100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.742100 0.000000 0.000000 }, { 4.371041 10.369812 0.000000 }, { 4.371011 -0.000022 17.174709 }] Sc 14.205877 7.777343 12.513836 1.860109 Sc 9.834826 7.777342 13.248227 1.860317 Sc 3.278275 2.592447 4.660873 1.860955 Sc 7.649326 2.592448 3.926482 1.861243 C 10.778103 3.308576 12.888245 -0.094408 C 7.844256 6.635421 10.861973 0.669986 C 8.361792 5.833007 9.642225 -0.048816 C 7.322358 5.507603 8.741583 -0.093749 C 9.706327 5.594916 9.549482 -0.083479 C 4.520509 1.876297 12.888245 -0.095342 C 11.825406 8.919269 10.861973 0.668169 C 11.307876 9.721686 9.642225 -0.048078 C 12.347313 10.047092 8.741583 -0.096321 C 9.963341 9.959777 9.549482 -0.077666 C 13.262608 3.308576 12.873818 -0.094798 C 7.454349 6.635416 14.900091 0.666560 C 6.936815 5.832999 16.119838 -0.046952 C 7.976249 5.507593 17.020480 -0.097618 C 14.334380 5.594908 16.212582 -0.084108 C 10.778104 1.876297 12.873818 -0.093955 C 12.215295 8.919264 14.900091 0.667275 C 12.732824 9.721678 16.119838 -0.046624 C 11.693386 10.047082 17.020480 -0.097725 C 14.077358 9.959769 16.212582 -0.083061 C 6.706049 7.061214 4.286464 -0.094503 C 9.639896 3.734369 6.312736 0.669573 C 9.122360 4.536783 7.532484 -0.043824 C 10.161794 4.862187 8.433126 -0.091670 C 7.777825 4.774874 7.625227 -0.077636 C 12.963643 8.493493 4.286464 -0.095535 C 5.658746 1.450521 6.312736 0.667847 C 6.176276 0.648104 7.532484 -0.047300 C 5.136839 0.322698 8.433126 -0.096393 C 7.520811 0.410013 7.625227 -0.077441 C 4.221544 7.061214 4.300891 -0.094932 C 10.029803 3.734374 2.274618 0.665791 C 10.547337 4.536791 1.054871 -0.039692 C 9.507903 4.862197 0.154229 -0.095150 C 3.149772 4.774882 0.962127 -0.078301 C 6.706048 8.493493 4.300891 -0.094318 C 5.268857 1.450526 2.274618 0.666490 C 4.751328 0.648112 1.054871 -0.039213 C 5.790766 0.322708 0.154229 -0.095578 C 3.406794 0.410021 0.962127 -0.077713 C 12.020353 5.476074 12.881032 0.664717 C 12.020355 3.933461 12.881032 -0.040425 C 7.649300 10.078611 12.881032 0.665233 C 12.020357 1.251412 12.881032 -0.038930 C 5.463799 4.893716 4.293677 0.664259 C 5.463797 6.436329 4.293677 -0.040084 C 9.834852 0.291179 4.293677 0.664769 C 5.463795 9.118378 4.293677 -0.038939 O 13.068357 6.058028 12.517958 -0.653007 O 6.665471 6.936768 11.002119 -0.617670 O 8.687429 6.944233 11.759180 -0.695559 O 15.343398 9.496658 12.517958 -0.653168 O 13.004191 8.617922 11.002119 -0.616880 O 10.982229 8.610455 11.759180 -0.694216 O 10.972349 6.058027 13.244105 -0.653473 O 8.633134 6.936763 14.759945 -0.616059 O 6.611175 6.944230 14.002884 -0.693648 O 8.697302 9.496657 13.244105 -0.654022 O 11.036511 8.617917 14.759945 -0.616514 O 13.058473 8.610452 14.002884 -0.694287 O 4.415795 4.311762 4.656751 -0.652573 O 10.818681 3.433022 6.172590 -0.618206 O 8.796723 3.425557 5.415529 -0.696348 O 2.140754 0.873132 4.656751 -0.653269 O 4.479961 1.751868 6.172590 -0.616243 O 6.501923 1.759335 5.415529 -0.693976 O 6.511803 4.311763 3.930604 -0.653226 O 8.851018 3.433027 2.414764 -0.616639 O 10.872977 3.425560 3.171825 -0.694585 O 8.786850 0.873133 3.930604 -0.653552 O 6.447641 1.751873 2.414764 -0.617094 O 4.425679 1.759338 3.171825 -0.695454 H 9.790901 3.878397 