244 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.079400 0.000000 0.000000 }, { -3.222547 16.288482 0.000000 }, { 0.000000 0.000000 26.800300 }] Eu 3.852396 12.585459 6.852033 1.348070 Eu 5.044157 3.703023 20.252183 1.348071 Eu 1.004457 3.703023 19.948267 1.348085 Eu -0.187304 12.585459 6.548117 1.348070 H 2.966594 11.141322 2.358426 0.087927 H 2.519645 13.433111 2.130624 0.119424 H 0.977930 13.139918 2.093103 0.110436 H 2.824588 12.336896 0.104521 0.094454 H 1.706689 13.421709 26.709179 0.107998 H 0.430603 9.662328 0.332324 0.103693 H 1.985358 9.869191 0.391284 0.089587 H 0.162013 10.750398 2.369147 0.114253 H 1.211522 9.598802 2.567469 0.111034 H -0.894044 8.325043 24.841198 0.106714 H 5.825582 8.018820 24.114910 0.097504 H 0.296761 7.292353 23.155459 0.111764 H -0.793558 6.285725 23.667345 0.116822 H -0.169664 8.575886 20.955155 0.108566 H -1.528449 8.305497 20.218146 0.119460 H 5.355112 9.294208 21.954806 0.101347 H -1.629275 10.313867 21.475080 0.107118 H 5.914722 6.776009 21.844925 0.100857 H 0.728962 13.781685 20.931034 0.093051 H -0.663342 13.100826 21.177597 0.107004 H -0.886629 15.148288 20.014464 0.108693 H -1.705881 15.148288 21.351799 0.109195 H 2.490589 0.058639 23.396662 0.113363 H 3.873870 0.785105 23.251940 0.116170 H 0.897373 14.988661 24.313232 0.108131 H 1.743809 15.055444 22.994657 0.093241 H 4.036524 0.097731 21.014115 0.091601 H 5.929959 5.147160 15.758576 0.087923 H 6.376908 2.855371 15.530774 0.119421 H -0.160777 3.148564 15.493253 0.110443 H 6.071965 3.951586 13.504671 0.094450 H 7.189864 2.866773 13.309029 0.108003 H 0.386550 6.626154 13.732474 0.103702 H -1.168205 6.419291 13.791434 0.089589 H 0.655140 5.538084 15.769297 0.114259 H -0.394369 6.689680 15.967619 0.111040 H 1.711197 7.963439 11.441048 0.106708 H 3.070971 8.269662 10.714760 0.097497 H 0.520392 8.996129 9.755309 0.111762 H 1.610711 10.002757 10.267195 0.116817 H 0.986817 7.712596 7.555005 0.108566 H 2.345602 7.982985 6.817996 0.119455 H 3.541441 6.994274 8.554656 0.101333 H 2.446428 5.974615 8.074930 0.107117 H 2.981831 9.512473 8.444775 0.100857 H 0.088191 2.506797 7.530884 0.093053 H 1.480495 3.187656 7.777447 0.107008 H 1.703782 1.140194 6.614314 0.108690 H 2.523034 1.140194 7.951649 0.109193 H -1.673436 16.229843 9.996512 0.113356 H -3.056717 15.503377 9.851790 0.116169 H -0.080220 1.299821 10.913082 0.108129 H 7.152744 1.233038 9.594507 0.093242 H -3.219371 16.190751 7.613965 0.091599 H 1.890259 5.147160 24.441874 0.087919 H 2.337208 2.855371 24.669676 0.119431 H 3.878923 3.148564 24.707197 0.110445 H 2.032265 3.951586 26.695779 0.094452 H 3.150164 2.866773 0.091121 0.108005 H 4.426250 6.626154 26.467976 0.103701 H 2.871495 6.419291 26.409016 0.089592 H 4.694840 5.538084 24.431153 0.114256 H 3.645331 6.689680 24.232831 0.111036 H 5.750897 7.963439 1.959102 0.106709 H -0.968729 8.269662 2.685390 0.097498 H 4.560092 8.996129 3.644841 0.111765 H 5.650411 10.002757 3.132955 0.116820 H 5.026517 7.712596 5.845145 0.108567 H 6.385302 7.982985 6.582154 0.119454 H -0.498259 6.994274 4.845494 0.101342 H 6.486128 5.974615 5.325220 0.107120 H -1.057869 9.512473 4.955375 0.100862 H 4.127891 2.506797 5.869266 0.093053 H 5.520195 3.187656 5.622703 0.107007 H 5.743482 1.140194 6.785836 0.108690 H 6.562734 1.140194 5.448501 0.109191 H 2.366264 16.229843 3.403638 0.113355 H 0.982983 15.503377 3.548360 0.116169 H 3.959480 1.299821 2.487068 0.108127 H 3.113044 1.233038 3.805643 0.093236 H 0.820329 16.190751 5.786185 0.091599 H -1.073106 11.141322 11.041724 0.087925 H -1.520055 13.433111 11.269526 0.119429 H 5.017630 13.139918 11.307047 0.110441 H -1.215112 12.336896 13.295629 0.094445 H -2.333011 13.421709 13.491271 0.107996 H 4.470303 9.662328 13.067826 0.103692 H 6.025058 9.869191 13.008866 0.089583 H 4.201713 10.750398 11.031003 0.114254 H 5.251222 9.598802 10.832681 0.111028 H 3.145656 8.325043 15.359252 0.106716 H 1.785882 8.018820 16.085540 0.097507 H 4.336461 7.292353 17.044991 0.111764 H 3.246142 6.285725 16.533105 0.116819 H 3.870036 8.575886 19.245295 0.108568 H 2.511251 8.305497 19.982304 0.119462 H 1.315412 9.294208 18.245644 0.101350 H 2.410425 10.313867 18.725370 0.107121 H 1.875022 6.776009 18.355525 0.100857 H 4.768662 13.781685 19.269416 0.093049 H 3.376358 13.100826 19.022853 0.107003 H 3.153071 15.148288 20.185986 0.108690 H 2.333819 15.148288 18.848651 0.109194 H 6.530289 