100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.055200 0.000000 0.000000 }, { -5.372880 9.680178 0.000000 }, { -4.397730 -3.526870 16.724273 }] Eu -0.258301 2.513389 6.334486 1.387773 Eu -0.973163 0.689067 1.587635 1.357283 Eu 1.542891 3.639919 10.389787 1.387771 Eu -8.797447 5.464241 15.136638 1.357283 H -2.324211 8.125448 3.906790 0.123571 H -1.073792 6.200031 4.411863 0.117715 H -2.742568 4.269680 1.254320 0.113468 H 7.125469 6.217909 0.700747 0.114226 H -0.396984 0.657236 11.797302 0.122120 H -1.050367 -1.305018 12.862638 0.116059 H 2.190676 7.426357 9.760286 0.118488 H -2.807214 -0.305187 8.644777 0.122616 H 3.564861 -0.411090 10.248634 0.113880 H 1.899170 -1.147515 6.639536 0.117040 H -0.745613 2.162739 14.678894 0.127481 H 3.056621 6.084872 1.946705 0.113511 H 3.608801 -1.972140 12.817483 0.123570 H 2.358382 -0.046723 12.312410 0.117715 H 4.027158 1.883628 15.469953 0.113468 H -5.840879 -0.064601 16.023526 0.114226 H 1.681574 5.496072 4.926971 0.122120 H 2.334957 7.458326 3.861635 0.116059 H -0.906086 -1.273049 6.963987 0.118488 H 4.091804 6.458495 8.079496 0.122616 H -2.280271 6.564398 6.475639 0.113879 H -0.614580 7.300823 10.084737 0.117039 H 2.030203 3.990569 2.045379 0.127480 H -1.772031 0.068436 14.777568 0.113511 C -4.170594 8.488445 1.983499 0.580347 C -3.265146 7.337089 2.274501 -0.003551 C -2.404804 7.347821 3.366596 -0.099779 C -1.659618 6.203767 3.664288 -0.101104 C -1.776024 5.057258 2.858178 -0.022720 C -2.641811 5.054000 1.781135 -0.099138 C -3.365955 6.205453 1.466719 -0.113008 C -1.090685 3.786866 3.291337 0.605122 C -1.146952 1.644454 9.378972 0.590661 C -1.561902 0.385454 10.148289 -0.019136 C -1.023720 0.075449 11.384213 -0.102583 C -1.412587 -1.092235 12.009700 -0.092251 C -2.327194 -1.971833 11.415989 -0.024334 C -2.861573 -1.668335 10.165013 -0.093954 C -2.469806 -0.504335 9.511094 -0.098278 C -8.063870 6.411989 12.073253 0.595541 C 1.890521 0.774108 8.539414 0.591757 C 2.632143 -0.540858 8.435723 -0.012642 C 3.471988 -0.952513 9.474301 -0.101516 C 2.490666 -1.391477 7.341956 -0.101105 C -0.366251 3.946437 16.640652 0.577226 C -0.966939 2.565496 16.689152 -0.012534 C -1.075635 1.822365 15.503401 -0.097456 C 2.962257 5.573818 1.152302 -0.099400 C 5.455184 -2.335137 14.740774 0.580345 C 4.549736 -1.183781 14.449772 -0.003550 C 3.689394 -1.194513 13.357677 -0.099779 C 2.944208 -0.050459 13.059985 -0.101104 C 3.060614 1.096050 13.866095 -0.022720 C 3.926401 1.099308 14.943138 -0.099138 C 4.650545 -0.052145 15.257554 -0.113008 C 2.375275 2.366442 13.432936 0.605123 C 2.431542 4.508854 7.345301 0.590658 C 2.846492 5.767854 6.575984 -0.019136 C 2.308310 6.077859 5.340060 -0.102583 C 2.697177 7.245543 4.714573 -0.092250 C 3.611784 8.125141 5.308284 -0.024334 C 4.146163 7.821643 6.559260 -0.093954 C 3.754396 6.657643 7.213179 -0.098278 C 9.348460 -0.258681 4.651020 0.595545 C -0.605931 5.379200 8.184859 0.591754 C -1.347553 6.694166 8.288550 -0.012645 C -2.187398 7.105821 7.249972 -0.101503 C -1.206076 7.544785 9.382317 -0.101093 C 1.650841 2.206871 0.083621 0.577226 C 2.251529 3.587812 0.035121 -0.012535 C 2.360225 4.330943 1.220872 -0.097453 C -1.677667 0.579490 15.571971 -0.099397 O 0.763142 -0.502271 2.923403 -0.490800 O -4.516091 8.712371 0.779351 -0.614499 O -0.378990 3.813289 4.318207 -0.562055 O -1.289679 2.754111 2.565503 -0.574054 O -1.590182 1.798233 8.199911 -0.523144 O -0.413043 2.448269 10.006133 -0.522699 O 2.271526 5.601675 11.412644 -0.545366 O -7.619288 6.209367 13.259004 -0.513506 O 1.035169 0.990440 7.614561 -0.526392 O 2.227590 1.546474 9.462594 -0.538617 O 3.815019 8.261312 0.903111 -0.514418 O 0.321463 4.229863 15.627161 -0.485864 O 0.521448 6.655579 13.800870 -0.490797 O 