12.904733 0.121798 H 6.253417 5.837052 8.961763 0.130980 H 10.411200 5.984302 10.356521 0.114585 H 5.507711 1.306476 12.904733 0.122004 H 13.416254 9.717643 8.961763 0.131826 H 9.258551 9.570390 10.356521 0.114921 H 5.507709 3.878397 12.857331 0.122518 H 9.045189 5.837042 16.800300 0.131144 H 13.629506 5.984295 15.405542 0.115856 H 9.790903 1.306476 12.857331 0.121503 H 10.624446 9.717633 16.800300 0.130274 H 14.782148 9.570383 15.405542 0.115792 H 7.693251 6.491393 4.269976 0.121741 H 11.266577 4.597860 8.336947 0.131846 H 7.072952 4.385488 6.818188 0.115675 H 11.976441 9.063314 4.269976 0.121953 H 4.067898 0.652147 8.212946 0.132002 H 8.225601 0.799400 6.818188 0.115351 H 11.976443 6.491393 4.317378 0.122499 H 8.403208 4.597871 0.250407 0.133018 H 3.893155 4.405923 1.743748 0.117799 H 7.693249 9.063314 4.317378 0.121372 H 6.895549 0.587035 0.250407 0.132249 H 2.663407 0.778978 1.743748 0.117945 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 Sc 14.205877 7.777343 12.513836 1.860109 93.139719 0.14016924E+04 0.41695779E+05 16.879466 12.373356 0.086780 1.949828 0.999698 39.750584 106.577375 0.502705 0.409594 -1.131706 0.000921 0.000424 -0.003250 0.003404 -0.016555 -0.000195 -0.000308 -0.144956 0.109317 -0.092565 0.036435 0.056129 21.237221 24.690675 0.525003 0.002318 19.639176 0.001788 19.381812 0.000014 2 Sc 9.834826 7.777342 13.248227 1.860317 93.123549 0.14009959E+04 0.41669229E+05 16.876651 12.369398 0.089103 1.950572 0.999691 39.744903 106.549258 0.502847 0.409536 -1.131764 -0.001079 -0.000080 0.002643 0.002856 0.016293 0.000363 0.000282 -0.144315 0.110714 -0.092427 0.036900 0.055527 21.235891 24.685336 -0.533213 -0.001141 19.640248 -0.002596 19.382088 0.000014 3 Sc 3.278275 2.592447 4.660873 1.860955 93.141145 0.14017464E+04 0.41701172E+05 16.883151 12.375441 0.084170 1.949253 0.999690 39.747921 106.603346 0.502509 0.409716 -1.131530 -0.000914 -0.000334 0.003037 0.003189 -0.016527 0.000154 -0.000324 -0.144864 0.108994 -0.092460 0.036326 0.056134 21.241742 24.732268 0.527798 0.010631 19.640217 -0.018178 19.352740 0.000013 4 Sc 7.649326 2.592448 3.926482 1.861243 93.050677 0.14003307E+04 0.41646635E+05 16.870085 12.366923 0.089989 1.951146 0.999690 39.731403 106.527277 0.502844 0.409566 -1.131685 0.001173 0.000130 -0.003024 0.003246 0.016119 0.000415 0.000224 -0.144572 0.110905 -0.092547 0.036965 0.055581 21.225034 24.698906 -0.541822 0.001073 19.629048 0.001112 19.347147 0.000013 5 C 10.778103 3.308576 12.888245 -0.094408 37.652468 0.51073311E+03 0.12440821E+05 9.636686 7.459174 0.068673 1.981953 0.999712 30.145963 86.842652 0.615506 0.408525 -1.074452 0.029224 -0.009413 0.004794 0.031075 -0.020825 -0.001756 0.005918 0.021363 0.031204 -0.029043 0.008658 0.020385 10.940477 10.590199 0.277976 0.090062 17.232417 -0.265229 4.998816 0.000006 6 C 7.844256 6.635421 10.861973 0.669986 23.267757 0.23098332E+03 0.47099257E+04 7.632979 5.473609 -0.146007 2.024789 0.999023 21.677024 61.103791 0.617553 0.486405 -1.007652 -0.023853 0.041088 0.069437 0.084135 0.031449 0.006824 -0.085574 -0.109623 -0.078499 -0.087819 -0.034143 0.121962 9.203539 10.269719 -1.367412 -1.069105 6.615801 3.867608 10.725096 -0.000028 7 C 8.361792 5.833007 9.642225 -0.048816 38.118372 0.47581478E+03 0.11381261E+05 9.880620 7.281219 -0.064634 1.971665 0.998971 28.361129 80.831126 0.612847 0.417832 -1.068944 0.029666 -0.042718 -0.056530 0.076815 0.003090 -0.008113 -0.002497 -0.051048 0.055986 -0.036196 0.014685 0.021511 11.887090 11.889943 -1.685060 -1.101481 8.691505 6.054037 15.079821 0.000046 8 C 7.322358 5.507603 8.741583 -0.093749 37.064376 0.49423529E+03 0.11915568E+05 9.471942 7.291127 0.174688 2.015155 0.999550 29.718694 84.591658 0.629852 0.403354 -1.080137 0.024574 -0.003472 -0.002809 0.024977 0.000747 -0.002063 -0.016504 -0.000582 -0.048720 -0.024583 0.007620 0.016963 10.791358 10.394061 -1.411490 -0.702566 8.174255 5.295294 13.805758 0.000005 9 C 9.706327 5.594916 9.549482 -0.083479 36.943181 0.50199586E+03 0.12209065E+05 9.615292 7.460832 0.155997 2.015035 0.999599 29.948874 86.990158 0.605645 0.415820 -1.066755 -0.020783 -0.003698 -0.017284 0.027282 0.016835 0.018031 -0.012296 -0.017766 -0.001296 -0.033284 0.013835 0.019450 10.909603 10.801838 -1.208246 -0.400496 8.336466 5.206361 13.590506 0.000011 10 C 4.520509 1.876297 12.888245 -0.095342 37.702034 0.51150125E+03 0.12464759E+05 9.647132 7.466552 0.070927 1.982370 0.999700 30.165961 86.930919 0.614956 0.408719 -1.074278 -0.028328 0.009732 0.004923 0.030355 -0.020733 0.001886 -0.005517 0.019478 0.032620 -0.028683 0.008834 0.019849 10.952635 10.601021 0.279904 -0.091210 17.253205 0.264876 5.003681 0.000001 11 C 11.825406 8.919269 10.861973 0.668169 23.318078 0.23139882E+03 0.47204275E+04 7.642778 5.477515 -0.147551 2.024160 0.999059 21.699128 61.175395 0.617517 0.486225 -1.007765 0.024641 -0.040032 0.068426 0.083017 0.032594 -0.006519 0.086006 -0.108637 -0.079582 -0.088591 -0.033768 0.122359 9.221751 10.276056 -1.370650 1.072898 6.630882 -3.883010 10.758314 -0.000028 12 C 11.307876 9.721686 9.642225 -0.048078 38.212032 0.47623769E+03 0.11394535E+05 9.899817 7.286237 -0.071468 1.969327 0.998993 28.370329 80.883120 0.612377 0.418036 -1.068754 -0.028238 0.042482 -0.056800 0.076343 0.003265 0.007161 0.002233 -0.049848 0.057951 -0.035689 0.014276 0.021413 11.926236 11.892875 -1.698262 1.122830 8.726964 -6.094605 15.158870 0.000049 13 C 12.347313 10.047092 8.741583 -0.096321 37.113325 0.49525507E+03 0.11946170E+05 9.477876 7.297375 0.179012 2.016040 0.999537 29.754632 84.712077 0.629754 0.403214 -1.080244 -0.023608 0.004094 -0.003329 0.024190 0.000175 0.002403 0.017117 -0.000513 -0.045569 -0.024433 0.007299 0.017134 10.795540 10.385692 -1.413003 0.704803 8.180398 -5.299884 13.820531 0.000000 14 C 9.963341 9.959777 9.549482 -0.077666 37.117169 0.49900300E+03 0.12116639E+05 9.643229 7.439515 0.143509 2.012423 0.999572 29.845282 86.583924 0.606471 0.415927 -1.066819 0.021022 0.006086 -0.021691 0.030813 0.015594 -0.017069 0.009496 -0.016015 0.003494 -0.030244 0.013174 0.017070 10.974993 10.768372 -1.196136 0.392246 8.399043 -5.290039 13.757566 0.000006 15 C 13.262608 3.308576 12.873818 -0.094798 37.688455 0.51133564E+03 0.12459676E+05 9.644342 7.464803 0.111762 1.992870 0.999537 30.162115 86.915292 0.615097 0.408660 -1.074320 -0.030968 -0.009820 -0.005460 0.032943 0.020277 -0.002471 -0.005217 0.020455 0.030626 -0.028077 0.008038 0.020039 10.949375 