108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.441800 0.000000 0.000000 }, { -6.161531 11.946444 0.000000 }, { -6.161531 -4.436805 11.091992 }] La 3.817895 9.960653 1.231211 1.909850 La 0.381608 3.863201 1.541787 1.909847 La 0.940977 7.847386 6.932495 1.909847 La -2.903005 9.731288 1.386499 1.909847 H -6.415619 9.550386 3.983134 0.126274 H -1.387793 -1.970587 4.989178 0.113271 H -3.618391 7.978368 9.012244 0.126174 H -3.316701 6.631325 8.261316 0.115683 H 5.353175 -0.711541 9.072140 0.126266 H 4.379636 0.147137 9.962827 0.113267 H 1.848603 1.291530 4.679711 0.126190 H 3.195739 1.633784 3.946531 0.115693 H -0.894250 4.303139 8.383328 0.126227 H 0.003574 3.670819 7.255272 0.113270 H -3.573538 -1.021981 8.154833 0.126178 H -4.909026 -0.195016 8.109355 0.115692 H 4.194170 1.877294 0.745382 0.126247 H 5.403589 1.225465 -0.023293 0.113262 H 7.580802 6.771360 0.337197 0.126195 H 7.267464 6.949185 1.866782 0.115697 H -7.615150 2.089762 9.881856 0.126228 H -6.717326 1.277227 8.875812 0.113270 H 3.147362 3.855312 4.852746 0.126175 H 1.811874 3.505960 5.603674 0.115691 H 4.753539 7.845491 4.792850 0.126248 H 5.962958 7.373877 3.902163 0.113261 H -5.301629 5.648887 9.185279 0.126191 H -5.614967 7.003028 9.918459 0.115696 H -1.367725 4.591717 5.481662 0.126266 H -2.341264 5.099793 6.609718 0.113267 H 8.569503 -0.230473 5.710157 0.126190 H -3.525161 -1.038324 5.755635 0.115692 H 6.466812 0.492309 2.027616 0.126273 H 5.333107 1.268381 2.796291 0.113271 H -4.177760 5.745552 2.435801 0.126177 H 9.565730 5.548614 0.906216 0.115683 C -1.171995 -0.635788 3.435190 0.615941 C -7.307287 9.926668 4.051905 -0.164971 C -1.703259 7.306036 9.346112 0.675242 C -3.188209 7.113312 9.093215 -0.179558 C 4.898293 -1.635237 10.855733 0.615906 C 5.160413 -0.426975 9.979465 -0.164938 C 1.789325 0.832911 2.675388 0.675235 C 2.229279 1.662452 3.868887 -0.179595 C 1.090945 4.815205 8.578547 0.615977 C -0.151100 4.469546 7.782142 -0.164915 C -5.048941 -1.849652 9.325038 0.675301 C -4.539547 -1.091886 8.111574 -0.179594 C -2.579767 -3.908151 10.406507 0.615954 C 4.535449 1.050039 0.370473 -0.164929 C 7.200351 8.729983 0.837445 0.675262 C 7.735954 7.335400 1.110308 -0.179603 C -5.629955 2.080841 10.429800 0.615977 C -6.872000 1.469773 9.813085 -0.164915 C 1.671959 5.249210 4.518878 0.675300 C 2.181353 3.841110 4.771775 -0.179592 C 4.141133 7.017838 3.009257 0.615956 C 5.094818 7.804631 3.885525 -0.164932 C 0.479451 9.822746 0.097610 0.675261 C -5.146477 6.157223 9.996103 -0.179599 C -1.822607 6.590792 5.286443 0.615903 C -1.560487 5.328461 6.082848 -0.164937 C 2.348694 10.025331 4.539952 0.675237 C 8.950179 -1.121062 5.753416 -0.179593 C 5.548905 -0.670193 3.458483 0.615937 C 5.575144 0.416413 2.402525 -0.164964 C -2.262628 6.305240 1.935553 0.675241 C -3.747578 6.142007 1.662690 -0.179559 O -0.721361 0.274081 4.126221 -0.442311 O 11.838029 -0.543029 2.250565 -0.548064 O -1.263331 6.834775 10.428691 -0.554032 O -1.067757 7.893561 8.477609 -0.607770 