0.058639 16.803788 0.113362 H -0.165830 0.785105 16.948510 0.116170 H 4.937073 14.988661 15.887218 0.108130 H -2.295891 15.055444 17.205793 0.093237 H -0.003176 0.097731 19.186335 0.091600 C 2.066717 11.724449 4.100714 0.620297 C 2.081762 11.468720 2.600701 -0.114253 C 1.849335 12.786458 1.857261 -0.222393 C 1.922262 12.589368 0.356176 -0.085782 C 1.131106 10.266630 0.622035 -0.089354 C 1.051384 10.449061 2.127408 -0.228031 C 0.456904 11.595770 25.469397 0.476840 C 0.059067 12.724562 23.566576 0.477295 C -0.628562 10.597286 23.771866 0.472151 C -1.319071 8.235456 23.972868 -0.088693 C -0.657672 7.126211 23.200484 -0.214116 C -1.104898 8.357620 21.088620 -0.221118 C -1.768888 9.455464 21.906833 -0.090692 C 2.459331 1.360088 21.022155 0.615522 C -1.215215 7.012192 21.784088 -0.115120 C -0.111571 13.864756 21.408080 -0.087703 C -0.809557 15.138515 20.981687 -0.222805 C 3.353609 0.021175 22.956065 -0.219679 C 0.840201 15.040784 23.347081 -0.083564 C 3.152151 0.096102 21.434880 -0.114893 C -0.502580 5.925750 21.036627 0.629958 C 6.829836 4.564033 17.500864 0.620261 C 6.814791 4.819762 16.000851 -0.114236 C 7.047218 3.502024 15.257411 -0.222398 C 6.974291 3.699114 13.756326 -0.085777 C -0.313953 6.021852 14.022185 -0.089352 C -0.234231 5.839421 15.527558 -0.228031 C 0.360249 4.692712 12.069247 0.476852 C 0.758086 3.563920 10.166426 0.477299 C 1.445715 5.691196 10.371716 0.472162 C 2.136224 8.053026 10.572718 -0.088678 C 1.474825 9.162271 9.800334 -0.214115 C 1.922051 7.930862 7.688470 -0.221120 C 2.586041 6.833018 8.506683 -0.090680 C -1.642178 14.928394 7.622005 0.615520 C 2.032368 9.276290 8.383938 -0.115119 C 0.928724 2.423726 8.007930 -0.087706 C 1.626710 1.149967 7.581537 -0.222803 C 0.686091 -0.021175 9.555915 -0.219676 C -0.023048 1.247698 9.946931 -0.083565 C -2.334998 16.192380 8.034730 -0.114897 C 1.319733 10.362732 7.636477 0.629953 C 2.790136 4.564033 22.699586 0.620252 C 2.775091 4.819762 24.199599 -0.114228 C 3.007518 3.502024 24.943039 -0.222403 C 2.934591 3.699114 26.444124 -0.085783 C 3.725747 6.021852 26.178265 -0.089357 C 3.805469 5.839421 24.672892 -0.228032 C 4.399949 4.692712 1.330903 0.476841 C 4.797786 3.563920 3.233724 0.477289 C 5.485415 5.691196 3.028434 0.472151 C 6.175924 8.053026 2.827432 -0.088689 C 5.514525 9.162271 3.599816 -0.214117 C 5.961751 7.930862 5.711680 -0.221117 C 6.625741 6.833018 4.893467 -0.090693 C 2.397522 14.928394 5.778145 0.615517 C 6.072068 9.276290 5.016212 -0.115123 C 4.968424 2.423726 5.392220 -0.087705 C 5.666410 1.149967 5.818613 -0.222803 C 4.725791 -0.021175 3.844235 -0.219676 C 4.016652 1.247698 3.453219 -0.083565 C 1.704702 16.192380 5.365420 -0.114895 C 5.359433 10.362732 5.763673 0.629951 C -1.972983 11.724449 9.299436 0.620278 C -1.957938 11.468720 10.799449 -0.114244 C -2.190365 12.786458 11.542889 -0.222399 C -2.117438 12.589368 13.043974 -0.085780 C 5.170806 10.266630 12.778115 -0.089355 C 5.091084 10.449061 11.272742 -0.228026 C 4.496604 11.595770 14.731053 0.476835 C 4.098767 12.724562 16.633874 0.477289 C 3.411138 10.597286 16.428584 0.472151 C 2.720629 8.235456 16.227582 -0.088695 C 3.382028 7.126211 16.999966 -0.214117 C 2.934802 8.357620 19.111830 -0.221121 C 2.270812 9.455464 18.293617 -0.090698 C 6.499031 1.360088 19.178295 0.615515 C 2.824485 7.012192 18.416362 -0.115122 C 3.928129 13.864756 18.792370 -0.087704 C 3.230143 15.138515 19.218763 -0.222804 C 7.393309 0.021175 17.244385 -0.219681 C 4.879901 15.040784 16.853369 -0.083563 C 7.191851 0.096102 18.765570 -0.114892 C 3.537120 5.925750 19.163823 0.629954 N 0.985755 11.548534 26.730887 -0.092395 N 0.597491 12.747366 24.794298 -0.544709 N -0.165187 10.493040 25.034428 -0.546475 N -0.549420 11.675584 22.985277 -0.544698 N 0.144060 13.863127 22.841360 -0.083258 N -1.215267 9.491298 23.247116 -0.051407 N -0.168602 4.739948 13.330737 -0.092412 N 0.219662 3.541116 11.394148 -0.544722 N 0.982340 5.795442 11.634278 -0.546497 N 1.366573 4.612898 9.585127 -0.544703 N 0.673093 2.425355 9.441210 -0.083255 N 2.032420 6.797184 9.846966 -0.051435 N 3.871098 4.739948 0.069413 -0.092397 N 4.259362 3.541116 2.006002 -0.544717 N 5.022040 5.795442 1.765872 -0.546482 N 5.406273 4.612898 3.815023 -0.544691 N 4.712793 2.425355 3.958940 -0.083249 N 6.072120 6.797184 3.553184 -0.051427 N 5.025455 11.548534 13.469563 -0.092391 N 4.637191 12.747366 15.406152 -0.544706 N 3.874513 