5.800681 -2.559063 15.944922 -0.614498 O 1.663580 2.340019 12.406066 -0.562055 O 2.574269 3.399197 14.158770 -0.574056 O 2.874772 4.355075 8.524362 -0.523139 O 1.697633 3.705039 6.718140 -0.522696 O -0.986936 0.551633 5.311629 -0.545368 O 8.903878 -0.056059 3.465269 -0.513508 O 0.249421 5.162868 9.109712 -0.526385 O -0.943000 4.606834 7.261679 -0.538614 O -2.530429 -2.108004 15.821162 -0.514416 O 0.963127 1.923445 1.097112 -0.485863 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 -0.258301 2.513389 6.334486 1.387773 244.090804 0.56648222E+04 0.22822545E+06 27.004376 21.507590 0.363213 1.815213 0.999321 92.669611 248.966980 0.496478 0.306216 -1.274119 0.000007 -0.006870 -0.012116 0.013928 -0.075902 -0.060140 0.002329 0.242058 -0.387622 -0.142210 -0.075129 0.217339 32.767568 21.442720 3.579783 4.456267 41.631698 -0.868534 35.228285 -0.001205 2 Eu -0.973163 0.689067 1.587635 1.357283 234.595840 0.56894228E+04 0.22999958E+06 26.470965 21.592984 0.368220 1.810075 0.999294 94.028077 254.978433 0.493014 0.307318 -1.270017 -0.026036 0.021503 0.006188 0.034330 -0.023276 0.073648 -0.030158 0.172083 -0.247267 -0.113034 -0.042433 0.155467 31.817698 21.208449 -0.246997 -4.677825 39.100134 -0.161725 35.144510 0.011385 3 Eu 1.542891 3.639919 10.389787 1.387771 244.090716 0.56648205E+04 0.22822536E+06 27.004367 21.507584 0.363216 1.815213 0.999321 92.669619 248.966973 0.496478 0.306216 -1.274119 -0.000006 0.006872 0.012111 0.013924 -0.075902 -0.060139 0.002329 0.242056 -0.387619 -0.142209 -0.075129 0.217338 32.767557 21.442719 3.579794 4.456262 41.631688 -0.868522 35.228264 -0.001206 4 Eu -8.797447 5.464241 15.136638 1.357283 234.595868 0.56894237E+04 0.22999963E+06 26.470968 21.592986 0.368220 1.810075 0.999294 94.028083 254.978461 0.493014 0.307318 -1.270017 0.026035 -0.021499 -0.006190 0.034327 -0.023276 0.073647 -0.030157 0.172082 -0.247266 -0.113032 -0.042433 0.155466 31.817698 21.208453 -0.246989 -4.677832 39.100115 -0.161737 35.144526 0.011390 5 H -2.324211 8.125448 3.906790 0.123571 1.203397 0.89810002E+01 0.89447803E+02 1.779304 1.686350 -0.950967 2.433497 0.998248 3.314172 8.912533 0.517916 1.187413 -0.732882 0.005072 0.033612 0.024430 0.041861 0.001039 0.010282 0.007326 -0.017908 0.000639 -0.016122 0.001297 0.014825 1.801695 1.487185 -0.027162 0.098328 2.042678 0.424179 1.875222 0.000072 6 H -1.073792 6.200031 4.411863 0.117715 1.107987 0.79210061E+01 0.77932373E+02 1.792086 1.660347 -1.177584 2.320070 0.995483 3.646395 10.376275 0.477001 1.305115 -0.702172 0.025372 0.001652 0.032219 0.041043 0.000377 0.011594 0.007030 -0.000658 0.007885 -0.012952 -0.001491 0.014443 1.869054 1.912649 -0.094839 0.530453 1.498468 0.029774 2.196046 0.000150 7 H -2.742568 4.269680 1.254320 0.113468 1.250346 0.93635218E+01 0.94983129E+02 1.862655 1.746914 -1.235572 2.285755 0.995193 3.612091 10.059626 0.494042 1.222180 -0.721883 -0.007904 -0.030946 -0.020731 0.038077 0.003511 0.007453 0.007689 -0.004602 -0.002639 -0.009705 -0.003037 0.012742 1.906134 1.511097 -0.071664 0.086689 2.198545 0.491351 2.008762 0.000416 8 H 7.125469 6.217909 0.700747 0.114226 1.112999 0.81557729E+01 0.81069819E+02 1.818921 1.702176 -1.186710 2.314442 0.994949 3.718589 10.739466 0.462527 1.332217 -0.696509 -0.024478 -0.001834 -0.032008 0.040336 -0.002672 0.012042 0.006352 -0.003036 0.007250 -0.014949 0.001854 0.013095 1.878476 1.882384 -0.148907 0.525102 1.566466 0.010789 2.186578 0.000062 9 H -0.396984 0.657236 11.797302 0.122120 1.037212 0.73049043E+01 0.70647026E+02 1.735642 1.610446 -1.103105 2.355150 0.997089 3.608548 10.283387 0.475683 1.331401 -0.696539 0.025040 0.023004 0.018771 0.038839 0.005330 0.008122 -0.000340 -0.002940 0.020490 -0.011585 0.000226 0.011359 