O 3.782213 -2.139585 10.763669 -0.442308 O -1.420308 2.385894 0.471410 -0.548041 O 1.122652 1.442349 1.796903 -0.554035 O 2.124880 -0.346374 2.669842 -0.607768 O 1.693037 3.869955 9.081014 -0.442326 O 1.371291 6.041837 8.701668 -0.548080 O 7.772380 -2.919790 9.085451 -0.554082 O -4.818091 -1.353045 10.422036 -0.607770 O -2.516414 -3.368421 9.305072 -0.442320 O -9.551536 7.134576 10.760341 -0.548065 O -5.394225 9.661944 0.872940 -0.554020 O 5.998444 8.825136 0.614496 -0.607785 O -5.027863 2.898428 9.738769 -0.442326 O 0.811922 6.176401 0.522433 -0.548077 O 1.051480 5.424199 3.436299 -0.554082 O 1.902809 6.083312 5.387381 -0.607769 O 4.204486 5.794730 3.101321 -0.442314 O 3.330895 7.681997 2.301588 -0.548064 O 1.326675 9.509579 0.976095 -0.554021 O -0.722456 9.580404 0.103156 -0.607785 O -2.938687 6.692624 4.783976 -0.442302 O -0.860939 7.402224 5.163322 -0.548035 O 1.682021 8.983338 4.779539 -0.554039 O 2.684249 10.458158 3.442954 -0.607770 O 5.999539 -0.366504 4.559918 -0.442309 O -1.044402 10.141905 3.104649 -0.548060 O -1.822700 7.485411 1.900058 -0.554029 O -1.627126 5.280654 2.158502 -0.607770 O 5.214979 9.109230 3.359764 -0.217353 O -3.769112 6.392575 10.151391 -0.244270 O -7.177006 0.277818 10.505226 -0.217369 O 1.807085 2.994474 3.713599 -0.244242 O -0.456106 5.554863 6.932495 -0.217368 O 8.527985 -1.759945 6.932495 -0.244241 O 4.655610 0.077366 1.386499 -0.217353 O -4.328481 7.392174 1.386499 -0.244268 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 La 3.817895 9.960653 1.231211 1.909850 223.674611 0.61747784E+04 0.25512877E+06 26.107322 22.921787 1.660175 2.092735 0.999520 104.641166 288.149824 0.464581 0.319085 -1.256432 -0.003670 0.002223 -0.005566 0.007028 0.006051 -0.147856 0.217404 -0.322786 -0.413409 -0.321847 -0.017299 0.339146 29.300419 36.125514 1.814109 -1.185694 20.323417 -6.346148 31.452325 0.000541 2 La 0.381608 3.863201 1.541787 1.909847 223.676071 0.61748004E+04 0.25512997E+06 26.107454 22.921837 1.660153 2.092731 0.999520 104.641257 288.150456 0.464580 0.319086 -1.256431 0.003667 -0.002223 0.005573 0.007032 0.135254 -0.260580 0.032418 0.178193 -0.413475 -0.321853 -0.017229 0.339082 29.300637 22.165716 -5.385821 5.096596 34.283090 3.963108 31.453104 0.000542 3 La 0.940977 7.847386 6.932495 1.909847 223.675953 0.61747967E+04 0.25512977E+06 26.107444 22.921829 1.660156 2.092731 0.999520 104.641238 288.150367 0.464580 0.319086 -1.256431 0.003667 0.006001 0.000001 0.007033 -0.292175 0.028803 -0.017087 0.301968 -0.042171 -0.321853 -0.017232 0.339085 29.300625 22.165715 6.732318 -3.107769 29.110246 1.893995 36.625914 0.000510 4 La -2.903005 9.731288 1.386499 1.909847 223.675586 0.61748123E+04 0.25513055E+06 26.107406 22.921859 1.660163 2.092731 0.999520 104.641342 288.150608 0.464580 0.319086 -1.256431 -0.003669 -0.005994 -0.000007 0.007028 -0.139529 -0.049293 0.030503 0.144472 0.988373 -0.321849 -0.017299 0.339148 29.300513 36.125621 -1.774649 1.243997 34.294082 -0.757922 17.481835 