10.598107 -0.274778 0.089446 17.247257 0.264194 5.002760 0.000004 16 C 7.454349 6.635416 14.900091 0.666560 23.335454 0.23183863E+03 0.47317053E+04 7.646047 5.482932 -0.145592 2.024232 0.999034 21.720871 61.254166 0.617167 0.486263 -1.007732 0.023762 0.040328 -0.068607 0.083053 -0.032267 0.006347 0.085346 -0.110227 -0.079797 -0.087826 -0.034500 0.122325 9.218970 10.286482 1.367294 -1.066270 6.624625 -3.873552 10.745804 -0.000028 17 C 6.936815 5.832999 16.119838 -0.046952 38.048931 0.47510143E+03 0.11360354E+05 9.869928 7.276852 -0.067988 1.970881 0.998995 28.339913 80.766708 0.612870 0.417957 -1.068824 -0.027957 -0.042039 0.058358 0.077166 -0.004088 -0.007505 0.003160 -0.051097 0.055588 -0.036100 0.014069 0.022031 11.870644 11.881689 1.677958 -1.087706 8.673723 -6.036779 15.056521 0.000045 18 C 7.976249 5.507593 17.020480 -0.097618 37.050856 0.49566923E+03 0.11958973E+05 9.468648 7.300834 0.181316 2.016779 0.999561 29.767123 84.764888 0.629535 0.403259 -1.080185 -0.022181 -0.003518 0.002888 0.022643 -0.000360 -0.004075 0.018115 -0.002339 -0.047976 -0.025832 0.006783 0.019048 10.781209 10.382293 1.387385 -0.663274 8.158433 -5.283431 13.802900 0.000007 19 C 14.334380 5.594908 16.212582 -0.084108 36.958546 0.50227291E+03 0.12217200E+05 9.616963 7.462466 0.159770 2.015969 0.999624 29.956487 87.010542 0.605645 0.415773 -1.066810 0.021994 -0.005355 0.018223 0.029060 -0.016744 0.015932 0.012413 -0.018159 0.000078 -0.031749 0.012036 0.019714 10.913800 10.809795 1.209178 -0.398322 8.334110 -5.204770 13.597496 0.000012 20 C 10.778104 1.876297 12.873818 -0.093955 37.676839 0.51117290E+03 0.12454878E+05 9.643967 7.465108 0.108910 1.992144 0.999524 30.153426 86.890979 0.614892 0.408823 -1.074199 0.029270 0.008842 -0.005702 0.031104 0.020649 0.001454 0.005878 0.020605 0.030990 -0.028706 0.008766 0.019940 10.948543 10.594778 -0.272970 -0.089134 17.248863 -0.264922 5.001989 -0.000000 21 C 12.215295 8.919264 14.900091 0.667275 23.316608 0.23162458E+03 0.47261706E+04 7.641240 5.479782 -0.140165 2.026005 0.999085 21.711298 61.216471 0.617459 0.486153 -1.007805 -0.024619 -0.041623 -0.069801 0.084916 -0.031785 -0.006175 -0.085261 -0.110196 -0.078039 -0.087242 -0.034818 0.122060 9.213236 10.278997 1.366461 1.066569 6.620042 3.870315 10.740669 -0.000028 22 C 12.732824 9.721678 16.119838 -0.046624 38.079143 0.47549596E+03 0.11372680E+05 9.876849 7.281123 -0.067724 1.970739 0.999005 28.351174 80.821423 0.612504 0.418101 -1.068683 0.028975 0.042285 0.057048 0.076695 -0.004263 0.007036 -0.002686 -0.050737 0.055820 -0.035877 0.014365 0.021511 11.880208 11.890052 1.681062 1.091986 8.679227 6.042003 15.071344 0.000043 23 C 11.693386 10.047082 17.020480 -0.097725 37.077814 0.49608581E+03 0.11972045E+05 9.474435 7.304800 0.181511 2.016574 0.999550 29.779313 84.822025 0.629221 0.403358 -1.080073 0.020596 0.002317 0.001649 0.020791 -0.000197 0.003768 -0.018482 -0.001682 -0.050513 -0.026723 0.007567 0.019156 10.788209 10.389316 1.390198 0.667127 8.162052 5.286231 13.813259 0.000009 24 C 14.077358 9.959769 16.212582 -0.083061 36.905263 0.50134364E+03 0.12188431E+05 9.606472 7.454345 0.162126 2.017089 0.999616 29.928525 86.895224 0.606149 0.415637 -1.066943 -0.021037 