1.805007 1.928283 0.485488 0.301788 1.797121 0.220054 1.689617 0.000518 10 H -1.050367 -1.305018 12.862638 0.116059 1.217229 0.90724076E+01 0.91484071E+02 1.853446 1.738612 -1.050305 2.380404 0.997098 3.532504 9.871277 0.486149 1.249436 -0.716519 0.017139 -0.007637 0.036278 0.040843 0.005207 0.013113 -0.001865 0.000208 0.017861 -0.014737 -0.000771 0.015508 1.895943 1.644109 0.044637 0.281315 1.600945 -0.152189 2.442777 0.000626 11 H 2.190676 7.426357 9.760286 0.118488 1.051140 0.76171753E+01 0.74887534E+02 1.788579 1.673438 -1.266760 2.279710 0.993812 3.783614 11.085193 0.451891 1.378658 -0.686384 -0.027231 -0.022815 -0.019069 0.040319 0.007140 0.010328 -0.000297 0.003446 0.013780 -0.012803 -0.000919 0.013722 1.852167 1.971794 0.486983 0.265704 1.871413 0.233891 1.713293 0.000561 12 H -2.807214 -0.305187 8.644777 0.122616 1.222951 0.93986633E+01 0.95386838E+02 1.841768 1.758391 -1.126397 2.346143 0.996525 3.509260 9.761586 0.489201 1.233662 -0.720516 -0.017841 0.007227 -0.038119 0.042703 0.004393 0.014851 -0.003875 0.005814 0.018729 -0.015718 -0.002497 0.018215 1.862435 1.616172 0.031394 0.230221 1.622323 -0.148717 2.348810 0.000587 13 H 3.564861 -0.411090 10.248634 0.113880 1.212780 0.89026300E+01 0.89391640E+02 1.842240 1.714779 -1.206706 2.301586 0.995376 3.606862 10.073334 0.492491 1.238596 -0.717740 0.006394 0.020950 0.031111 0.038048 -0.002304 0.007042 0.006201 -0.000807 0.015864 -0.010543 -0.000306 0.010850 1.902520 1.502454 -0.095039 0.051308 1.844050 0.518808 2.361056 0.000202 14 H 1.899170 -1.147515 6.639536 0.117040 1.082923 0.78583085E+01 0.76935133E+02 1.749791 1.643844 -1.008371 2.400491 0.997459 3.543157 9.961370 0.485162 1.289506 -0.706365 -0.025602 0.007860 -0.030364 0.040488 -0.003303 0.011944 0.002735 -0.002001 0.019833 -0.013588 -0.000714 0.014302 1.796871 1.892935 -0.246273 0.439324 1.542265 -0.099069 1.955413 0.000697 15 H -0.745613 2.162739 14.678894 0.127481 1.148616 0.84067404E+01 0.83172542E+02 1.786914 1.677868 -0.976588 2.424133 0.997986 3.399461 9.409698 0.492986 1.255797 -0.715604 0.013966 0.013601 -0.037648 0.042396 0.003727 -0.005059 -0.001719 -0.010845 0.039089 -0.013809 -0.000588 0.014398 1.827626 1.622067 0.229147 -0.355668 1.657067 -0.232311 2.203744 0.000361 16 H 3.056621 6.084872 1.946705 0.113511 1.093685 0.78558473E+01 0.76898278E+02 1.756721 1.638341 -1.088038 2.357585 0.996645 3.594226 10.101218 0.488355 1.281289 -0.707557 0.002957 0.018934 0.033320 0.038438 0.006915 -0.003678 0.003384 -0.004254 0.029995 -0.013295 0.002205 0.011089 1.811362 1.421289 0.158032 0.037869 1.774176 0.493391 2.238621 0.000291 17 H 3.608801 -1.972140 12.817483 0.123570 1.203400 0.89810307E+01 0.89448191E+02 1.779309 1.686353 -0.950967 2.433497 0.998248 3.314176 8.912551 0.517915 1.187414 -0.732882 -0.005072 -0.033612 -0.024430 0.041861 0.001039 0.010282 0.007326 -0.017908 0.000638 -0.016122 0.001297 0.014825 1.801700 1.487188 -0.027162 0.098328 2.042684 0.424180 1.875227 0.000071 18 H 2.358382 -0.046723 12.312410 0.117715 1.107987 0.79210130E+01 0.77932454E+02 1.792086 1.660348 -1.177585 2.320069 0.995483 3.646397 10.376280 0.477002 1.305115 -0.702172 -0.025372 -0.001652 -0.032219 0.041043 0.000377 0.011594 0.007030 -0.000658 0.007886 -0.012951 -0.001492 0.014443 1.869054 1.912649 -0.094839 0.530453 1.498468 0.029774 2.196047 0.000151 19 H 4.027158 1.883628 15.469953 0.113468 1.250348 0.93635463E+01 0.94983431E+02 1.862656 1.746916 -1.235577 2.285752 0.995193 3.612095 10.059637 0.494042 1.222179 -0.721884 0.007904 0.030946 0.020731 0.038077 0.003512 0.007453 0.007689 -0.004602 -0.002638 -0.009704 -0.003038 0.012742 1.906136 1.511098 -0.071664 0.086689 2.198547 0.491352 2.008764 0.000417 20 H -5.840879 -0.064601 