10.493040 15.166022 -0.546477 N 3.490280 11.675584 17.215173 -0.544692 N 4.183760 13.863127 17.359090 -0.083257 N 2.824433 9.491298 16.953334 -0.051402 O 3.166054 12.105600 4.608312 -0.539416 O 1.218390 1.457819 21.119708 -0.544518 O 3.112538 2.338212 20.535462 -0.602545 O 7.051571 4.741903 21.010899 -0.625767 O 0.599466 6.125772 20.509734 -0.536331 O 0.985472 11.619389 4.718193 -0.579934 O 5.730499 4.182882 18.008462 -0.539234 O -0.401237 14.830663 7.719558 -0.544496 O -2.295385 13.950270 7.135312 -0.602517 O 1.844982 11.546579 7.610749 -0.625754 O 0.217687 10.162710 7.109584 -0.536296 O -0.168319 4.669093 18.118343 -0.579931 O 1.690799 4.182882 22.191988 -0.539253 O 3.638463 14.830663 5.680592 -0.544487 O 1.744315 13.950270 6.264838 -0.602520 O -2.194718 11.546579 5.789401 -0.625737 O 4.257387 10.162710 6.290566 -0.536284 O 3.871381 4.669093 22.082107 -0.579935 O -0.873646 12.105600 8.791838 -0.539355 O 5.258090 1.457819 19.080742 -0.544512 O 7.152238 2.338212 19.664988 -0.602555 O 3.011871 4.741903 19.189551 -0.625779 O 4.639166 6.125772 19.690716 -0.536333 O 5.025172 11.619389 8.681957 -0.579931 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 Eu 3.852396 12.585459 6.852033 1.348070 234.809205 0.59681769E+04 0.24371333E+06 26.486944 22.025326 0.459066 1.834046 0.999227 94.137807 254.999013 0.492078 0.304814 -1.275007 0.010162 -0.005683 -0.002419 0.011892 -0.005085 -0.109190 0.070452 -0.027351 0.280309 -0.126949 -0.044041 0.170990 32.752396 44.665533 -1.756257 9.987512 29.569896 -0.858809 24.021759 0.019192 2 Eu 5.044157 3.703023 20.252183 1.348071 234.804398 0.59680527E+04 0.24370690E+06 26.486580 22.025084 0.459023 1.834039 0.999227 94.137003 254.995810 0.492082 0.304813 -1.275008 -0.010173 0.005690 -0.002390 0.011899 -0.005089 0.109174 -0.070453 -0.027342 0.280293 -0.126932 -0.044046 0.170978 32.751836 44.664722 -1.756389 -9.987180 29.569530 0.858897 24.021258 0.019506 3 Eu 1.004457 3.703023 19.948267 1.348085 234.800753 0.59679301E+04 0.24370054E+06 26.486289 22.024835 0.459022 1.834043 0.999227 94.136220 254.992636 0.492085 0.304813 -1.275009 -0.010165 0.005686 0.002404 0.011893 -0.005081 -0.109154 0.070459 -0.027327 0.280297 -0.126918 -0.044048 0.170965 32.751482 44.664236 -1.756205 9.987114 29.569139 -0.858838 24.021072 0.019484 4 Eu -0.187304 12.585459 6.548117 1.348070 234.808013 0.59681427E+04 0.24371155E+06 26.486851 22.025259 0.459047 1.834042 0.999227 94.137550 254.997986 0.492079 0.304813 -1.275007 0.010177 -0.005683 0.002413 0.011903 -0.005087 0.109177 -0.070461 -0.027333 0.280317 -0.126936 -0.044052 0.170988 32.752272 44.665437 -1.756305 -9.987430 29.569782 0.858811 24.021596 0.019211 5 H 2.966594 11.141322 2.358426 0.087927 1.172675 0.95677079E+01 0.97661290E+02 1.797006 1.771682 -0.919972 2.421730 0.996856 3.699470 10.363561 0.487749 1.230254 -0.720090 0.028099 -0.009011 -0.009649 0.031046 -0.000718 -0.000283 -0.001327 0.002111 -0.022512 -0.007685 0.002655 0.005030 1.814651 2.170203 -0.295553 -0.013550 1.597189 0.038411 1.676562 0.000609 6 H 2.519645 13.433111 2.130624 0.119424 1.115233 0.85118672E+01 0.83416906E+02 1.676195 1.625973 -0.685611 2.546539 0.999665 3.262246 8.624727 0.536591 1.164751 -0.738443 0.023906 0.013665 0.008862 0.028927 0.006935 0.001618 -0.000826 0.003585 0.002314 -0.007863 0.000985 0.006879 1.695754 1.657015 0.357973 0.211763 1.833336 0.257402 1.596910 0.000327 7 H 0.977930 13.139918 2.093103 0.110436 1.182026 0.97339153E+01 0.98772160E+02 1.749688 1.745677 -0.790036 2.490329 0.998876 3.428606 9.262078 0.514147 1.174009 -0.736047 -0.024511 0.002047 0.003242 0.024809 -0.005166 -0.001142 -0.005009 0.005842 0.000047 -0.008739 0.002287 0.006452 1.739899 1.892690 -0.233199 -0.173431 1.680090 0.149105 1.646918 0.000082 8 H 2.824588 12.336896 0.104521 0.094454 1.173728 0.94148816E+01 0.94008839E+02 1.689147 1.674246 -0.688675 2.533819 0.999623 3.336331 8.716439 0.549411 1.116490 -0.751163 0.025833 -0.007255 -0.002942 0.026994 0.002642 0.000479 0.007614 0.001576 -0.007600 -0.008949 0.001227 0.007723 1.674892 2.067620 -0.156617 -0.162922 1.427467 0.031349 1.529588 0.001720 9 H 1.706689 13.421709 26.709179 0.107998 1.182538 0.88608513E+01 0.87349920E+02 1.699257 1.621217 -0.988033 2.391339 0.998099 3.384995 8.854625 0.558574 1.112342 -0.750102 -0.009223 0.033422 -0.007426 0.035457 0.003944 -0.001084 0.001449 -0.019896 -0.049092 -0.016533 -0.002392 0.018926 1.720398 1.370878 -0.131966 0.188438 1.961343 -0.362196 1.828972 0.000075 10 H 0.430603 9.662328 0.332324 0.103693 1.171607 0.88982730E+01 0.88675449E+02 1.749737 1.672195 -1.004675 2.380552 0.997688 3.553854 9.650714 0.521566 1.178418 -0.732154 -0.028215 -0.020105 -0.002576 0.034742 0.006675 -0.003463 -0.004792 -0.009025 -0.043005 -0.015497 -0.000847 0.016344 1.776228 1.828987 0.395558 0.246665 1.726546 0.145715 1.773152 0.000179 11 H 1.985358 9.869191 0.391284 0.089587 1.137745 0.90073855E+01 0.89440788E+02 1.684919 1.660356 -0.688481 2.528491 0.999624 3.404841 9.031411 0.537445 1.147717 -0.741912 0.025271 -0.009271 -0.002373 0.027022 -0.003178 -0.004208 -0.006010 0.001350 0.003876 -0.009074 0.002566 0.006508 1.687962 1.975949 -0.328726 -0.125091 1.572285 0.088893 1.515651 0.001373 12 H 0.162013 10.750398 2.369147 0.114253 1.126803 0.91006891E+01 0.92185609E+02 1.790145 1.762305 -0.934269 2.428172 0.996854 3.610432 10.236479 0.472496 1.279733 -0.709575 -0.023254 0.013492 0.005457 0.027433 -0.000430 -0.000837 0.002084 0.015114 -0.016360 -0.007256 -0.003091 0.010347 1.809068 2.190135 -0.030644 -0.287688 1.536287 0.036526 1.700781 0.000096 13 H 1.211522 9.598802 2.567469 0.111034 1.101841 0.84928261E+01 0.83508540E+02 1.684561 1.641628 -0.651103 2.553220 0.999731 3.343699 8.968282 0.523479 1.189949 -0.731645 0.010476 -0.019342 0.014673 0.026441 -0.003978 0.004479 -0.003027 -0.008005 0.012698 -0.008562 -0.000138 0.008700 1.699921 1.481293 -0.032357 0.037578 1.947415 -0.345791 1.671057 0.000182 14 H -0.894044 8.325043 24.841198 0.106714 1.170654 0.87933671E+01 0.87148067E+02 1.733918 1.650518 -0.993928 2.383559 0.998188 3.487305 9.365580 0.531970 1.161761 -0.736640 0.018833 -0.004268 0.028121 0.034113 -0.006743 0.003741 -0.013583 -0.002458 0.021732 -0.013561 -0.005340 0.018901 1.769410 1.543721 0.129247 0.318192 1.571316 0.187602 2.193193 0.000075 15 H 5.825582 8.018820 24.114910 0.097504 1.091013 0.82036543E+01 0.80268372E+02 1.693750 1.625212 -0.715653 2.524818 0.999318 3.432983 9.297658 0.518471 1.207381 -0.726276 -0.026898 -0.011654 0.002430 0.029415 -0.001500 -0.004413 -0.003672 0.002994 -0.014006 -0.008272 0.002563 0.005709 1.738350 2.230576 0.355260 -0.222379 1.529887 -0.074256 1.454588 0.002940 16 H 0.296761 7.292353 23.155459 0.111764 1.069137 0.85075858E+01 0.84333991E+02 1.701106 1.683613 -0.727558 2.525161 0.999333 3.437290 9.491429 0.494539 1.249423 -0.717259 0.025470 0.007161 -0.006780 0.027312 0.000898 0.000102 0.003146 0.013069 -0.008502 -0.007353 -0.000670 0.008023 1.709532 2.197808 -0.010681 -0.005737 1.463650 0.028562 1.467137 0.000233 17 H -0.793558 6.285725 23.667345 0.116822 1.102583 0.86226428E+01 0.85539204E+02 1.721277 1.684025 -0.685845 2.545198 0.999626 3.384278 9.269462 0.500603 1.233355 -0.721459 -0.007939 -0.025791 0.008183 0.028199 0.001520 -0.002903 -0.001199 -0.016526 0.005339 -0.009958 0.002071 0.007887 1.728685 1.526957 0.062879 -0.079168 2.030379 -0.305403 1.628719 0.000672 18 H -0.169664 8.575886 20.955155 0.108566 1.055723 0.83132145E+01 0.82058735E+02 1.684949 1.660647 -0.866202 2.451372 0.998309 3.541654 9.808128 0.498808 1.243990 -0.716936 0.025496 0.003525 0.000755 0.025749 0.006104 -0.002240 -0.002240 0.005299 -0.014965 -0.005872 -0.003928 0.009800 1.696149 2.127155 0.119074 -0.205106 1.484759 0.004552 1.476533 0.000305 19 H -1.528449 8.305497 20.218146 0.119460 1.109949 0.84598255E+01 0.83404888E+02 1.713405 1.653918 -0.854236 2.465601 0.998268 3.392865 9.220751 0.512363 1.212545 -0.725578 -0.013770 -0.007720 -0.022532 0.027512 -0.004484 0.002704 0.002449 -0.010314 0.016458 -0.010311 0.003466 0.006844 1.747697 1.668295 0.041441 0.394321 1.436306 0.111604 2.138490 0.000674 20 H 5.355112 9.294208 21.954806 0.101347 1.120096 0.86107114E+01 0.84463575E+02 1.668096 1.624549 -0.637339 2.560639 0.999894 3.280652 8.621944 0.543273 1.149364 -0.742358 -0.028159 -0.010089 -0.002763 0.030039 0.001555 0.000303 0.002282 0.011954 0.005485 -0.007616 0.002244 0.005373 1.689065 2.214901 0.152037 0.080917 1.432456 0.021664 1.419839 0.003138 21 H -1.629275 10.313867 21.475080 0.107118 1.176670 0.88312019E+01 0.87295861E+02 1.714037 1.633848 -1.018375 2.373475 0.997949 3.450591 9.144591 0.546635 1.133534 -0.743911 0.008139 0.024587 -0.021734 0.033810 -0.003570 0.000433 -0.011359 -0.000095 0.043488 -0.013616 -0.005862 0.019478 1.740172 