0.006081 0.020138 0.029750 -0.016448 -0.016490 -0.011807 -0.018522 0.001292 -0.031780 0.012681 0.019099 10.901858 10.798018 1.208749 0.399662 8.324029 5.197744 13.583526 0.000015 25 C 6.706049 7.061214 4.286464 -0.094503 37.659266 0.51086225E+03 0.12444991E+05 9.638371 7.460414 0.068474 1.981852 0.999712 30.151127 86.866541 0.615406 0.408558 -1.074410 -0.029261 0.009340 -0.004963 0.031114 -0.020880 -0.001919 0.005954 0.021284 0.031256 -0.029070 0.008539 0.020532 10.938449 10.592142 0.278582 0.090182 17.222735 -0.267013 5.000471 0.000005 26 C 9.639896 3.734369 6.312736 0.669573 23.328834 0.23126319E+03 0.47177984E+04 7.651270 5.479548 -0.152765 2.022675 0.999002 21.698325 61.209153 0.616679 0.486871 -1.007253 0.024030 -0.040630 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50.298096 0.74964082E+03 0.19615600E+05 10.872606 8.558547 -0.044558 1.995216 0.996901 30.525656 84.175228 0.638822 0.366419 -1.131276 -0.069684 -0.044447 0.064787 0.105018 0.029481 -0.017341 0.067626 -0.066088 -0.032045 -0.077877 -0.009766 0.087642 12.580579 13.607783 2.434122 -5.214327 9.040633 -4.040814 15.093322 0.000002 71 O 6.511803 4.311763 3.930604 -0.653226 46.488130 0.65295822E+03 0.16516859E+05 10.360971 7.982747 -0.028879 2.016564 0.996914 29.430834 79.965337 0.661627 0.365974 -1.130876 -0.053871 0.066240 -0.006891 0.085659 -0.016434 0.013124 0.015308 0.090682 0.209132 -0.085041 0.011647 0.073394 12.221152 15.462701 -6.592246 -1.118052 14.243997 1.025038 6.956759 0.000004 72 O 8.851018 3.433027 2.414764 -0.616639 43.570546 0.57922352E+03 0.14201422E+05 9.897030 7.481375 0.089831 2.071608 0.996992 28.257068 75.277043 0.689402 0.362366 -1.135108 0.055210 0.023233 -0.036707 0.070252 -0.004149 -0.009511 0.070162 -0.029975 -0.160460 -0.091075 0.011192 0.079883 11.862519 17.870039 3.704964 -4.607472 7.800568 -2.501254 9.916951 0.000003 73 O 10.872977 3.425560 3.171825 -0.694585 50.382096 0.75102251E+03 0.19661524E+05 10.884321 8.565397 -0.044906 1.994056 0.996986 30.561638 84.305477 0.638658 0.366331 -1.131303 -0.070252 0.044625 -0.064775 0.105463 -0.030741 0.018101 0.067646 -0.066921 -0.032186 -0.079160 -0.008948 0.088107 12.598034 13.638301 -2.447266 5.251130 9.045649 -4.040144 15.110151 0.000003 74 O 8.786850 0.873133 3.930604 -0.653552 46.461595 0.65257105E+03 0.16504090E+05 10.355976 7.979638 -0.029623 2.016387 0.996918 29.424995 79.933917 0.661870 0.365906 -1.130965 0.054003 -0.064965 -0.006794 0.084752 -0.015620 -0.012978 -0.014794 0.091166 0.210071 -0.085014 0.011426 0.073588 12.214357 15.456300 -6.588077 1.117969 14.234176 -1.023788 6.952596 0.000004 75 O 6.447641 1.751873 2.414764 -0.617094 43.598188 0.57961391E+03 0.14213814E+05 9.902944 7.485191 0.092096 2.072360 0.996999 28.260551 75.301168 0.689027 0.362492 -1.134976 -0.055225 -0.024185 -0.037375 0.070933 -0.003447 0.009764 -0.070193 -0.030638 -0.160124 -0.091028 0.011002 0.080025 11.870777 17.882497 3.709075 4.611294 7.805557 2.503371 9.924277 0.000004 76 O 4.425679 1.759338 3.171825 -0.695454 50.452874 0.75231100E+03 0.19704885E+05 10.896936 8.574771 -0.048725 1.992843 0.996965 30.582878 84.401295 0.638044 0.366504 -1.131101 0.069408 -0.044374 -0.064875 0.104859 -0.030929 -0.018106 -0.067774 -0.067792 -0.031572 -0.079341 -0.009202 0.088543 12.612065 13.650278 -2.444591 -5.254651 9.051021 4.040326 15.134894 0.000003 77 H 9.790901 3.878397 12.904733 0.121798 1.655812 0.13781778E+02 0.15283795E+03 2.189910 2.071995 -1.157646 2.282395 0.997194 3.974961 11.295528 0.472799 1.168163 -0.735568 -0.054019 0.027928 0.002575 0.060866 -0.007908 -0.000744 -0.000588 0.024721 -0.073276 -0.024458 -0.002434 0.026892 2.225675 2.647460 -0.570823 0.004991 2.309068 -0.028737 1.720498 -0.000020 78 H 6.253417 5.837052 8.961763 0.130980 1.617642 0.13242233E+02 0.14460670E+03 2.109712 1.995818 -1.196818 2.263948 0.997824 3.838309 10.632768 0.497241 1.128007 -0.746077 -0.055727 0.019810 0.012307 0.060411 -0.007181 0.001773 0.006147 0.038641 -0.026777 -0.019857 -0.005231 0.025088 2.138922 2.716073 -0.332300 -0.223877 1.793739 0.188536 1.906953 -0.000020 79 H 10.411200 5.984302 10.356521 0.114585 1.539358 0.12450209E+02 0.13694731E+03 2.212174 2.061189 -1.357105 2.194491 0.993213 4.317802 12.927221 0.435150 1.279647 -0.706713 0.037968 0.021733 0.039949 0.059244 0.003914 0.011826 0.008901 0.031523 -0.010707 -0.019292 -0.004956 0.024249 2.292372 2.272232 0.252133 0.624911 1.985783 0.420605 2.619101 -0.000020 80 H 5.507711 1.306476 12.904733 0.122004 1.652957 0.13750703E+02 0.15240536E+03 2.187291 2.069587 -1.162600 2.280953 0.997250 3.971481 11.281914 0.473105 1.168083 -0.735590 0.054131 -0.027839 0.002523 0.060922 -0.007822 0.000906 0.000507 0.024531 -0.073038 -0.024381 -0.002350 0.026731 2.223041 2.644003 -0.569645 -0.005180 2.306187 0.028644 1.718933 -0.000020 81 H 13.416254 9.717643 8.961763 0.131826 1.614879 0.13219509E+02 0.14429137E+03 2.107597 1.994470 -1.189446 2.267791 0.997821 3.830023 10.606094 0.497291 1.128420 -0.746035 0.055676 -0.019540 0.012317 0.060277 -0.007090 -0.001667 -0.005938 0.038894 -0.026800 -0.019725 -0.005452 0.025177 2.136081 2.709986 -0.331810 0.223116 1.792612 -0.188045 1.905646 -0.000020 82 H 9.258551 9.570390 10.356521 0.114921 1.543236 0.12452427E+02 0.13685162E+03 2.208349 2.055567 -1.330404 2.205152 0.993839 4.297246 12.821375 0.437995 1.272450 -0.708363 -0.038560 -0.021616 0.039543 0.059311 0.003974 -0.011958 -0.009071 0.031665 -0.010236 -0.019509 -0.004909 0.024418 2.289841 2.268537 0.254029 -0.627863 1.983297 -0.419685 2.617689 -0.000019 83 H 5.507709 3.878397 12.857331 0.122518 1.651190 0.13734660E+02 0.15220396E+03 2.187236 2.069593 -1.164510 2.280405 0.997242 3.968738 11.278293 0.472623 1.169454 -0.735273 0.053633 0.027638 -0.002526 0.060389 0.008037 -0.000720 0.000678 0.024796 -0.072842 -0.024319 -0.002601 0.026920 2.223048 2.644166 0.569930 0.004819 2.306132 0.028603 1.718845 -0.000020 84 H 9.045189 5.837042 16.800300 0.131144 1.615186 0.13225673E+02 0.14437921E+03 2.107302 1.994388 -1.194314 2.265209 0.997770 3.837221 10.627683 0.497492 1.127802 -0.746118 0.055777 0.019603 -0.012081 0.060343 0.007154 0.001541 -0.006095 0.038564 -0.026739 -0.019743 -0.005286 0.025029 2.136163 2.710637 0.330856 -0.222489 1.791693 -0.188669 1.906158 -0.000020 85 H 13.629506 5.984295 15.405542 0.115856 1.535255 0.12409506E+02 0.13638414E+03 2.207901 2.057537 -1.356307 2.195045 0.993318 4.310961 12.900116 0.435637 1.279299 -0.706780 -0.037659 0.021722 -0.039304 0.058608 -0.003917 0.011964 -0.008929 0.031700 -0.009868 -0.019412 -0.004954 0.024367 2.288079 2.268332 -0.251292 0.623509 1.981902 -0.419277 2.614002 -0.000020 86 H 9.790903 1.306476 12.857331 0.121503 1.652145 0.13742654E+02 0.15228486E+03 2.186120 2.068640 -1.156592 2.283250 0.997190 3.970665 11.276262 0.473358 1.167697 -0.735694 -0.054520 -0.027944 -0.002767 0.061327 0.007749 0.000765 -0.000571 0.024312 -0.073159 -0.024419 -0.002197 0.026616 2.221817 2.642182 0.569617 -0.004626 2.305284 -0.028581 1.717986 -0.000019 87 H 10.624446 9.717633 16.800300 0.130274 1.616441 0.13239145E+02 0.14456979E+03 2.108954 1.995874 -1.198471 2.263558 0.997808 3.839555 10.637362 0.497108 1.128334 -0.745996 -0.056405 -0.019752 -0.012294 0.061015 0.007030 -0.001706 0.005885 0.038397 -0.026547 -0.019506 -0.005376 0.024882 2.137885 2.713007 0.331214 0.222799 1.792974 0.188864 1.907674 -0.000020 88 H 14.782148 9.570383 15.405542 0.115792 1.535577 0.12411463E+02 0.13640394E+03 2.207786 2.057363 -1.355355 2.195236 0.993386 4.310347 12.896011 0.435785 1.278881 -0.706875 0.037746 -0.021602 -0.039364 0.058659 -0.004034 -0.011945 0.009018 0.031281 -0.010078 -0.019321 -0.004947 0.024269 2.287922 2.268004 -0.251268 -0.623422 1.981744 0.419324 2.614017 -0.000020 89 H 7.693251 6.491393 4.269976 0.121741 1.656779 0.13790071E+02 0.15295362E+03 2.190774 2.072613 -1.157749 2.282252 0.997199 3.976111 11.299842 0.472728 1.168157 -0.735566 0.054019 -0.027970 -0.002665 0.060889 -0.007939 -0.000774 -0.000551 0.024762 -0.073341 -0.024479 -0.002459 0.026938 2.226482 2.648456 -0.570714 0.005191 2.309120 -0.029167 1.721870 -0.000020 90 H 11.266577 4.597860 8.336947 0.131846 1.589850 0.13052285E+02 0.14200464E+03 2.088971 1.985307 -1.185448 2.275803 0.997344 3.788069 10.470798 0.497153 1.132401 -0.745425 0.060783 -0.011771 0.002435 0.061960 -0.005894 0.004941 0.007447 0.040785 -0.024666 -0.021963 -0.003832 0.025794 2.108660 2.743978 -0.289116 -0.133596 1.748939 0.132572 1.833063 -0.000020 91 H 7.072952 4.385488 6.818188 0.115675 1.543195 0.12448448E+02 0.13687183E+03 2.213541 2.059278 -1.346928 2.199545 0.993461 4.300931 12.858329 0.436075 1.277456 -0.707281 -0.038901 -0.021546 -0.039996 0.059810 0.003887 0.011832 0.009011 0.031851 -0.010880 -0.019506 -0.004890 0.024396 2.296189 2.274149 0.255302 0.630462 1.988290 0.422196 2.626129 -0.000019 92 H 11.976441 9.063314 4.269976 0.121953 1.653261 0.13754552E+02 0.15245777E+03 2.187465 2.069801 -1.162629 2.280851 0.997255 3.972095 11.283797 0.473109 1.167997 -0.735608 -0.054124 0.027871 -0.002606 0.060934 -0.007848 0.000923 0.000475 0.024551 -0.073026 -0.024376 -0.002376 0.026752 2.222964 2.643733 -0.569178 -0.005412 2.305492 0.029343 1.719668 -0.000020 93 H 4.067898 0.652147 8.212946 0.132002 1.615952 0.13233250E+02 0.14449124E+03 2.109308 1.996129 -1.190627 2.267359 0.997817 3.831440 10.614817 0.496809 1.129125 -0.745855 -0.055690 0.019561 -0.012430 0.060320 -0.007085 -0.001632 -0.005910 0.038935 -0.026976 -0.019701 -0.005522 0.025223 2.137677 2.711995 -0.331837 0.223407 1.793465 -0.188274 1.907570 -0.000020 94 H 8.225601 0.799400 6.818188 0.115351 1.541433 0.12433373E+02 0.13659988E+03 2.207389 