16.023526 0.114226 1.112998 0.81557646E+01 0.81069711E+02 1.818920 1.702175 -1.186708 2.314444 0.994949 3.718587 10.739457 0.462527 1.332217 -0.696509 0.024478 0.001834 0.032008 0.040336 -0.002672 0.012042 0.006352 -0.003036 0.007250 -0.014949 0.001854 0.013095 1.878475 1.882383 -0.148907 0.525101 1.566465 0.010789 2.186577 0.000061 21 H 1.681574 5.496072 4.926971 0.122120 1.037211 0.73048954E+01 0.70646924E+02 1.735641 1.610445 -1.103103 2.355151 0.997089 3.608546 10.283383 0.475683 1.331402 -0.696539 -0.025040 -0.023004 -0.018771 0.038839 0.005331 0.008122 -0.000340 -0.002940 0.020490 -0.011585 0.000226 0.011359 1.805007 1.928283 0.485488 0.301788 1.797121 0.220054 1.689617 0.000517 22 H 2.334957 7.458326 3.861635 0.116059 1.217230 0.90724164E+01 0.91484175E+02 1.853446 1.738612 -1.050309 2.380402 0.997098 3.532506 9.871281 0.486149 1.249435 -0.716519 -0.017139 0.007637 -0.036278 0.040843 0.005207 0.013113 -0.001865 0.000208 0.017861 -0.014736 -0.000772 0.015508 1.895943 1.644109 0.044637 0.281315 1.600945 -0.152189 2.442777 0.000626 23 H -0.906086 -1.273049 6.963987 0.118488 1.051144 0.76172074E+01 0.74887922E+02 1.788582 1.673440 -1.266766 2.279707 0.993812 3.783622 11.085219 0.451891 1.378656 -0.686384 0.027231 0.022815 0.019069 0.040319 0.007140 0.010328 -0.000297 0.003446 0.013780 -0.012803 -0.000919 0.013722 1.852170 1.971798 0.486984 0.265705 1.871416 0.233891 1.713296 0.000562 24 H 4.091804 6.458495 8.079496 0.122616 1.222950 0.93986544E+01 0.95386747E+02 1.841769 1.758392 -1.126391 2.346146 0.996525 3.509258 9.761588 0.489200 1.233665 -0.720515 0.017841 -0.007227 0.038119 0.042703 0.004393 0.014851 -0.003875 0.005814 0.018729 -0.015718 -0.002496 0.018215 1.862436 1.616172 0.031395 0.230221 1.622324 -0.148718 2.348811 0.000586 25 H -2.280271 6.564398 6.475639 0.113879 1.212791 0.89027236E+01 0.89392800E+02 1.842250 1.714787 -1.206712 2.301583 0.995376 3.606876 10.073380 0.492490 1.238593 -0.717740 -0.006394 -0.020950 -0.031111 0.038048 -0.002305 0.007042 0.006201 -0.000807 0.015864 -0.010544 -0.000306 0.010850 1.902530 1.502460 -0.095039 0.051308 1.844060 0.518815 2.361072 0.000201 26 H -0.614580 7.300823 10.084737 0.117039 1.082928 0.78583479E+01 0.76935610E+02 1.749796 1.643848 -1.008372 2.400490 0.997459 3.543163 9.961390 0.485162 1.289505 -0.706365 0.025602 -0.007861 0.030364 0.040488 -0.003303 0.011945 0.002735 -0.002001 0.019833 -0.013588 -0.000714 0.014302 1.796876 1.892941 -0.246274 0.439328 1.542268 -0.099071 1.955419 0.000697 27 H 2.030203 3.990569 2.045379 0.127480 1.148621 0.84067793E+01 0.83173010E+02 1.786918 1.677871 -0.976593 2.424130 0.997986 3.399467 9.409715 0.492986 1.255795 -0.715605 -0.013966 -0.013601 0.037648 0.042396 0.003727 -0.005059 -0.001719 -0.010845 0.039089 -0.013809 -0.000588 0.014398 1.827630 1.622070 0.229148 -0.355670 1.657070 -0.232312 2.203749 0.000361 28 H -1.772031 0.068436 14.777568 0.113511 1.093689 0.78558770E+01 0.76898633E+02 1.756723 1.638344 -1.088042 2.357582 0.996645 3.594231 10.101233 0.488355 1.281288 -0.707557 -0.002957 -0.018934 -0.033320 0.038438 0.006915 -0.003678 0.003384 -0.004254 0.029995 -0.013295 0.002205 0.011090 1.811365 1.421291 0.158033 0.037869 1.774179 0.493393 2.238626 0.000291 29 C -4.170594 8.488445 1.983499 0.580347 24.259783 0.25163413E+03 0.52192376E+04 7.724361 5.622795 -0.090462 2.028297 0.999270 22.400599 62.783607 0.626762 0.471158 -1.020144 -0.035485 0.045273 -0.021569 0.061433 0.103651 0.001043 -0.000651 0.028074 -0.138999 -0.081470 -0.046294 0.127764 9.323875 7.996807 -4.694135 1.398131 10.270191 -1.066515 9.704628 -0.005330 30 C -3.265146 7.337089 2.274501 -0.003551 36.885589 0.42691418E+03 0.99037087E+04 9.566178 6.834349 -0.021844 