76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.602600 0.000000 0.000000 }, { 0.000000 9.779800 0.000000 }, { -2.056793 0.000000 14.497122 }] Yb 5.134203 9.333646 9.254238 1.361113 Yb 3.184507 4.443746 12.491445 1.361109 Yb 0.411604 0.446154 5.242884 1.361115 Yb 2.361300 5.336054 2.005677 1.361111 H 4.989480 3.765223 9.239016 0.137551 H 3.672178 6.828256 7.029654 0.097243 H 5.346563 3.798474 5.237810 0.112128 H 3.329230 8.655123 12.506667 0.137551 H 6.703326 1.938356 0.218907 0.097243 H 5.028940 8.688374 2.010751 0.112128 H 0.556327 6.014577 5.258106 0.137550 H 1.873629 2.951544 7.467468 0.097242 H 0.199244 5.981326 9.259312 0.112128 H 2.216577 1.124677 1.990455 0.137551 H -1.157519 7.841444 14.278215 0.097242 H 0.516867 1.091426 12.486371 0.112127 C 3.917388 6.240490 9.550704 0.617674 C 4.302906 5.453216 8.344543 -0.069376 C 3.185477 9.467824 6.671576 0.489901 C 4.874016 4.185754 8.418479 -0.080154 C 4.081047 5.994039 7.078945 0.059036 C 5.912447 2.199477 7.261608 0.633368 C 5.269928 3.556913 7.235514 -0.061338 C 5.047158 4.203358 6.019205 0.044469 C 4.401323 1.350590 12.194979 0.617690 C 4.015804 0.563316 13.401140 -0.069380 C 7.190027 4.577924 0.576985 0.489908 C 3.444695 9.075654 13.327204 -0.080151 C 6.294456 1.104139 0.169616 0.059035 C 4.463057 7.089377 -0.013047 0.633369 C 5.105576 8.446813 0.013047 -0.061340 C 5.328346 9.093258 1.229356 0.044473 C 1.628419 3.539310 4.946418 0.617690 C 1.242901 4.326584 6.152579 -0.069383 C 2.360330 0.311976 7.825546 0.489905 C 0.671791 5.594046 6.078643 -0.080148 C 1.464760 3.785761 7.418177 0.059042 C -0.366640 7.580323 7.235514 0.633370 C 0.275879 6.222887 7.261608 -0.061340 C 0.498649 5.576442 8.477917 0.044476 C 1.144484 8.429210 2.302143 0.617689 C 1.530003 9.216484 1.095982 -0.069380 C -1.644220 5.201876 13.920137 0.489909 C 2.101112 0.704146 1.169918 -0.080150 C -0.748649 8.675661 14.327506 0.059038 C 3.139543 2.690423 0.013047 0.633371 C 2.497024 1.332987 -0.013047 -0.061341 C 0.217461 0.686542 13.267766 0.044476 N 4.415209 5.394538 5.929323 -0.190283 N 5.960294 0.504638 1.319238 -0.190287 N 1.130598 4.385262 8.567799 -0.190298 N -0.414487 9.275162 13.177884 -0.190295 O 3.753769 7.495239 9.391091 -0.578431 O 4.366061 9.145091 6.945571 -0.436646 O 3.779935 5.659570 10.648136 -0.545304 O 5.699699 1.486530 8.273508 -0.551229 O 6.603560 1.865008 6.270005 -0.597790 O 2.608554 9.345577 5.566895 -0.441926 O 4.564941 2.605339 12.354592 -0.578436 O 6.009443 4.255191 0.302990 -0.436646 O 4.538776 0.769670 11.097547 -0.545315 O 2.619012 6.376430 13.472175 -0.551228 O 3.771944 6.754908 0.978556 -0.597792 O 0.164350 4.455677 1.681666 -0.441928 O 1.792038 2.284561 5.106031 -0.578446 O 1.179746 0.634709 7.551551 -0.436648 O 1.765872 4.120230 3.848986 -0.545313 O -0.153892 8.293270 6.223614 -0.551230 O -1.057753 7.914792 8.227117 -0.597792 O 2.937253 0.434223 8.930227 -0.441927 O 0.980866 7.174461 2.142530 -0.578438 O -0.463636 5.524609 14.194132 -0.436646 O 1.007031 9.010130 3.399575 -0.545317 O 2.926795 3.403370 1.024947 -0.551232 O 1.773863 3.024892 13.518566 -0.597792 O 5.381457 5.324123 12.815456 -0.441928 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 Yb 5.134203 9.333646 9.254238 1.361113 180.264729 0.42181572E+04 0.15823663E+06 22.975443 19.340937 0.086768 1.792420 0.999388 78.867130 206.036013 