1.402275 0.140636 0.028950 2.249247 -0.233278 1.568993 0.000184 22 H 5.914722 6.776009 21.844925 0.100857 1.096741 0.86510109E+01 0.87460898E+02 1.817636 1.761882 -1.174827 2.306429 0.993229 3.900841 11.443287 0.450237 1.345607 -0.693248 -0.035448 -0.007470 0.000263 0.036227 0.001569 0.000829 -0.000840 0.006725 -0.010785 -0.004094 -0.001458 0.005552 1.876137 2.340979 0.277556 0.016561 1.658863 0.062393 1.628570 0.000581 23 H 0.728962 13.781685 20.931034 0.093051 1.041320 0.79066482E+01 0.76466445E+02 1.626295 1.584271 -0.612468 2.568587 0.999883 3.364996 8.989000 0.532022 1.190413 -0.730623 0.024888 0.001533 -0.015989 0.029621 -0.005399 -0.000836 -0.000867 0.012608 0.013931 -0.010702 0.004559 0.006142 1.642541 1.941399 -0.026961 -0.412299 1.393216 -0.011926 1.593010 0.001201 24 H -0.663342 13.100826 21.177597 0.107004 1.204982 0.90935198E+01 0.90672862E+02 1.750492 1.664858 -1.066103 2.353343 0.997427 3.500668 9.359353 0.537411 1.143020 -0.741349 -0.023544 -0.020711 -0.010553 0.033085 0.004891 0.007217 0.010561 0.009820 0.023014 -0.014034 -0.003379 0.017413 1.785989 1.639855 0.377739 0.134116 2.196637 0.018425 1.521473 0.000076 25 H -0.886629 15.148288 20.014464 0.108693 1.074718 0.82303819E+01 0.80740789E+02 1.690341 1.641678 -0.665710 2.548143 0.999612 3.411210 9.305401 0.508447 1.227969 -0.721911 0.005112 0.004337 -0.024874 0.025761 -0.001157 -0.001513 -0.002671 -0.012856 0.017067 -0.009582 0.002053 0.007529 1.707348 1.513308 -0.017728 0.211283 1.443559 -0.046564 2.165176 0.000086 26 H -1.705881 15.148288 21.351799 0.109195 1.226243 0.10173975E+02 0.10525369E+03 1.848505 1.828042 -0.934466 2.421406 0.997426 3.610414 10.118202 0.480670 1.231722 -0.721267 -0.022479 0.001144 0.016330 0.027808 0.005253 -0.004617 -0.001200 0.010341 -0.017384 -0.007234 -0.004321 0.011555 1.849755 2.301279 -0.035093 -0.077793 1.648945 -0.027639 1.599040 0.000345 27 H 2.490589 0.058639 23.396662 0.113363 1.206580 0.10026395E+02 0.10229967E+03 1.766010 1.766742 -0.781392 2.497368 0.999075 3.393957 9.136316 0.514214 1.167435 -0.738494 -0.024188 -0.003837 0.008382 0.025885 -0.000845 -0.003397 -0.003736 0.007452 0.012297 -0.007449 0.000396 0.007053 1.743293 1.949159 -0.096970 -0.256527 1.623852 0.048644 1.656868 0.000185 28 H 3.873870 0.785105 23.251940 0.116170 1.042726 0.76912830E+01 0.73524135E+02 1.601158 1.542670 -0.611040 2.577250 0.999956 3.215333 8.408844 0.552200 1.160321 -0.738792 0.016243 0.019562 0.003421 0.025655 0.003423 0.004167 -0.003505 -0.003501 -0.007498 -0.007956 0.002699 0.005258 1.638002 1.432919 0.293629 0.112375 2.076204 0.238446 1.404882 0.000123 29 H 0.897373 14.988661 24.313232 0.108131 1.182988 0.88231128E+01 0.86799599E+02 1.692822 1.611823 -0.991460 2.389348 0.998056 3.375506 8.792414 0.563853 1.104191 -0.752223 -0.002812 0.006056 0.034774 0.035409 0.005948 0.002183 0.015001 0.001740 0.023134 -0.015895 -0.003054 0.018949 1.717012 1.303836 -0.007956 0.078432 1.594614 -0.199920 2.252586 0.000038 30 H 1.743809 15.055444 22.994657 0.093241 1.171963 0.92677354E+01 0.92360809E+02 1.700635 1.670522 -0.689426 2.533137 0.999658 3.350733 8.803060 0.544290 1.129177 -0.747545 0.023784 0.004022 -0.011864 0.026882 0.001703 -0.002389 0.004747 -0.003231 -0.020454 -0.009211 0.002372 0.006839 1.701620 2.086599 0.055628 -0.289738 1.463005 -0.061667 1.555258 0.001186 31 H 4.036524 0.097731 21.014115 0.091601 1.077224 0.84998056E+01 0.85333018E+02 1.777263 1.730429 -1.152278 2.316700 0.993913 3.875338 11.233356 0.461815 1.321083 -0.698248 0.028372 0.000101 -0.015306 0.032238 0.004761 0.000974 0.002019 0.006084 -0.000450 -0.005887 -0.000370 0.006256 1.817337 2.145795 0.022891 -0.398807 1.639940 -0.085486 1.666278 0.000939 32 H 5.929959 5.147160 15.758576 0.087923 1.172625 0.95671701E+01 0.97654333E+02 1.796953 1.771631 -0.919872 2.421778 0.996857 3.699366 10.363159 0.487757 1.230253 -0.720091 -0.028100 0.009012 -0.009653 0.031048 -0.000716 0.000282 0.001325 0.002113 -0.022511 -0.007684 0.002655 0.005029 1.814597 2.170137 -0.295541 0.013550 1.597142 -0.038409 1.676512 0.000622 33 H 6.376908 2.855371 15.530774 0.119421 1.115189 0.85114199E+01 0.83411258E+02 1.676138 1.625920 -0.685571 2.546559 0.999666 3.262175 8.624417 0.536606 1.164737 -0.738447 -0.023907 -0.013667 0.008859 0.028928 0.006935 -0.001620 0.000827 0.003588 0.002311 -0.007864 0.000984 0.006879 1.695695 1.656958 0.357953 -0.211753 