2.000260 0.999175 26.811004 74.396552 0.643523 0.410284 -1.077593 0.023264 -0.039460 0.016284 0.048615 0.006443 -0.016378 -0.009656 -0.000936 0.020524 -0.015781 -0.007970 0.023751 11.756122 11.267960 -5.718037 4.388227 13.887171 -0.695048 10.113236 0.022419 31 C -2.404804 7.347821 3.366596 -0.099779 32.719754 0.41634436E+03 0.96805373E+04 8.865947 6.803675 0.145454 2.023212 0.999702 28.849852 82.414091 0.631820 0.416932 -1.064139 -0.002295 -0.022555 -0.007202 0.023788 0.016413 -0.007116 0.014465 -0.015574 0.014996 -0.026913 0.005369 0.021544 10.122617 9.668637 -3.695841 4.085458 10.810065 -0.369175 9.889148 0.011746 32 C -1.659618 6.203767 3.664288 -0.101104 34.364832 0.44648609E+03 0.10574272E+05 9.220380 7.089095 0.067593 1.995146 0.999641 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0.99036899E+04 9.566170 6.834345 -0.021843 2.000261 0.999175 26.810980 74.396468 0.643523 0.410284 -1.077593 -0.023264 0.039460 -0.016284 0.048615 0.006443 -0.016378 -0.009656 -0.000936 0.020524 -0.015781 -0.007970 0.023751 11.756111 11.267948 -5.718028 4.388224 13.887155 -0.695046 10.113230 0.022418 55 C 3.689394 -1.194513 13.357677 -0.099779 32.719747 0.41634421E+03 0.96805332E+04 8.865946 6.803674 0.145455 2.023213 0.999702 28.849849 82.414089 0.631820 0.416932 -1.064139 0.002295 0.022555 0.007202 0.023788 0.016413 -0.007117 0.014465 -0.015574 0.014997 -0.026913 0.005369 0.021544 10.122615 9.668633 -3.695838 4.085456 10.810065 -0.369172 9.889147 0.011746 56 C 2.944208 -0.050459 13.059985 -0.101104 34.364840 0.44648622E+03 0.10574276E+05 9.220381 7.089096 0.067592 1.995145 0.999641 29.315725 84.778511 0.612715 0.422090 -1.059879 0.020594 0.000331 0.016298 0.026265 0.015512 0.005386 -0.001279 0.031702 0.030716 -0.027575 0.008232 0.019343 10.512674 9.182452 -3.622289 3.206794 12.580457 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36.548691 0.43980898E+03 0.10283248E+05 9.495488 6.943050 0.052949 2.022093 0.999294 27.147545 75.727986 0.637341 0.411024 -1.076666 -0.009926 -0.044050 0.020397 0.049548 -0.004471 -0.004980 0.008374 0.014279 0.013378 -0.013538 0.000185 0.013353 11.359558 8.599301 4.852794 0.883248 13.763835 -3.189272 11.715537 0.013576 66 C 4.146163 7.821643 6.559260 -0.093954 33.142487 0.44442247E+03 0.10537120E+05 9.056925 7.110084 0.026932 1.987672 0.999494 29.300593 85.413226 0.605613 0.426564 -1.054691 -0.014573 -0.017500 -0.007699 0.024039 -0.005903 -0.003939 0.018488 0.028387 -0.028297 -0.027986 0.005451 0.022535 10.183155 8.010128 3.587057 0.938677 11.069754 -2.619791 11.469584 0.005987 67 C 3.754396 6.657643 7.213179 -0.098278 32.612368 0.43900773E+03 0.10365524E+05 8.914156 7.037857 0.005123 1.975975 0.999488 29.364426 85.116224 0.613122 0.423097 -1.058004 -0.008038 0.009347 -0.019402 0.022987 -0.025118 0.005507 0.005127 0.031897 0.014038 -0.033436 0.005771 0.027664 10.005327 8.341831 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0.014014 0.000041 -0.004496 0.012589 -0.019204 -0.014084 -0.004714 0.018798 11.672398 9.934880 -5.984262 1.705569 15.336618 2.008408 9.745695 0.030049 71 C -2.187398 7.105821 7.249972 -0.101503 33.825226 0.42664998E+03 0.10002172E+05 9.125904 6.929151 0.046302 1.989729 0.999649 29.200266 84.341482 0.619104 0.422007 -1.058678 -0.006134 0.013496 0.021905 0.026450 0.023468 -0.006345 0.008419 0.006946 0.030936 -0.031525 0.012877 0.018648 10.483269 9.455680 -4.970086 1.902426 12.093476 1.282022 9.900651 0.006223 72 C -1.206076 7.544785 9.382317 -0.101093 33.610176 0.42529436E+03 0.99519399E+04 9.053180 6.891688 0.101315 2.006975 0.999711 29.048298 83.536014 0.625022 0.418787 -1.061828 -0.014577 0.013151 -0.021652 0.029228 0.015718 0.012298 -0.016185 0.026019 0.019691 -0.033611 0.012991 