0.000520 5 H -6.415619 9.550386 3.983134 0.126274 1.117153 0.87305086E+01 0.87245217E+02 1.775118 1.723864 -0.775375 2.519051 0.999180 3.382950 9.428490 0.480183 1.276432 -0.712290 0.030379 -0.015410 -0.005108 0.034445 -0.000641 0.001687 0.008962 0.004717 -0.010179 -0.011281 0.004116 0.007165 1.795469 2.323834 -0.220137 -0.157465 1.598929 0.046204 1.463644 0.002414 6 H -1.387793 -1.970587 4.989178 0.113271 1.243120 0.98662375E+01 0.10129073E+03 1.877120 1.809173 -0.961114 2.419146 0.998032 3.504878 9.785328 0.479566 1.244055 -0.719462 -0.009151 0.000476 0.029925 0.031297 0.006410 -0.002339 0.001667 0.012689 0.015602 -0.011968 0.004420 0.007548 1.900300 1.707297 0.017004 -0.360536 1.578456 0.078370 2.415147 -0.000367 7 H -3.618391 7.978368 9.012244 0.126174 1.281889 0.10530958E+02 0.10985655E+03 1.923049 1.876691 -0.989311 2.416618 0.997396 3.482809 9.791467 0.468165 1.254148 -0.718241 -0.015443 0.030671 0.001284 0.034364 -0.004993 -0.009779 -0.005207 -0.006815 0.007242 -0.014506 0.004838 0.009668 1.925869 1.853672 -0.239843 -0.033888 2.357480 -0.050459 1.566455 0.000122 8 H -3.316701 6.631325 8.261316 0.115683 1.050407 0.80741046E+01 0.79528773E+02 1.726241 1.672804 -0.781963 2.506160 0.998869 3.496454 9.837181 0.478464 1.299652 -0.705481 -0.004898 -0.017436 -0.024610 0.030555 0.004764 -0.005840 -0.000636 -0.014053 0.004133 -0.011491 0.002750 0.008740 1.746060 1.524664 0.016323 -0.120320 1.565108 0.370769 2.148408 0.000129 9 H 5.353175 -0.711541 9.072140 0.126266 1.117252 0.87315044E+01 0.87257838E+02 1.775239 1.723976 -0.775356 2.519052 0.999179 3.383083 9.429069 0.480160 1.276452 -0.712285 0.010300 -0.009376 -0.031498 0.034440 0.004185 -0.001769 0.005690 0.013189 0.003897 -0.011281 0.004117 0.007164 1.795592 1.512422 -0.044788 -0.194351 1.686694 0.356007 2.187660 0.002414 10 H 4.379636 0.147137 9.962827 0.113267 1.243105 0.98660514E+01 0.10128796E+03 1.877074 1.809132 -0.961063 2.419173 0.998034 3.504831 9.785035 0.479582 1.244024 -0.719470 -0.024194 0.019840 0.000092 0.031289 -0.003468 0.004466 0.007049 -0.000944 -0.018319 -0.011966 0.004417 0.007549 1.900253 2.173354 -0.465445 -0.080906 1.993333 0.086555 1.534073 -0.000366 11 H 1.848603 1.291530 4.679711 0.126190 1.282079 0.10532827E+02 0.10988021E+03 1.923217 1.876842 -0.989449 2.416546 0.997397 3.482743 9.791257 0.468155 1.254128 -0.718248 -0.016905 -0.010955 0.027836 0.034361 -0.007713 -0.007977 -0.004028 -0.009705 -0.003266 -0.014511 0.004837 0.009674 1.926040 1.742003 0.189341 -0.313215 1.876111 -0.205259 2.160008 0.000120 12 H 3.195739 1.633784 3.946531 0.115693 1.050506 0.80751060E+01 0.79541641E+02 1.726400 1.672945 -0.782040 2.506133 0.998867 3.496643 9.838116 0.478424 1.299710 -0.705468 0.030453 0.001860 0.001596 0.030552 0.000536 -0.003953 -0.003265 -0.006009 -0.029476 -0.011490 0.002745 0.008744 1.746225 2.289149 -0.190784 -0.057205 1.533810 0.099514 1.415717 0.000128 13 H -0.894250 4.303139 8.383328 0.126227 1.117708 0.87359269E+01 0.87312432E+02 