1.833268 -0.257390 1.596859 0.000328 34 H -0.160777 3.148564 15.493253 0.110443 1.182004 0.97336549E+01 0.98768719E+02 1.749654 1.745643 -0.790039 2.490329 0.998876 3.428570 9.261901 0.514158 1.173994 -0.736050 0.024512 -0.002048 0.003238 0.024809 -0.005166 0.001142 0.005010 0.005842 0.000043 -0.008740 0.002286 0.006454 1.739865 1.892649 -0.233192 0.173429 1.680056 -0.149103 1.646890 0.000081 35 H 6.071965 3.951586 13.504671 0.094450 1.173790 0.94156020E+01 0.94018504E+02 1.689264 1.674358 -0.688662 2.533827 0.999623 3.336425 8.717003 0.549365 1.116554 -0.751147 -0.025832 0.007256 -0.002945 0.026993 0.002641 -0.000480 -0.007616 0.001575 -0.007599 -0.008950 0.001226 0.007724 1.675008 2.067784 -0.156633 0.162937 1.427554 -0.031353 1.529687 0.001621 36 H 7.189864 2.866773 13.309029 0.108003 1.182551 0.88610027E+01 0.87352123E+02 1.699299 1.621254 -0.988043 2.391337 0.998099 3.385023 8.854846 0.558554 1.112374 -0.750094 0.009222 -0.033421 -0.007428 0.035457 0.003944 0.001084 -0.001449 -0.019898 -0.049091 -0.016533 -0.002393 0.018926 1.720440 1.370909 -0.131974 -0.188447 1.961396 0.362207 1.829016 0.000006 37 H 0.386550 6.626154 13.732474 0.103702 1.171593 0.88981464E+01 0.88673926E+02 1.749726 1.672186 -1.004686 2.380550 0.997688 3.553834 9.650665 0.521565 1.178422 -0.732152 0.028215 0.020106 -0.002579 0.034741 0.006675 0.003464 0.004791 -0.009027 -0.043006 -0.015497 -0.000848 0.016345 1.776217 1.828976 0.395554 -0.246661 1.726535 -0.145712 1.773140 0.000157 38 H -1.168205 6.419291 13.791434 0.089589 1.137735 0.90072964E+01 0.89439854E+02 1.684922 1.660360 -0.688463 2.528503 0.999624 3.404836 9.031452 0.537438 1.147734 -0.741908 -0.025270 0.009271 -0.002377 0.027022 -0.003178 0.004209 0.006009 0.001350 0.003878 -0.009074 0.002565 0.006508 1.687965 1.975954 -0.328728 0.125089 1.572289 -0.088891 1.515653 0.001337 39 H 0.655140 5.538084 15.769297 0.114259 1.126770 0.91003407E+01 0.92181188E+02 1.790110 1.762272 -0.934221 2.428198 0.996855 3.610368 10.236244 0.472500 1.279734 -0.709575 0.023255 -0.013492 0.005456 0.027433 -0.000430 0.000837 -0.002085 0.015113 -0.016356 -0.007256 -0.003090 0.010347 1.809032 2.190085 -0.030645 0.287680 1.536259 -0.036525 1.700752 0.000105 40 H -0.394369 6.689680 15.967619 0.111040 1.101831 0.84927169E+01 0.83507172E+02 1.684548 1.641615 -0.651092 2.553226 0.999731 3.343676 8.968196 0.523482 1.189946 -0.731646 -0.010476 0.019344 0.014671 0.026442 -0.003978 -0.004478 0.003027 -0.008007 0.012695 -0.008562 -0.000137 0.008699 1.699908 1.481281 -0.032357 -0.037578 1.947397 0.345789 1.671047 0.000211 41 H 1.711197 7.963439 11.441048 0.106708 1.170708 0.87938841E+01 0.87154474E+02 1.733967 1.650563 -0.993957 2.383536 0.998188 3.487414 9.365942 0.531964 1.161755 -0.736641 -0.018834 0.004266 0.028118 0.034110 -0.006743 -0.003742 0.013584 -0.002460 0.021727 -0.013561 -0.005340 0.018902 1.769460 1.543763 0.129254 -0.318205 1.571361 -0.187609 2.193255 0.000033 42 H 3.070971 8.269662 10.714760 0.097497 1.091070 0.82042021E+01 0.80275166E+02 1.693812 1.625268 -0.715649 2.524808 0.999318 3.433117 9.298139 0.518461 1.207383 -0.726275 0.026897 0.011652 0.002426 0.029413 -0.001500 0.004412 0.003672 0.002994 -0.014007 -0.008272 0.002563 0.005709 1.738416 2.230669 0.355284 0.222391 1.529944 0.074262 1.454635 0.002869 43 H 0.520392 8.996129 9.755309 0.111762 1.069149 0.85077168E+01 0.84335667E+02 1.701120 1.683628 -0.727564 2.525154 0.999333 3.437333 9.491588 0.494535 1.249426 -0.717258 -0.025468 -0.007163 -0.006779 0.027311 0.000898 -0.000103 -0.003146 0.013070 -0.008499 -0.007353 -0.000670 0.008023 1.709547 2.197829 -0.010683 0.005739 1.463663 -0.028562 1.467148 0.000171 44 H 1.610711 10.002757 10.267195 0.116817 1.102621 0.86230307E+01 0.85544039E+02 1.721315 1.684061 -0.685841 2.545192 0.999626 3.384362 9.269754 0.500598 1.233353 -0.721459 0.007940 0.025789 0.008184 0.028197 0.001521 0.002903 0.001199 -0.016524 0.005342 -0.009957 0.002071 0.007886 1.728724 1.526989 0.062881 0.079170 2.030432 0.305412 1.628752 0.000595 45 H 0.986817 7.712596 7.555005 0.108566 1.055736 0.83133588E+01 0.82060548E+02 1.684963 1.660661 -0.866216 2.451361 0.998308 3.541699 9.808288 0.498806 1.243990 -0.716936 -0.025494 -0.003527 0.000757 0.025748 0.006104 0.002240 0.002240 0.005299 -0.014967 -0.005872 -0.003928 0.009800 1.696163 2.127175 0.119073 0.205109 1.484770 -0.004553 1.476545 0.000257 