0.020620 10.401153 8.944270 -4.470142 1.183616 12.746334 2.700398 9.512855 0.010068 73 C 1.650841 2.206871 0.083621 0.577226 24.336545 0.26183355E+03 0.54710498E+04 7.712151 5.728029 -0.040832 2.043173 0.999393 22.387233 62.456552 0.623799 0.469912 -1.023423 -0.023136 -0.065691 0.002865 0.069705 -0.046897 0.065328 -0.027289 0.089168 0.014873 -0.067201 -0.042761 0.109962 9.119559 7.113024 3.552875 -1.780300 12.014784 0.727386 8.230869 -0.007509 74 C 2.251529 3.587812 0.035121 -0.012535 36.541747 0.43301797E+03 0.10080222E+05 9.500997 6.882655 0.035118 2.016516 0.999201 26.974444 74.960615 0.641364 0.410239 -1.077708 0.022496 0.046034 -0.001338 0.051254 -0.011686 -0.001914 0.003236 0.026057 -0.023592 -0.014433 -0.007295 0.021728 11.509528 8.302995 5.905978 -1.210337 15.719058 0.420106 10.506531 0.035738 75 C 2.360225 4.330943 1.220872 -0.097453 32.663622 0.41957237E+03 0.97801222E+04 8.880226 6.841969 0.160424 2.029338 0.999744 28.845015 82.660377 0.628032 0.418395 -1.062591 0.006723 0.009912 -0.015628 0.019690 -0.012966 -0.006990 -0.009816 0.018478 0.046612 -0.027038 0.007910 0.019128 10.093024 7.472017 4.529798 -0.779238 12.819965 1.245331 9.987091 0.010160 76 C -1.677667 0.579490 15.571971 -0.099397 33.624770 0.42685669E+03 0.10009734E+05 9.100078 6.941684 0.063832 1.995678 0.999693 29.144652 84.233591 0.617002 0.423330 -1.057691 0.006916 0.017768 0.020204 0.027780 -0.013628 0.004005 0.016066 0.017045 0.038205 -0.028689 0.008272 0.020417 10.381412 7.852415 4.898937 -1.432408 12.875918 -0.048238 10.415902 0.007427 77 O 0.763142 -0.502271 2.923403 -0.490800 30.404793 0.46223101E+03 0.10691033E+05 7.697131 6.646039 0.526185 2.239018 0.997489 26.359006 67.779192 0.739005 0.358342 -1.140454 0.022546 -0.010303 -0.004413 0.025178 0.023002 -0.040691 0.028052 0.004698 -0.017474 -0.062275 0.021438 0.040837 8.422602 7.143697 -2.611999 -2.041341 8.318734 2.260474 9.805375 0.131994 78 O -4.516091 8.712371 0.779351 -0.614499 46.047448 0.69811966E+03 0.17932952E+05 10.293544 8.264752 -0.020990 2.015769 0.997076 29.500457 80.420942 0.649865 0.366911 -1.131667 0.002922 -0.016848 0.052935 0.055628 0.047069 0.016705 -0.015352 0.021206 0.039984 -0.061630 0.019539 0.042091 12.121571 8.772067 -2.152849 3.902143 10.212658 -3.806702 17.379990 0.100452 79 O -0.378990 3.813289 4.318207 -0.562055 38.938553 0.53477407E+03 0.12789760E+05 9.031054 7.102064 0.591038 2.245412 0.997438 27.198446 70.427571 0.724076 0.353696 -1.147602 -0.004604 0.025520 -0.046082 0.052878 0.030008 -0.001744 0.005821 0.089671 0.086133 -0.068686 0.029090 0.039595 10.511653 8.647345 -0.509997 4.891522 7.460599 -0.920930 15.427015 0.083448 80 O -1.289679 2.754111 2.565503 -0.574054 41.191937 0.56239097E+03 0.13638342E+05 9.418429 7.301440 0.481742 2.195103 0.998251 27.869606 72.977327 0.710514 0.355476 -1.144675 0.014531 0.051990 0.037031 0.065463 0.020194 -0.016172 0.034411 0.025764 -0.019197 -0.052226 0.024004 0.028222 11.092858 6.273172 -1.173919 -0.294276 16.906739 5.235084 10.098665 0.129796 81 O -1.590182 1.798233 8.199911 -0.523144 29.444114 0.45645503E+03 0.10526550E+05 7.480431 6.560785 0.467981 2.205942 0.998165 26.843541 68.972165 0.751057 0.353627 -1.143993 -0.020670 -0.007182 0.042283 0.047609 -0.029601 0.019286 0.019812 0.008088 0.108818 -0.056253 0.011679 0.044574 8.017650 5.907636 0.329889 0.708624 6.855285 -1.985125 11.290030 0.148776 82 O -0.413043 2.448269 10.006133 -0.522699 34.479072 0.50652017E+03 0.12017675E+05 8.455131 7.011066 0.243653 2.134513 0.996410 27.250049 71.573638 0.709381 0.363917 -1.133113 -0.051173 -0.033454 -0.013584 0.062629 -0.023131 0.018723 0.023532 0.019219 -0.017557 -0.045070 0.016712 0.028358 9.550717 9.368514 4.519620 1.643844 