1.775706 1.724404 -0.775501 2.518978 0.999177 3.383318 9.430055 0.480107 1.276440 -0.712292 -0.027632 -0.002656 0.020415 0.034458 -0.005813 -0.004770 -0.006073 -0.000390 -0.006426 -0.011230 0.004089 0.007140 1.796074 1.931291 0.051974 -0.434986 1.455057 -0.096301 2.001876 0.002412 14 H 0.003574 3.670819 7.255272 0.113270 1.243102 0.98659532E+01 0.10128672E+03 1.877069 1.809119 -0.960996 2.419199 0.998033 3.504865 9.785126 0.479586 1.244017 -0.719471 0.004623 -0.024847 -0.018455 0.031295 -0.001819 -0.002277 0.000606 -0.015901 0.021172 -0.011939 0.004380 0.007559 1.900252 1.591639 -0.202298 -0.126845 2.119423 0.454668 1.989693 -0.000369 15 H -3.573538 -1.021981 8.154833 0.126178 1.281565 0.10527918E+02 0.10982001E+03 1.922917 1.876570 -0.989475 2.416533 0.997396 3.482926 9.792478 0.468111 1.254349 -0.718192 0.034334 -0.001314 -0.000169 0.034359 0.000188 -0.000038 0.011389 0.011439 0.005175 -0.014553 0.004857 0.009696 1.925735 2.446846 0.002642 0.072344 1.556900 -0.029592 1.773458 0.000121 16 H -4.909026 -0.195016 8.109355 0.115692 1.050298 0.80730204E+01 0.79514951E+02 1.726080 1.672657 -0.781927 2.506184 0.998871 3.496257 9.836241 0.478503 1.299597 -0.705492 -0.013257 0.027430 -0.002327 0.030554 -0.005093 0.007118 0.004787 0.002276 0.009659 -0.011515 0.002734 0.008782 1.745894 1.543176 -0.366747 -0.118758 2.108628 0.161901 1.585879 0.000128 17 H 4.194170 1.877294 0.745382 0.126247 1.117419 0.87329916E+01 0.87275012E+02 1.775332 1.724061 -0.775283 2.519086 0.999181 3.382891 9.428163 0.480182 1.276361 -0.712310 -0.013051 0.027464 0.016217 0.034461 -0.004341 -0.004897 -0.002545 -0.010551 0.015440 -0.011235 0.004090 0.007145 1.795690 1.686666 -0.393251 -0.108794 2.088082 0.239721 1.612322 0.002414 18 H 5.403589 1.225465 -0.023293 0.113262 1.243170 0.98667735E+01 0.10129822E+03 1.877222 1.809264 -0.960977 2.419214 0.998033 3.504973 9.785882 0.479534 1.244114 -0.719450 0.028729 0.004525 -0.011563 0.031297 -0.003301 -0.003057 -0.007272 0.006517 -0.017522 -0.011932 0.004374 0.007559 1.900408 2.410625 0.021602 -0.361029 1.542604 -0.053296 1.747995 -0.000366 19 H 7.580802 6.771360 0.337197 0.126195 1.281558 0.10527860E+02 0.10981962E+03 1.922951 1.876599 -0.989462 2.416554 0.997395 3.482841 9.792357 0.468093 1.254394 -0.718183 -0.001990 -0.018403 -0.028949 0.034361 0.000139 -0.000488 0.009074 0.017963 -0.004100 -0.014552 0.004859 0.009693 1.925771 1.693450 -0.024986 0.167032 1.870395 0.350850 2.213468 0.000119 20 H 7.267464 6.949185 1.866782 0.115697 1.050436 0.80744737E+01 0.79534068E+02 1.726338 1.672891 -0.782030 2.506144 0.998866 3.496625 9.838068 0.478426 1.299728 -0.705464 -0.012301 -0.011850 0.025331 0.030551 0.000004 0.002989 -0.000972 0.017701 0.015642 -0.011516 0.002735 0.008781 1.746160 1.847905 0.048892 -0.430961 1.489208 -0.189052 1.901367 0.000130 21 H -7.615150 2.089762 9.881856 0.126228 1.117714 0.87359906E+01 0.87313241E+02 1.775714 1.724411 -0.775503 2.518977 0.999177 3.383326 9.430091 0.480106 1.276441 -0.712292 -0.027632 0.019941 0.005116 0.034458 -0.002270 -0.007169 -0.005573 -0.001640 -0.010178 -0.011229 0.004089 0.007140 1.796083 1.931300 -0.423181 -0.113296 1.992876 0.118825 1.464072 0.002413 22 H -6.717326 1.277227 8.875812 0.113270 1.243118 0.98661120E+01 0.10128883E+03 1.877089 1.809137 -0.961014 2.419190 0.998033 3.504891 9.785244 0.479581 1.244022 -0.719469 0.004623 -0.007907 -0.029924 0.031294 -0.001439 -0.002535 0.001348 -0.017755 0.015610 -0.011939 0.004380 0.007559 1.900273 1.591655 -0.042642 -0.234942 1.694040 0.284513 2.415124 -0.000366 23 H 3.147362 3.855312 4.852746 0.126175 1.281581 0.10528100E+02 0.10982249E+03 1.922943 1.876595 -0.989478 2.416531 0.997396 3.482949 9.792604 0.468104 1.254360 -0.718189 0.034334 0.000331 -0.001283 0.034360 -0.000105 0.000160 0.011112 0.012132 0.007256 -0.014553 0.004857 0.009696 1.925762 2.446885 0.066189 0.029322 1.764020 0.053248 1.566381 0.000121 24 H 1.811874 3.505960 5.603674 0.115691 1.050299 0.80730220E+01 0.79514971E+02 1.726081 1.672657 -0.781926 2.506185 0.998871 3.496257 9.836241 0.478503 1.299598 -0.705492 -0.013257 -0.012348 0.024604 0.030555 0.008501 -0.002086 0.005524 0.000433 0.004131 -0.011515 0.002734 0.008782 1.745895 1.543177 0.025943 -0.384623 1.546326 -0.063020 2.148181 0.000127 25 H 4.753539 7.845491 4.792850 0.126248 1.117416 0.87329703E+01 0.87274770E+02 1.775332 1.724060 -0.775282 2.519087 0.999181 3.382891 9.428170 0.480181 1.276363 -0.712309 -0.013050 0.004857 0.031522 0.034461 -0.002934 -0.005849 -0.001000 -0.014414 0.003852 -0.011235 0.004090 0.007145 1.795689 1.686666 0.045036 -0.405529 1.512619 0.009536 2.187783 0.002414 26 H 5.962958 7.373877 3.902163 0.113261 1.243188 0.98669487E+01 0.10130048E+03 1.877240 1.809280 -0.960978 2.419213 0.998033 3.505001 9.785988 0.479532 1.244114 -0.719449 0.028729 -0.012416 -0.000092 0.031297 -0.001612 -0.004200 -0.007163 0.006246 -0.018336 -0.011932 0.004374 0.007559 1.900426 2.410650 -0.343234 -0.114027 1.756437 0.032231 1.534191 -0.000364 27 H -5.301629 5.648887 9.185279 0.126191 1.281587 0.10528190E+02 0.10982411E+03 1.922996 1.876641 -0.989470 2.416549 0.997395 3.482885 9.792581 0.468082 1.254411 -0.718179 -0.001990 -0.020044 -0.027838 0.034361 -0.000505 -0.000053 0.008961 0.018245 -0.003254 -0.014552 0.004859 0.009693 1.925816 1.693488 0.164371 0.038837 1.924226 0.372378 2.159735 0.000121 28 H -5.614967 7.003028 9.918459 0.115696 1.050433 0.80744415E+01 0.79533669E+02 1.726335 1.672888 -0.782022 2.506148 0.998866 3.496618 9.838042 0.478426 1.299728 -0.705464 -0.012301 0.027920 -0.001596 0.030552 0.002773 0.001114 0.005045 0.002659 -0.029485 -0.011516 0.002735 0.008781 1.746157 1.847901 -0.418295 -0.114660 1.974897 0.005225 1.415675 0.000129 29 H -1.367725 4.591717 5.481662 0.126266 1.117257 0.87315522E+01 0.87258452E+02 1.775245 1.723981 -0.775362 2.519049 0.999179 3.383094 9.429113 0.480159 1.276453 -0.712285 0.010300 -0.025763 -0.020403 0.034440 -0.003197 0.003229 0.007066 