46 H 2.345602 7.982985 6.817996 0.119455 1.109976 0.84600786E+01 0.83407913E+02 1.713420 1.653933 -0.854220 2.465598 0.998268 3.392923 9.220904 0.512366 1.212531 -0.725581 0.013771 0.007718 -0.022530 0.027510 -0.004484 -0.002704 -0.002449 -0.010314 0.016458 -0.010311 0.003466 0.006845 1.747713 1.668309 0.041442 -0.394325 1.436319 -0.111608 2.138511 0.000616 47 H 3.541441 6.994274 8.554656 0.101333 1.120201 0.86117924E+01 0.84477271E+02 1.668234 1.624678 -0.637338 2.560627 0.999894 3.280861 8.622798 0.543235 1.149402 -0.742348 0.028155 0.010090 -0.002759 0.030036 0.001556 -0.000302 -0.002282 0.011953 0.005492 -0.007617 0.002246 0.005371 1.689209 2.215113 0.152059 -0.080932 1.432566 -0.021669 1.419947 0.003022 48 H 2.446428 5.974615 8.074930 0.107117 1.176728 0.88317819E+01 0.87303263E+02 1.714109 1.633912 -1.018385 2.373462 0.997949 3.450721 9.145103 0.546617 1.133550 -0.743906 -0.008140 -0.024586 -0.021730 0.033808 -0.003570 -0.000434 0.011359 -0.000096 0.043492 -0.013616 -0.005863 0.019479 1.740245 1.402329 0.140649 -0.028952 2.249352 0.233289 1.569055 0.000122 49 H 2.981831 9.512473 8.444775 0.100857 1.096758 0.86511827E+01 0.87463053E+02 1.817650 1.761896 -1.174827 2.306424 0.993229 3.900884 11.443433 0.450236 1.345601 -0.693248 0.035446 0.007467 0.000265 0.036225 0.001568 -0.000829 0.000839 0.006724 -0.010784 -0.004093 -0.001458 0.005551 1.876153 2.340998 0.277560 -0.016562 1.658879 -0.062395 1.628581 0.000542 50 H 0.088191 2.506797 7.530884 0.093053 1.041315 0.79066243E+01 0.76466305E+02 1.626303 1.584279 -0.612462 2.568590 0.999883 3.365007 8.989092 0.532014 1.190430 -0.730619 -0.024888 -0.001533 -0.015989 0.029621 -0.005399 0.000836 0.000867 0.012608 0.013931 -0.010701 0.004559 0.006142 1.642550 1.941410 -0.026960 0.412302 1.393222 0.011927 1.593019 0.001148 51 H 1.480495 3.187656 7.777447 0.107008 1.204988 0.90935926E+01 0.90673903E+02 1.750508 1.664873 -1.066132 2.353329 0.997427 3.500691 9.359476 0.537405 1.143030 -0.741346 0.023544 0.020711 -0.010553 0.033085 0.004891 -0.007218 -0.010562 0.009821 0.023014 -0.014035 -0.003379 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0.111605 2.138493 0.000612 74 H -0.498259 6.994274 4.845494 0.101342 1.120158 0.86113763E+01 0.84472181E+02 1.668195 1.624642 -0.637348 2.560631 0.999894 3.280780 8.622538 0.543239 1.149407 -0.742347 0.028158 0.010090 0.002763 0.030038 0.001556 0.000303 0.002282 0.011953 0.005491 -0.007616 0.002245 0.005372 1.689169 2.215053 0.152051 0.080928 1.432535 0.021667 1.419917 0.003058 75 H 6.486128 5.974615 5.325220 0.107120 1.176672 0.88312577E+01 0.87296847E+02 1.714065 1.633873 -1.018369 2.373480 0.997949 3.450617 9.144784 0.546619 1.133563 -0.743903 -0.008138 -0.024587 0.021734 0.033810 -0.003570 0.000434 -0.011359 -0.000095 0.043491 -0.013616 -0.005863 0.019479 1.740200 1.402297 0.140643 0.028950 2.249287 -0.233281 1.569017 0.000131 76 H -1.057869 9.512473 4.955375 0.100862 1.096750 0.86511047E+01 0.87462128E+02 1.817647 1.761892 -1.174851 2.306416 0.993229 3.900870 11.443409 0.450235 1.345608 -0.693247 0.035447 0.007468 -0.000264 0.036227 0.001568 0.000830 -0.000839 0.006725 -0.010784 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6.625741 6.833018 4.893467 -0.090693 24.378230 0.35997331E+03 0.80906505E+04 7.355275 6.313127 -0.032786 1.995713 0.999321 27.517059 77.904395 0.656361 0.415193 -1.062650 -0.065282 0.059591 -0.034640 0.094936 -0.004284 0.024826 -0.002026 -0.017944 0.120765 -0.037526 -0.010876 0.048402 8.110088 6.538150 -0.026127 1.012226 9.217282 2.114633 8.574831 0.006291 168 C 2.397522 14.928394 5.778145 0.615517 22.755142 0.24342666E+03 0.50092285E+04 7.480867 5.576984 0.005308 2.074064 0.999498 21.761172 60.826409 0.621214 0.479139 -1.015482 0.011093 -0.045510 0.012839 0.048570 0.013151 0.010610 0.060175 -0.028190 0.279241 -0.067863 -0.050621 0.118484 9.061857 9.046607 -0.985933 0.288003 13.042043 -2.917420 5.096921 -0.002320 169 C 6.072068 9.276290 5.016212 -0.115123 29.751852 0.45456252E+03 0.10866935E+05 8.621809 7.247253 -0.505248 1.855916 0.996027 28.759274 84.905919 0.591300 0.433296 -1.047821 -0.027011 -0.078423 -0.037479 0.091019 0.012692 0.020254 -0.016046 -0.028854 0.055332 -0.039185 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0.093246 235 O 1.744315 13.950270 6.264838 -0.602520 43.098917 0.61744625E+03 0.15328386E+05 9.734308 7.657187 0.310736 2.134023 