12.052106 1.556804 7.231532 0.167216 83 O 2.271526 5.601675 11.412644 -0.545366 40.971641 0.55856588E+03 0.13521219E+05 9.395217 7.305067 0.454481 2.202071 0.996510 27.350807 71.532455 0.706251 0.358266 -1.142547 0.011530 0.062135 0.023239 0.067333 -0.013133 0.008379 0.036091 0.064536 -0.024743 -0.058182 0.019160 0.039022 10.989752 8.509513 4.642390 2.687136 13.979318 3.956733 10.480424 0.131682 84 O -7.619288 6.209367 13.259004 -0.513506 32.270881 0.45834925E+03 0.10579413E+05 8.012396 6.574959 0.351590 2.169646 0.997519 26.790820 68.828973 0.750274 0.353688 -1.144135 0.012640 0.019278 -0.040659 0.046739 -0.012491 0.021691 0.012970 0.015344 0.115865 -0.040405 -0.007145 0.047550 9.068708 5.930817 0.429350 0.239825 6.949800 -2.319911 14.325508 0.186269 85 O 1.035169 0.990440 7.614561 -0.526392 38.040034 0.58027221E+03 0.14202627E+05 9.011617 7.510437 0.289651 2.145166 0.997059 27.551858 72.815646 0.686498 0.364527 -1.135891 0.033707 -0.029768 0.033824 0.056270 0.023838 0.012740 -0.006387 0.039196 0.039127 -0.039817 0.010214 0.029603 10.108913 11.154716 -2.846869 4.073454 9.153171 -1.922333 10.018850 0.191275 86 O 2.227590 1.546474 9.462594 -0.538617 34.462385 0.51369501E+03 0.12209915E+05 8.408843 7.028737 0.402582 2.183797 0.997719 27.283987 71.327433 0.714526 0.360646 -1.137620 0.007798 -0.036226 -0.027171 0.045950 0.047578 -0.014826 0.013542 0.019177 0.084803 -0.066824 0.030410 0.036414 9.444649 6.158616 -0.394247 0.537480 12.342665 4.194991 9.832665 0.098043 87 O 3.815019 8.261312 0.903111 -0.514418 32.574379 0.48838768E+03 0.11451012E+05 8.069870 6.827973 0.470277 2.208198 0.998092 26.915768 69.653761 0.729755 0.357973 -1.140900 0.004122 -0.041286 -0.019771 0.045961 -0.029263 -0.001847 0.024033 0.015030 0.075599 -0.047460 0.006973 0.040487 8.939419 5.965816 0.993555 -0.282596 11.139387 4.010455 9.713053 0.171685 88 O 0.321463 4.229863 15.627161 -0.485864 34.875870 0.52084946E+03 0.12432117E+05 8.548706 7.138858 0.161005 2.115382 0.996996 26.856496 70.529178 0.699353 0.366924 -1.131877 -0.040391 -0.012075 0.018047 0.045858 -0.025026 -0.006010 -0.001589 0.038297 0.048847 -0.039951 0.014200 0.025752 9.610166 9.214454 2.898624 -3.835139 9.290474 -2.378734 10.325569 0.183918 89 O 0.521448 6.655579 13.800870 -0.490797 30.404681 0.46222892E+03 0.10690972E+05 7.697110 6.646023 0.526190 2.239020 0.997489 26.358957 67.779011 0.739006 0.358342 -1.140455 -0.022547 0.010303 0.004413 0.025179 0.023000 -0.040690 0.028051 0.004696 -0.017470 -0.062272 0.021437 0.040835 8.422578 7.143677 -2.611990 -2.041334 8.318711 2.260467 9.805346 0.132003 90 O 5.800681 -2.559063 15.944922 -0.614498 46.047345 0.69811778E+03 0.17932891E+05 10.293530 8.264741 -0.020989 2.015770 0.997076 29.500417 80.420800 0.649865 0.366911 -1.131667 -0.002923 0.016848 -0.052935 0.055628 0.047068 0.016705 -0.015352 0.021206 0.039984 -0.061629 0.019539 0.042090 12.121553 8.772054 -2.152845 3.902137 10.212643 -3.806697 17.379961 0.100455 91 O 1.663580 2.340019 12.406066 -0.562055 38.938563 0.53477436E+03 0.12789764E+05 9.031037 7.102052 0.591051 2.245415 0.997438 27.198497 70.427621 0.724079 0.353695 -1.147603 0.004603 -0.025518 0.046082 0.052877 0.030010 -0.001744 0.005818 0.089681 0.086140 -0.068692 0.029092 0.039600 10.511633 8.647330 -0.509995 4.891512 7.460583 -0.920927 15.426985 0.083452 92 O 2.574269 3.399197 14.158770 -0.574056 41.191988 0.56239205E+03 0.13638369E+05 9.418413 7.301430 0.481756 2.195107 0.998251 27.869692 72.977458 0.710518 0.355474 -1.144677 -0.014531 -0.051990 -0.037031 0.065463 0.020199 -0.016180 0.034414 0.025761 -0.019202 -0.052234 0.024010 0.028224 11.092837 6.273162 -1.173915 -0.294275 16.906701 5.235073 10.098647 0.129792 93 O 2.874772 4.355075 