2.054583 -1.331962 2.204862 0.993818 4.294642 12.814675 0.437880 1.273180 -0.708209 0.038612 0.021605 -0.039626 0.059396 0.004025 -0.011973 -0.009062 0.031668 -0.010332 -0.019495 -0.004958 0.024453 2.288960 2.267639 0.253783 -0.627648 1.982366 -0.419103 2.616874 -0.000019 95 H 11.976443 6.491393 4.317378 0.122499 1.652331 0.13746411E+02 0.15236940E+03 2.188347 2.070554 -1.165169 2.280041 0.997244 3.970296 11.284661 0.472479 1.169539 -0.735247 -0.053639 -0.027701 0.002607 0.060426 0.008082 -0.000726 0.000620 0.024838 -0.072924 -0.024343 -0.002634 0.026976 2.223938 2.645107 0.569681 0.004771 2.306501 0.028442 1.720205 -0.000020 96 H 8.403208 4.597871 0.250407 0.133018 1.585818 0.13012242E+02 0.14149950E+03 2.088109 1.984393 -1.182226 2.278308 0.997336 3.783042 10.463805 0.496328 1.134840 -0.744818 -0.060413 -0.011724 -0.002521 0.061592 0.005845 0.004985 -0.007474 0.040838 -0.024546 -0.022001 -0.003797 0.025798 2.108088 2.742875 0.288397 -0.133227 1.747953 -0.132483 1.833435 -0.000020 97 H 3.893155 4.405923 1.743748 0.117799 1.528117 0.12325660E+02 0.13514488E+03 2.199012 2.049496 -1.332073 2.209891 0.993154 4.256386 12.694726 0.437121 1.277954 -0.707429 0.043734 -0.018912 0.036900 0.060265 -0.003845 0.011700 -0.009529 0.033482 -0.011600 -0.020522 -0.004507 0.025029 2.277624 2.291151 -0.255801 0.639048 1.962335 -0.395354 2.579387 -0.000019 98 H 7.693249 9.063314 4.317378 0.121372 1.654426 0.13764949E+02 0.15259253E+03 2.187920 2.070127 -1.158117 2.282354 0.997187 3.973732 11.286924 0.473256 1.167484 -0.735733 0.054520 0.027967 0.002764 0.061337 0.007757 0.000761 -0.000552 0.024359 -0.073306 -0.024467 -0.002197 0.026664 2.223590 2.644751 0.569892 -0.004531 2.305794 -0.027999 1.720225 -0.000019 99 H 6.895549 0.587035 0.250407 0.132249 1.586612 0.13019605E+02 0.14158092E+03 2.087480 1.983892 -1.177909 2.279728 0.997368 3.785104 10.465053 0.496855 1.133625 -0.745115 0.060946 0.011809 -0.002727 0.062139 0.005796 -0.004704 0.007417 0.040790 -0.024289 -0.021886 -0.003774 0.025661 2.107422 2.741729 0.288190 0.133161 1.747533 0.132342 1.833005 -0.000020 100 H 2.663407 0.778978 1.743748 0.117945 1.528934 0.12332646E+02 0.13522744E+03 2.198871 2.049347 -1.333146 2.209122 0.993183 4.255735 12.689017 0.437413 1.277045 -0.707624 -0.043434 0.019114 0.036868 0.060092 -0.003738 -0.011745 0.009367 0.033376 -0.011911 -0.020349 -0.004637 0.024987 2.277407 2.290827 -0.255729 -0.638899 1.961995 0.395205 2.579399 -0.000019 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 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= 13992 The rms potential error without charges in kcal/mol is= 1.62178 The rms potential error with partial charges in kcal/mol is= 0.57094 The RRMSE value at monopole order= 0.35204 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57663 The RRMSE value at monopole order with cloud penetration is= 0.35555 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33578 The RRMSE value at dipole order= 0.20704 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33709 The RRMSE value at dipole order with cloud penetration= 0.20785 ****************************************************** 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.