0.998190 28.376493 75.199233 0.692848 0.356099 -1.144085 0.024026 0.033728 0.001032 0.041424 0.029241 -0.023826 0.005228 -0.046923 0.132025 -0.064698 0.014640 0.050059 11.764374 11.573888 4.174376 -2.254457 16.506020 -3.445373 7.213215 0.109614 236 O -2.194718 11.546579 5.789401 -0.625737 40.578439 0.63335900E+03 0.15893992E+05 9.472790 7.855220 0.052344 2.052421 0.994773 29.086497 78.626792 0.668075 0.365341 -1.131757 -0.024794 -0.027488 -0.008374 0.037953 0.019376 0.028751 -0.013622 -0.080704 -0.065617 -0.059645 0.003242 0.056403 11.006155 11.790730 3.404746 0.772887 14.252554 2.478772 6.975181 0.099584 237 O 4.257387 10.162710 6.290566 -0.536284 34.667999 0.54080817E+03 0.12994490E+05 8.424921 7.207115 0.458417 2.214977 0.995397 26.989199 70.474576 0.707749 0.360173 -1.140290 0.007611 0.004981 0.002382 0.009403 -0.006371 -0.004095 -0.035752 0.125894 0.090276 -0.089136 0.040304 0.048831 9.542852 13.772624 -0.100256 -3.970304 6.986416 0.198695 7.869515 0.056657 238 O 3.871381 4.669093 22.082107 -0.579935 37.499818 0.57680145E+03 0.14082999E+05 8.848808 7.427759 0.380246 2.171156 0.996495 27.783311 73.107600 0.699386 0.358691 -1.141579 -0.048444 0.023501 0.002054 0.053883 -0.009666 -0.041314 -0.024163 -0.018853 -0.101343 -0.066434 0.028886 0.037548 10.085129 12.455303 0.784427 -4.934639 6.044482 0.328723 11.755601 0.062949 239 O -0.873646 12.105600 8.791838 -0.539355 35.374521 0.54471608E+03 0.13139175E+05 8.615115 7.270666 0.347499 2.165413 0.996812 27.500913 72.438737 0.697748 0.363923 -1.134986 -0.029321 -0.008065 0.005291 0.030867 0.004277 -0.037396 0.001522 0.007040 -0.118671 -0.057116 0.015975 0.041142 9.891254 12.877612 0.968371 -5.044536 6.618862 -1.536913 10.177289 0.137583 240 O 5.258090 1.457819 19.080742 -0.544512 29.968257 0.46284750E+03 0.10709291E+05 7.571753 6.603358 0.640782 2.259741 0.998072 27.021767 69.505535 0.749308 0.353283 -1.144469 0.012758 0.009570 -0.002803 0.016193 -0.018651 -0.018093 -0.049365 0.101340 -0.007155 -0.085346 0.027809 0.057537 8.329414 12.557045 -1.270516 -1.280015 7.339599 0.374781 5.091598 0.093313 241 O 7.152238 2.338212 19.664988 -0.602555 43.100023 0.61746459E+03 0.15328989E+05 9.734575 7.657382 0.310724 2.134010 0.998191 28.376713 75.200708 0.692827 0.356106 -1.144076 -0.024018 -0.033750 0.001041 0.041437 0.029210 0.023839 -0.005227 -0.046879 0.131926 -0.064653 0.014617 0.050036 11.764699 11.574278 4.174508 2.254515 16.506427 3.445470 7.213392 0.109705 242 O 3.011871 4.741903 19.189551 -0.625779 40.578804 0.63336620E+03 0.15894216E+05 9.472841 7.855259 0.052439 2.052442 0.994775 29.086718 78.627473 0.668074 0.365340 -1.131758 0.024790 0.027493 -0.008364 0.037952 0.019368 -0.028740 0.013615 -0.080692 -0.065621 -0.059628 0.003233 0.056395 11.006201 11.790764 3.404769 -0.772864 14.252618 -2.478788 6.975222 0.099696 243 O 4.639166 6.125772 19.690716 -0.536333 34.669040 0.54082803E+03 0.12995096E+05 8.425110 7.207265 0.458443 2.214975 0.995397 26.989640 70.476231 0.707738 0.360175 -1.140288 -0.007622 -0.004977 0.002391 0.009412 -0.006369 0.004100 0.035742 0.125868 0.090252 -0.089115 0.040290 0.048825 9.543071 13.772948 -0.100263 3.970411 6.986573 -0.198730 7.869693 0.056728 244 O 5.025172 11.619389 8.681957 -0.579931 37.500408 0.57681069E+03 0.14083244E+05 8.848749 7.427699 0.380305 2.171173 0.996496 27.783840 73.108419 0.699407 0.358679 -1.141591 0.048456 -0.023497 0.002043 0.053891 -0.009695 0.041356 0.024187 -0.018905 -0.101397 -0.066501 0.028926 0.037575 10.085062 12.455299 0.784444 4.934618 6.044447 -0.328703 11.755442 0.062732 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.599748 The total net atomic charge of the unit cell is -0.000000 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= 108036 The rms potential error without charges in kcal/mol is= 4.03578 The rms potential error with partial charges in kcal/mol is= 0.92329 The RRMSE value at monopole order= 0.22878 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.90361 The RRMSE value at monopole order with cloud penetration is= 0.22390 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43911 The RRMSE value at dipole order= 0.10880 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42976 The RRMSE value at dipole order with cloud penetration= 0.10649 ****************************************************** 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.