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0.004529 38 C -7.307287 9.926668 4.051905 -0.164971 25.025419 0.37931933E+03 0.86763364E+04 7.469855 6.450935 -0.103706 1.963255 0.997557 29.019920 84.097790 0.650883 0.411407 -1.060352 -0.045316 -0.064193 -0.041384 0.088809 0.038941 0.012590 0.028278 0.015266 -0.009847 -0.044059 -0.010909 0.054969 8.109687 7.732078 1.940740 -0.474443 9.919227 -0.362770 6.677756 0.041725 39 C -1.703259 7.306036 9.346112 0.675242 20.783646 0.23437153E+03 0.48134171E+04 7.187079 5.601412 -0.386470 1.947403 0.998798 21.913423 62.711549 0.594068 0.502020 -0.996198 0.064398 0.025993 0.011961 0.070469 -0.017642 0.015891 0.068188 -0.069276 -0.115366 -0.082138 -0.008552 0.090690 8.257959 10.078723 1.669707 -1.376452 5.633832 -2.172334 9.061322 0.001619 40 C -3.188209 7.113312 9.093215 -0.179558 27.473581 0.38969458E+03 0.89670746E+04 7.970898 6.534402 -0.067150 1.971653 0.998261 29.194083 84.642212 0.647830 0.410883 -1.061508 -0.058362 -0.043770 0.062688 0.096186 0.017617 -0.042579 -0.020620 -0.037526 0.054531 -0.053611 -0.004702 0.058313 9.183426 12.511424 2.272361 -2.471602 7.091332 -1.020084 7.947524 0.012357 41 C 4.898293 -1.635237 10.855733 0.615906 21.308618 0.25777490E+03 0.54053566E+04 7.243653 5.842795 -0.370556 1.943331 0.998656 22.536873 64.536563 0.588153 0.496629 -1.001882 0.013920 -0.054466 0.010947 0.057273 -0.038830 -0.047614 0.045074 -0.092680 0.072007 -0.083096 -0.015085 0.098181 7.957752 9.149685 2.317678 0.919910 9.178859 -1.587881 5.544713 0.004529 42 C 5.160413 -0.426975 9.979465 -0.164938 25.024967 0.37931212E+03 0.86761689E+04 7.469910 6.450991 -0.104002 1.963175 0.997555 29.019867 84.098847 0.650860 0.411422 -1.060338 0.073781 0.046841 0.015761 0.088804 0.026582 0.019114 0.025479 0.025051 -0.089005 -0.044037 -0.010902 0.054939 8.109736 7.477665 1.661340 -0.259614 10.354284 -0.102586 6.497260 0.041727 43 C 1.789325 0.832911 2.675388 0.675235 20.783801 0.23437264E+03 0.48134392E+04 7.187058 5.601389 -0.386430 1.947412 0.998799 21.913482 62.711436 0.594076 0.502014 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0.86754592E+04 7.469546 6.450637 -0.104007 1.963174 0.997555 29.019462 84.096565 0.650901 0.411403 -1.060351 -0.036324 0.064303 -0.049340 0.088819 -0.023916 0.008091 -0.031396 -0.053092 0.046312 -0.043756 -0.010843 0.054600 8.109342 7.878200 -0.651266 1.910534 6.698871 -0.641528 9.750957 0.041726 47 C -5.048941 -1.849652 9.325038 0.675301 20.783659 0.23437022E+03 0.48133584E+04 7.186867 5.601239 -0.386154 1.947486 0.998798 21.913282 62.709871 0.594105 0.501992 -0.996217 -0.006441 -0.036831 0.059774 0.070505 -0.056064 -0.002952 -0.040716 0.057965 -0.149129 -0.081943 -0.008698 0.090640 8.257715 5.207147 1.519695 -0.299802 7.729933 1.109065 11.836066 0.001619 48 C -4.539547 -1.091886 8.111574 -0.179594 27.474016 0.38970361E+03 0.89672786E+04 7.970795 6.534347 -0.067098 1.971662 0.998262 29.193711 84.639393 0.647856 0.410867 -1.061525 -0.012128 -0.031481 -0.090062 