022 -1.838309 19.265737 0.891084 22.278605 0.000003 4 Sn 1.169685 15.436059 5.351708 1.425183 171.889169 0.50748896E+04 0.20271731E+06 20.542483 19.123404 0.666072 1.872300 0.999249 85.862874 244.356666 0.567423 0.270231 -1.289903 -0.036168 -0.060862 0.079653 0.106569 0.112377 -0.012070 -0.033703 -0.071760 0.082105 -0.132313 0.014882 0.117431 22.141558 23.334985 1.270413 2.524055 22.293380 5.125605 20.796310 0.000002 5 Sn 4.988389 5.747345 7.948220 1.456458 166.832014 0.50481958E+04 0.20157320E+06 20.531982 19.550311 0.593667 1.855401 0.999333 85.482646 243.969617 0.540265 0.283924 -1.272873 0.053276 -0.099995 -0.019908 0.115037 -0.027348 0.087493 0.052163 0.046696 -0.209516 -0.137487 0.034831 0.102656 21.457088 22.862046 -0.563690 2.695178 20.734829 -1.750521 20.774391 0.000004 6 Sn 4.277485 6.199021 0.033602 1.424658 171.986381 0.50794268E+04 0.20294891E+06 20.553338 19.134890 0.665234 1.871905 0.999294 85.893589 244.494224 0.567108 0.270314 -1.289772 -0.035657 0.099315 0.012884 0.106305 -0.066582 -0.092017 0.015000 -0.103814 -0.017603 -0.132529 0.014569 0.117961 22.152556 23.345405 1.548925 -2.365065 16.740656 -1.918760 26.371609 0.000001 7 Sn 1.227208 14.554981 8.951455 1.456210 166.877614 0.50503442E+04 0.20168851E+06 20.540063 19.558288 0.592069 1.854846 0.999334 85.505606 244.084909 0.539975 0.284035 -1.272698 -0.052736 -0.032190 -0.096771 0.114813 0.089095 -0.021337 0.010181 0.152966 0.108152 -0.137358 0.034463 0.102895 21.465253 22.870861 2.615524 -0.858863 22.287356 0.859804 19.237544 0.000004 8 Sn 1.938122 21.635081 5.385310 1.423624 172.130201 0.50853393E+04 0.20325337E+06 20.569439 19.150257 0.659441 1.870206 0.999289 85.940219 244.703891 0.566667 0.270434 -1.289571 0.036014 0.039101 0.092169 0.106401 -0.047230 0.103842 0.018749 -0.046503 0.160680 -0.133572 0.015053 0.118520 22.169815 23.364381 -2.829246 -0.159043 25.646397 -3.212964 17.498666 0.000001 9 Sn 7.442805 19.039371 15.074239 1.455281 166.955546 0.50541565E+04 0.20188295E+06 20.549365 19.568580 0.590851 1.854353 0.999333 85.536159 244.213922 0.539702 0.284120 -1.272577 -0.054058 -0.068435 0.076042 0.115706 -0.063236 -0.067412 -0.062512 0.063554 -0.159082 -0.138694 0.035545 0.103149 21.473802 22.877063 -2.051022 -1.838310 19.265738 0.891084 22.278605 0.000003 10 Sn 8.153715 12.410948 10.725765 1.425183 171.889171 0.50748897E+04 0.20271731E+06 20.542483 19.123404 0.666073 1.872300 0.999249 85.862875 244.356667 0.567423 0.270231 -1.289903 0.036168 0.060863 -0.079653 0.106569 0.112377 -0.012070 -0.033703 -0.071760 0.082105 -0.132313 0.014882 0.117431 22.141558 23.334985 1.270414 2.524055 22.293380 5.125605 20.796309 0.000002 11 Sn 4.335011 22.099662 8.129253 1.456458 166.832018 0.50481959E+04 0.20157321E+06 20.531982 19.550311 0.593668 1.855401 0.999333 85.482648 243.969626 0.540265 0.283924 -1.272873 -0.053276 0.099995 0.019908 0.115037 -0.027348 0.087493 0.052163 0.046696 -0.209516 -0.137487 0.034831 0.102656 21.457089 22.862047 -0.563690 2.695178 20.734829 -1.750521 20.774391 0.000003 12 Sn 5.045915 21.647986 16.043871 1.424658 171.986384 0.50794270E+04 0.20294892E+06 20.553338 19.134890 0.665234 1.871905 0.999294 85.893590 244.494227 0.567108 0.270314 -1.289772 0.035657 -0.099315 -0.012883 0.106305 -0.066582 -0.092017 0.015000 -0.103814 -0.017604 -0.132529 0.014569 0.117961 22.152557 23.345405 1.548925 -2.365066 16.740656 -1.918759 26.371609 0.000001 13 H 5.169200 10.504820 11.146512 0.147054 1.122915 0.85255802E+01 0.85325606E+02 1.809123 1.719706 -1.182509 2.317952 0.996578 3.628315 10.368986 0.470473 1.300816 -0.703671 0.009420 0.022634 0.005477 0.025121 0.001130 0.004223 0.002591 -0.011886 -0.005578 -0.007966 -0.000035 0.008001 1.870407 1.617524 0.295100 0.080528 2.449675 0.262173 1.544024 0.000001 14 H 4.125911 9.346385 11.487354 0.154251 1.066309 0.81424266E+01 0.79032155E+02 1.646356 1.607445 -0.754161 2.531781 0.999658 3.115722 8.237270 0.530281 1.190008 -0.733414 -0.018167 -0.005295 0.014956 0.024120 0.001725 -0.004372 -0.003097 0.005983 0.013253 -0.006146 -0.002117 0.008263 1.645668 1.769789 0.131488 -0.261302 1.518467 -0.133459 1.648747 0.000002 15 H 2.544663 8.722612 9.976072 0.113670 1.051094 0.77885184E+01 0.76019302E+02 1.709746 1.632850 -0.972730 2.411926 0.997952 3.532347 9.889154 0.488841 1.283716 -0.707743 -0.015549 -0.017709 0.023778 0.033478 0.008520 0.001340 -0.007424 0.008594 0.022536 -0.015478 0.004482 0.010996 1.739869 1.748339 0.261129 -0.255231 1.742850 -0.323162 1.728418 0.000000 16 H 1.454759 8.914756 7.942272 0.099470 1.028346 0.72309173E+01 0.69504840E+02 1.704453 1.586127 -0.868226 2.453616 0.998285 3.577948 10.047036 0.488394 1.304709 -0.702581 -0.032844 -0.018540 -0.006239 0.038228 0.013154 0.007686 -0.004751 0.015793 0.006094 -0.019369 0.003458 0.015911 1.773492 2.183411 0.435042 0.122622 1.653616 0.091475 1.483449 0.000000 17 H 2.428124 10.134454 6.196258 0.107720 0.977241 0.69046388E+01 0.65232846E+02 1.611439 1.523689 -0.778344 2.498733 0.999500 3.411748 9.322266 0.514160 1.260906 -0.712668 -0.017105 0.003228 -0.033682 0.037914 0.010333 0.005911 -0.007730 0.011420 0.026595 -0.019531 0.007136 0.012395 1.641252 1.614942 -0.002915 0.364777 1.327290 -0.020453 1.981524 0.000000 18 H 4.468084 11.195425 6.551570 0.102012 1.017690 0.73747902E+01 0.71510767E+02 1.705504 1.610805 -1.223493 2.279405 0.996135 3.768708 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-1.153791 0.004704 -0.011336 0.009537 0.015543 -0.045097 0.038400 0.063219 0.096585 0.080644 -0.116753 0.045906 0.070847 6.829679 7.033210 -2.032826 -1.305526 6.749464 0.369684 6.706364 0.000003 211 O 3.772246 4.874062 4.745266 -0.544467 34.723958 0.56493328E+03 0.13733590E+05 8.453966 7.420241 0.160342 2.124906 0.993661 27.058149 71.246230 0.689365 0.365485 -1.135254 -0.017885 0.026941 -0.009383 0.033671 -0.007974 -0.052608 0.012181 -0.025234 -0.074250 -0.066746 0.017344 0.049402 9.035518 10.769638 -3.718007 -0.915574 8.179906 0.344597 8.157009 -0.000001 212 O 3.118675 5.665196 6.725529 -0.568873 37.542112 0.58797282E+03 0.14418579E+05 8.855369 7.510932 0.370952 2.177091 0.996925 27.496372 72.409158 0.694191 0.359800 -1.141187 -0.013601 -0.005616 -0.034560 0.037563 0.035768 0.022352 -0.013517 -0.035789 0.138082 -0.068943 0.016979 0.051964 9.621527 9.204083 -0.249272 4.085877 5.971850 0.126693 13.688649 -0.000000 213 O 2.520740 22.592740 7.070712 -0.892665 50.125286 0.10466248E+04 0.29557030E+05 10.653738 9.954032 -0.276125 1.906799 0.995208 33.253443 93.056751 0.610939 0.355008 -1.148462 -0.000243 -0.019334 0.003447 0.019640 -0.024318 0.029112 0.059950 -0.025376 0.022878 -0.075817 0.007474 0.068344 10.982173 10.894151 -1.226782 2.797881 11.415932 2.205898 10.636436 -0.000000 214 O 3.333741 20.129950 6.088378 -0.598709 38.765478 0.65060601E+03 0.16383813E+05 9.096091 7.947153 0.061899 2.071912 0.993689 28.245103 75.682575 0.668148 0.364029 -1.136441 -0.005826 -0.035222 -0.010781 0.037293 -0.015274 -0.041644 0.029189 -0.086932 -0.033080 -0.068477 -0.001584 0.070061 9.839536 7.048351 -2.075422 0.528603 14.503117 2.654065 7.967140 -0.000000 215 O 2.558035 19.202088 4.246864 -0.551438 25.514450 0.40023935E+03 0.89198078E+04 6.669822 6.056668 0.957393 2.369848 0.998160 26.498846 66.639417 0.799634 0.343700 -1.153713 -0.004679 -0.013648 -0.006020 0.015633 0.055984 0.019590 -0.069704 0.085194 0.044131 -0.116564 0.045516 0.071048 6.836687 7.039451 -0.114232 2.415558 6.404867 -0.166074 7.065744 0.000003 216 O 2.443354 16.892179 6.593693 -0.544214 34.698599 0.56440298E+03 0.13717477E+05 8.450582 7.417244 0.160803 2.125224 0.993644 27.044541 71.202044 0.689436 0.365533 -1.135217 0.017873 0.021231 0.018725 0.033479 -0.041679 0.033597 0.015411 0.022202 0.071587 -0.067202 0.017275 0.049927 9.031822 10.765924 1.065092 3.676349 7.859981 -0.162433 8.469560 -0.000001 217 O 3.096923 15.572789 8.268966 -0.569282 37.515470 0.58746105E+03 0.14402109E+05 8.848911 7.505722 0.372396 2.177695 0.996960 27.490626 72.371299 0.694739 0.359614 -1.141397 0.014095 0.026890 -0.021858 0.037411 0.001097 -0.042093 -0.014963 -0.086095 -0.011138 -0.068995 0.017462 0.051532 9.614273 9.197246 3.659948 -1.825618 11.641012 -3.401958 8.004561 -0.000000 218 O 0.587064 14.455288 7.023766 -0.892428 50.137942 0.10469512E+04 0.29570681E+05 10.659874 9.959147 -0.267778 1.909551 0.995178 33.249502 93.074597 0.610411 0.355262 -1.148174 0.000558 -0.012921 -0.014962 0.019777 0.037396 0.006381 -0.029205 0.028206 0.183319 -0.076152 0.007381 0.068771 10.988795 10.899507 3.038499 -0.336736 8.925630 -0.766118 13.141248 -0.000000 219 O 9.549335 13.772388 11.677712 -0.599432 38.824495 0.65185270E+03 0.16424217E+05 9.108297 7.957105 0.055012 2.069743 0.993663 28.264094 75.771580 0.667389 0.364244 -1.136194 -0.005631 0.008281 0.035296 0.036689 -0.028596 0.033899 0.011301 -0.017527 0.177437 -0.068643 -0.001192 0.069835 9.853567 7.057935 1.498872 1.536899 7.312772 1.507804 15.189993 -0.000000 220 O 8.773626 12.641521 13.402021 -0.551105 25.488334 0.39968784E+03 0.89041786E+04 6.664489 6.051706 0.960860 2.371012 0.998143 26.486449 66.589208 0.800142 0.343610 -1.153823 -0.004663 0.002189 0.014380 0.015275 -0.010961 -0.058682 0.006527 -0.024551 -0.282427 -0.116876 0.045826 0.071050 6.831300 7.034554 2.147297 -1.108552 7.038605 -0.203705 6.420742 0.000003 221 O 8.658949 15.828890 14.229046 -0.544323 34.687747 0.56420111E+03 0.13710452E+05 8.445734 7.413408 0.166633 2.126823 0.993777 27.047129 71.188203 0.690010 0.365286 -1.135483 0.017866 0.005533 -0.028159 0.033804 0.049460 0.019142 -0.027805 0.000791 0.005753 -0.066601 0.017115 0.049487 9.026340 10.758910 2.649787 -2.758237 8.452537 -0.182861 7.867574 -0.000001 222 O 9.312520 17.939414 14.534036 -0.569232 37.474404 0.58670289E+03 0.14378152E+05 8.840431 7.499242 0.376871 2.178976 0.997027 