8.524362 -0.523139 29.444016 0.45645311E+03 0.10526498E+05 7.480433 6.560788 0.467972 2.205940 0.998165 26.843413 68.971889 0.751054 0.353628 -1.143992 0.020670 0.007183 -0.042283 0.047610 -0.029595 0.019285 0.019814 0.008074 0.108798 -0.056245 0.011676 0.044569 8.017654 5.907638 0.329889 0.708623 6.855289 -1.985128 11.290034 0.148783 94 O 1.697633 3.705039 6.718140 -0.522696 34.478947 0.50651799E+03 0.12017608E+05 8.455103 7.011044 0.243660 2.134516 0.996410 27.250018 71.573470 0.709384 0.363917 -1.133113 0.051173 0.033455 0.013584 0.062629 -0.023130 0.018726 0.023532 0.019218 -0.017553 -0.045071 0.016714 0.028357 9.550684 9.368482 4.519602 1.643838 12.052062 1.556799 7.231509 0.167224 95 O -0.986936 0.551633 5.311629 -0.545368 40.971814 0.55856878E+03 0.13521302E+05 9.395219 7.305068 0.454492 2.202075 0.996510 27.350923 71.532700 0.706254 0.358264 -1.142549 -0.011530 -0.062133 -0.023241 0.067332 -0.013133 0.008376 0.036099 0.064542 -0.024766 -0.058191 0.019163 0.039029 10.989753 8.509515 4.642391 2.687136 13.979321 3.956734 10.480424 0.131680 96 O 8.903878 -0.056059 3.465269 -0.513508 32.271004 0.45835147E+03 0.10579473E+05 8.012393 6.574957 0.351604 2.169649 0.997519 26.790963 68.829289 0.750278 0.353686 -1.144137 -0.012638 -0.019276 0.040658 0.046738 -0.012499 0.021689 0.012966 0.015357 0.115883 -0.040414 -0.007139 0.047553 9.068705 5.930815 0.429349 0.239826 6.949797 -2.319910 14.325503 0.186271 97 O 0.249421 5.162868 9.109712 -0.526385 38.039789 0.58026759E+03 0.14202490E+05 9.011598 7.510423 0.289649 2.145167 0.997059 27.551714 72.815286 0.686496 0.364529 -1.135890 -0.033707 0.029770 -0.033823 0.056271 0.023838 0.012740 -0.006381 0.039181 0.039117 -0.039809 0.010209 0.029600 10.108891 11.154692 -2.846860 4.073445 9.153151 -1.922330 10.018829 0.191291 98 O -0.943000 4.606834 7.261679 -0.538614 34.462339 0.51369424E+03 0.12209891E+05 8.408830 7.028727 0.402587 2.183798 0.997719 27.283985 71.327388 0.714528 0.360645 -1.137620 -0.007799 0.036227 0.027171 0.045951 0.047578 -0.014823 0.013543 0.019178 0.084808 -0.066824 0.030413 0.036412 9.444633 6.158606 -0.394245 0.537479 12.342644 4.194984 9.832649 0.098054 99 O -2.530429 -2.108004 15.821162 -0.514416 32.574305 0.48838640E+03 0.11450973E+05 8.069851 6.827959 0.470285 2.208201 0.998092 26.915760 69.653682 0.729756 0.357972 -1.140901 -0.004122 0.041286 0.019771 0.045961 -0.029264 -0.001846 0.024035 0.015030 0.075600 -0.047461 0.006974 0.040487 8.939396 5.965802 0.993550 -0.282596 11.139358 4.010443 9.713029 0.171691 100 O 0.963127 1.923445 1.097112 -0.485863 34.875815 0.52084852E+03 0.12432087E+05 8.548689 7.138845 0.161011 2.115384 0.996996 26.856495 70.529114 0.699355 0.366924 -1.131878 0.040392 0.012075 -0.018047 0.045858 -0.025026 -0.006010 -0.001591 0.038299 0.048848 -0.039952 0.014201 0.025752 9.610145 9.214435 2.898617 -3.835130 9.290454 -2.378729 10.325547 0.183924 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.905359 The total net atomic charge of the unit cell is 0.000003 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= 98532 The rms potential error without charges in kcal/mol is= 3.18348 The rms potential error with partial charges in kcal/mol is= 0.81128 The RRMSE value at monopole order= 0.25484 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81048 The RRMSE value at monopole order with cloud penetration is= 0.25459 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50036 The RRMSE value at dipole order= 0.15717 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49109 The RRMSE value at dipole order with cloud penetration= 0.15426 ****************************************************** 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.