0.096173 -0.010451 0.023421 0.042733 0.005578 0.090870 -0.053885 -0.004714 0.058599 9.183286 6.378577 0.120644 -0.911032 6.837813 0.109783 14.333469 0.012354 49 C -2.579767 -3.908151 10.406507 0.615954 21.307602 0.25775820E+03 0.54049288E+04 7.243487 5.842648 -0.370476 1.943369 0.998657 22.536210 64.534587 0.588153 0.496636 -1.001877 -0.054780 -0.005477 -0.015740 0.057259 -0.063070 -0.008735 0.048454 0.050737 -0.127524 -0.083323 -0.014851 0.098174 7.957577 7.284149 1.198397 1.939311 6.364987 -1.961244 10.223594 0.004529 50 C 4.535449 1.050039 0.370473 -0.164929 25.025437 0.37931810E+03 0.86763639E+04 7.470041 6.451058 -0.104079 1.963139 0.997555 29.020515 84.101773 0.650852 0.411424 -1.060334 0.007832 -0.046946 0.074983 0.088812 -0.014722 -0.000173 -0.045804 -0.013888 0.041612 -0.043773 -0.010827 0.054601 8.109903 8.396441 -0.818788 1.972061 6.711126 -0.812151 9.222141 0.041729 51 C 7.200351 8.729983 0.837445 0.675262 20.784132 0.23437806E+03 0.48135744E+04 7.187068 5.601399 -0.386165 1.947479 0.998798 21.913707 62.712075 0.594084 0.502004 -0.996208 -0.028254 0.057905 -0.028573 0.070482 -0.010926 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0.615956 21.307491 0.25775664E+03 0.54048871E+04 7.243462 5.842629 -0.370486 1.943368 0.998657 22.536117 64.534241 0.588154 0.496636 -1.001877 -0.054780 -0.012582 -0.010929 0.057259 0.015315 -0.061797 0.021850 0.117248 0.072015 -0.083322 -0.014845 0.098167 7.957548 7.284130 1.355522 1.832926 11.043901 -0.089654 5.544613 0.004526 58 C 5.094818 7.804631 3.885525 -0.164932 25.025501 0.37931944E+03 0.86764065E+04 7.470069 6.451082 -0.104084 1.963136 0.997555 29.020587 84.102176 0.650849 0.411426 -1.060332 0.007831 0.087054 -0.015740 0.088811 0.005308 -0.013731 -0.028387 -0.057427 -0.089005 -0.043771 -0.010829 0.054600 8.109933 8.396481 2.135105 -0.027813 9.435929 0.277763 6.497390 0.041728 59 C 0.479451 9.822746 0.097610 0.675261 20.784083 0.23437741E+03 0.48135584E+04 7.187063 5.601395 -0.386171 1.947478 0.998798 21.913682 62.712020 0.594084 0.502005 -0.996207 -0.028255 -0.048033 0.043151 0.070481 -0.014747 -0.017667 0.034988 -0.151487 0.012964 -0.081930 -0.008739 0.090669 8.257944 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-0.145476 7.123845 0.022197 101 O 5.214979 9.109230 3.359764 -0.217353 32.633894 0.49498415E+03 0.11695433E+05 8.317336 7.004872 -0.185751 2.019229 0.999033 24.678423 65.027814 0.697334 0.371741 -1.125281 0.117659 -0.071693 0.179255 0.226088 0.107176 0.042716 -0.006714 -0.158394 -0.220500 -0.127963 -0.042787 0.170750 9.312015 8.387145 4.251184 0.499374 13.348869 -0.073804 6.200031 0.027637 102 O -3.769112 6.392575 10.151391 -0.244270 34.364659 0.43174720E+03 0.98290755E+04 8.528589 6.416822 0.299495 2.167248 0.999056 24.436713 62.589643 0.752283 0.357636 -1.139625 -0.132167 0.080551 -0.201380 0.253989 0.092780 -0.064221 -0.068114 0.172861 -0.106271 -0.129369 -0.050342 0.179711 10.603012 16.220006 4.571788 -4.296398 7.054651 -2.934097 8.534379 