27.479973 72.317809 0.695302 0.359458 -1.141579 0.013710 -0.032229 -0.012424 0.037163 -0.037045 0.019991 0.028484 -0.062421 0.058240 -0.068785 0.017318 0.051467 9.604478 9.186477 -3.406294 -2.253488 11.848366 3.272104 7.778590 -0.000000 223 O 3.694866 8.137451 0.046946 -0.892639 50.140462 0.10470214E+04 0.29572051E+05 10.657512 9.957163 -0.275009 1.907166 0.995144 33.256560 93.081975 0.610708 0.355097 -1.148351 0.000434 -0.006603 0.018567 0.019710 -0.013063 -0.035688 -0.030836 -0.075227 -0.130522 -0.075948 0.007915 0.068033 10.986057 10.896670 -1.810127 -2.461512 12.748148 -1.442020 9.313353 0.000000 224 O 6.441536 21.791676 14.388856 -0.598408 38.787741 0.65105848E+03 0.16398847E+05 9.101567 7.951520 0.055826 2.070142 0.993468 28.251127 75.719038 0.667730 0.364176 -1.136271 -0.005490 0.027436 -0.025224 0.037672 0.043381 0.008025 -0.040565 -0.068155 0.026575 -0.068690 -0.001336 0.070026 9.845994 7.052857 0.581224 -2.063952 11.906105 -4.161565 10.579019 -0.000000 225 O 5.665830 23.850405 14.506061 -0.550625 25.478762 0.39948513E+03 0.88985902E+04 6.662961 6.050425 0.960366 2.370899 0.998159 26.480522 66.571667 0.800172 0.343639 -1.153791 -0.004704 0.011336 -0.009537 0.015543 -0.045097 0.038399 0.063219 0.096585 0.080644 -0.116753 0.045906 0.070847 6.829676 7.033208 -2.032825 -1.305525 6.749461 0.369684 6.706361 0.000003 226 O 5.551154 22.972945 11.332207 -0.544467 34.723958 0.56493329E+03 0.13733590E+05 8.453966 7.420241 0.160342 2.124906 0.993661 27.058149 71.246230 0.689365 0.365485 -1.135254 0.017885 -0.026941 0.009383 0.033671 -0.007974 -0.052608 0.012181 -0.025234 -0.074250 -0.066746 0.017344 0.049402 9.035518 10.769638 -3.718007 -0.915574 8.179906 0.344597 8.157009 -0.000001 227 O 6.204725 22.181811 9.351944 -0.568873 37.542113 0.58797284E+03 0.14418580E+05 8.855369 7.510933 0.370952 2.177091 0.996925 27.496372 72.409159 0.694191 0.359800 -1.141187 0.013601 0.005616 0.034560 0.037563 0.035768 0.022352 -0.013517 -0.035789 0.138082 -0.068943 0.016979 0.051963 9.621527 9.204083 -0.249272 4.085877 5.971850 0.126693 13.688649 -0.000000 228 O 6.802660 5.254267 9.006761 -0.892665 50.125286 0.10466248E+04 0.29557030E+05 10.653738 9.954032 -0.276125 1.906799 0.995208 33.253443 93.056751 0.610939 0.355008 -1.148462 0.000243 0.019334 -0.003447 0.019640 -0.024318 0.029112 0.059950 -0.025376 0.022878 -0.075817 0.007474 0.068344 10.982173 10.894151 -1.226782 2.797881 11.415932 2.205898 10.636436 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000137 The total net atomic charge of the unit cell is -0.000006 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= 56696 The rms potential error without charges in kcal/mol is= 9.11585 The rms potential error with partial charges in kcal/mol is= 0.52073 The RRMSE value at monopole order= 0.05712 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52321 The RRMSE value at monopole order with cloud penetration is= 0.05740 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.17624 The RRMSE value at dipole order= 0.01933 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.17650 The RRMSE value at dipole order with cloud penetration= 0.01936 ****************************************************** 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.