0.000750 103 O -7.177006 0.277818 10.505226 -0.217369 32.634339 0.49499412E+03 0.11695727E+05 8.317425 7.004950 -0.185730 2.019233 0.999034 24.678598 65.028418 0.697329 0.371742 -1.125281 -0.117661 0.071695 -0.179251 0.226086 0.126727 0.025646 -0.034720 -0.082553 -0.220487 -0.127956 -0.042786 0.170741 9.312121 8.842496 4.486031 0.294538 12.893788 -0.410000 6.200079 0.027636 104 O 1.807085 2.994474 3.713599 -0.244242 34.364349 0.43174193E+03 0.98289352E+04 8.528577 6.416825 0.299527 2.167255 0.999056 24.436526 62.589300 0.752275 0.357641 -1.139620 0.132184 -0.080563 0.201394 0.254012 -0.016576 0.031209 0.088454 -0.251147 -0.106233 -0.129381 -0.050319 0.179701 10.602972 5.255407 -1.083392 0.638251 18.019136 5.163312 8.534373 0.000751 105 O -0.456106 5.554863 6.932495 -0.217368 32.634315 0.49499331E+03 0.11695703E+05 8.317423 7.004945 -0.185730 2.019234 0.999034 24.678584 65.028378 0.697329 0.371742 -1.125280 -0.117659 -0.193057 -0.000007 0.226086 -0.023254 0.127187 -0.077390 0.024124 0.099541 -0.127955 -0.042786 0.170741 9.312119 8.842496 -1.392603 4.274566 7.406103 -2.605076 11.687760 0.027636 106 O 8.527985 -1.759945 6.932495 -0.244241 34.364306 0.43174156E+03 0.98289246E+04 8.528571 6.416822 0.299525 2.167255 0.999057 24.436505 62.589237 0.752275 0.357641 -1.139620 0.132184 0.216909 -0.000005 0.254012 0.035132 -0.003799 0.002436 -0.036102 0.538903 -0.129381 -0.050319 0.179700 10.602962 5.255403 0.994961 -0.768869 6.281709 0.468332 20.271775 0.000750 107 O 4.655610 0.077366 1.386499 -0.217353 32.633927 0.49498451E+03 0.11695444E+05 8.317341 7.004875 -0.185752 2.019229 0.999033 24.678437 65.027858 0.697334 0.371741 -1.125281 0.117660 0.193059 0.000008 0.226088 -0.000144 0.115375 -0.070190 0.000290 0.255559 -0.127963 -0.042788 0.170750 9.312022 8.387158 -1.115200 4.132595 7.236985 -2.518566 12.311923 0.027637 108 O -4.328481 7.392174 1.386499 -0.244268 34.364639 0.43174678E+03 0.98290636E+04 8.528586 6.416819 0.299495 2.167248 0.999056 24.436702 62.589609 0.752283 0.357636 -1.139625 -0.132167 -0.216893 -0.000002 0.253989 -0.094085 0.062292 -0.037842 0.097186 -0.333302 -0.129368 -0.050342 0.179710 10.603010 16.220001 -5.687032 2.649142 10.353798 -1.614436 5.235230 0.000750 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.572802 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= 61563 The rms potential error without charges in kcal/mol is= 3.90063 The rms potential error with partial charges in kcal/mol is= 0.39815 The RRMSE value at monopole order= 0.10207 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41150 The RRMSE value at monopole order with cloud penetration is= 0.10550 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56069 The RRMSE value at dipole order= 0.14374 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54986 The RRMSE value at dipole order with cloud penetration= 0.14097 ****************************************************** 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.