0.490974 0.332555 -1.245171 0.049867 -0.003216 0.041361 0.064868 0.010600 0.098641 -0.043368 0.117075 -0.089678 -0.115170 -0.019043 0.134214 25.760537 21.664469 -2.015771 -2.441153 29.170043 3.275587 26.447097 0.006741 2 Yb 3.184507 4.443746 12.491445 1.361109 180.265707 0.42181864E+04 0.15823801E+06 22.975541 19.341013 0.086771 1.792420 0.999388 78.867308 206.036754 0.490972 0.332555 -1.245170 -0.049871 -0.003214 -0.041369 0.064875 -0.010604 0.098632 0.043379 0.117076 -0.089689 -0.115176 -0.019031 0.134207 25.760655 21.664562 2.015821 -2.441173 29.170146 -3.275650 26.447256 0.006742 3 Yb 0.411604 0.446154 5.242884 1.361115 180.265441 0.42181783E+04 0.15823764E+06 22.975514 19.341000 0.086755 1.792416 0.999388 78.867253 206.036585 0.490972 0.332556 -1.245170 -0.049870 0.003215 -0.041365 0.064872 0.010601 0.098641 -0.043374 0.117071 -0.089684 -0.115175 -0.019037 0.134212 25.760613 21.664529 -2.015791 -2.441158 29.170102 3.275625 26.447209 0.006753 4 Yb 2.361300 5.336054 2.005677 1.361111 180.265753 0.42181879E+04 0.15823809E+06 22.975541 19.341020 0.086765 1.792418 0.999388 78.867346 206.036897 0.490972 0.332555 -1.245170 0.049874 0.003214 0.041367 0.064876 -0.010602 0.098639 0.043377 0.117074 -0.089687 -0.115177 -0.019035 0.134212 25.760647 21.664567 2.015806 -2.441164 29.170152 -3.275617 26.447222 0.006749 5 H 4.989480 3.765223 9.239016 0.137551 0.978639 0.73638919E+01 0.71731443E+02 1.709724 1.653520 -1.186573 2.338798 0.995957 3.560751 10.357500 0.451608 1.392332 -0.685231 0.006104 -0.018899 0.035332 0.040532 0.000842 0.006446 -0.005494 0.002314 0.016685 -0.008704 -0.001984 0.010689 1.714364 1.409779 -0.093164 0.043072 1.664110 -0.300213 2.069202 0.001239 6 H 3.672178 6.828256 7.029654 0.097243 1.017422 0.73806521E+01 0.72331813E+02 1.777437 1.668031 -1.291268 2.262297 0.993708 3.922205 11.650710 0.442106 1.413659 -0.678893 -0.018203 0.040659 -0.006086 0.044962 -0.013032 0.000910 -0.006645 -0.003367 0.001712 -0.014417 -0.000667 0.015083 1.831335 1.642353 -0.425545 0.044885 2.401812 -0.053169 1.449839 0.002097 7 H 5.346563 3.798474 5.237810 0.112128 1.064171 0.78492269E+01 0.76549669E+02 1.717340 1.637370 -0.888961 2.465888 0.999189 3.375257 9.360972 0.490334 1.280849 -0.710091 0.014575 -0.017310 -0.042645 0.048277 -0.000009 -0.005623 0.002751 -0.004943 0.047569 -0.011603 -0.005726 0.017329 1.733881 1.554011 -0.174986 -0.236817 1.590519 0.319041 2.057113 0.001543 8 H 3.329230 8.655123 12.506667 0.137551 0.978642 0.73639239E+01 0.71731850E+02 1.709729 1.653525 -1.186590 2.338789 0.995957 3.560761 10.357544 0.451606 1.392334 -0.685231 -0.006105 -0.018900 -0.035332 0.040532 -0.000842 0.006446 0.005495 0.002315 0.016684 -0.008705 -0.001984 0.010689 1.714369 1.409782 0.093165 0.043073 1.664115 0.300215 2.069209 0.001240 9 H 6.703326 1.938356 0.218907 0.097243 1.017436 0.73807900E+01 0.72333546E+02 1.777457 1.668048 -1.291299 2.262281 0.993707 3.922252 11.650904 0.442103 1.413662 -0.678892 0.018203 0.040659 0.006088 0.044962 0.013032 0.000911 0.006646 -0.003367 0.001709 -0.014417 -0.000668 0.015085 1.831356 1.642371 0.425553 0.044886 2.401843 0.053170 1.449854 0.002095 10 H 5.028940 8.688374 2.010751 0.112128 1.064172 0.78492371E+01 0.76549797E+02 1.717342 1.637371 -0.888963 2.465887 0.999189 3.375258 9.360978 0.490333 1.280850 -0.710091 -0.014574 -0.017310 0.042645 0.048277 0.000009 -0.005623 -0.002751 -0.004943 0.047569 -0.011603 -0.005726 0.017329 1.733883 1.554013 0.174987 -0.236818 1.590521 -0.319042 2.057115 0.001547 11 H 0.556327 6.014577 5.258106 0.137550 0.978653 0.73640302E+01 0.71733135E+02 1.709740 1.653535 -1.186591 2.338787 0.995956 3.560786 10.357630 0.451606 1.392330 -0.685232 -0.006104 0.018899 -0.035332 0.040531 0.000843 0.006446 -0.005494 0.002316 0.016684 -0.008706 -0.001983 0.010689 1.714380 1.409790 -0.093165 0.043073 1.664126 -0.300217 2.069223 0.001240 12 H 1.873629 2.951544 7.467468 0.097242 1.017431 0.73807395E+01 0.72332908E+02 1.777449 1.668042 -1.291284 2.262288 0.993707 3.922237 11.650837 0.442104 1.413661 -0.678892 0.018203 -0.040659 0.006087 0.044962 -0.013032 0.000910 -0.006646 -0.003367 0.001708 -0.014416 -0.000668 0.015084 1.831347 1.642364 -0.425548 0.044885 2.401829 -0.053169 1.449849 0.002099 13 H 0.199244 5.981326 9.259312 0.112128 1.064172 0.78492510E+01 0.76550031E+02 1.717348 1.637377 -0.888959 2.465890 0.999189 3.375271 9.361046 0.490330 1.280857 -0.710089 -0.014575 0.017310 0.042645 0.048277 -0.000008 -0.005623 0.002751 -0.004942 0.047570 -0.011603 -0.005726 0.017329 1.733889 1.554019 -0.174987 -0.236818 1.590527 0.319042 2.057122 0.001543 14 H 2.216577 1.124677 1.990455 0.137551 0.978648 0.73639866E+01 0.71732622E+02 1.709737 1.653532 -1.186597 2.338785 0.995956 3.560777 10.357606 0.451605 1.392334 -0.685231 0.006105 0.018900 0.035332 0.040531 -0.000842 0.006446 0.005495 0.002315 0.016684 -0.008706 -0.001983 0.010689 1.714377 1.409788 0.093165 0.043073 1.664123 0.300216 2.069219 0.001242 15 H -1.157519 7.841444 14.278215 0.097242 1.017437 0.73807953E+01 0.72333617E+02 1.777458 1.668049 -1.291301 2.262280 0.993707 3.922255 11.650917 0.442103 1.413663 -0.678892 -0.018203 -0.040659 -0.006088 0.044962 0.013032 0.000911 0.006646 -0.003367 0.001708 -0.014417 -0.000668 0.015085 1.831357 1.642372 0.425553 0.044886 2.401844 0.053170 1.449855 0.002094 16 H 0.516867 1.091426 12.486371 0.112127 1.064172 0.78492378E+01 0.76549815E+02 1.717343 1.637372 -0.888964 2.465887 0.999189 3.375260 9.360988 0.490333 1.280851 -0.710091 0.014574 0.017310 -0.042645 0.048277 0.000009 -0.005623 -0.002751 -0.004943 0.047570 -0.011603 -0.005726 0.017329 1.733884 1.554014 0.174987 -0.236819 1.590522 -0.319043 2.057117 0.001546 17 C 3.917388 6.240490 9.550704 0.617674 23.915807 0.24988639E+03 0.51817188E+04 7.635474 5.638843 -0.195659 1.994972 0.999005 22.282100 62.750079 0.619022 0.477165 -1.015396 -0.014419 0.039638 0.054689 0.069065 -0.005048 0.043364 0.002948 0.147103 -0.116911 -0.057466 -0.048641 0.106106 8.749818 4.656279 -0.640277 -1.413618 9.923075 -0.192387 11.670100 -0.001544 18 C 4.302906 5.453216 8.344543 -0.069376 34.973867 0.49139228E+03 0.11883603E+05 9.354368 7.454213 -0.154782 1.951341 0.998756 28.459450 82.340382 0.597282 0.424040 -1.061901 0.021401 -0.026241 -0.017705 0.038211 0.009640 0.008267 -0.019477 -0.005534 -0.036636 -0.028426 0.006858 0.021568 10.529780 6.878268 -3.291991 -1.180664 12.119039 2.438017 12.592033 0.023026 19 C 3.185477 9.467824 6.671576 0.489901 23.277881 0.27813362E+03 0.58961353E+04 7.392174 5.887140 0.206975 2.122227 0.999439 23.055633 64.646736 0.618309 0.467290 -1.025536 0.054264 -0.034498 -0.072978 0.097265 0.057457 -0.037369 -0.044273 -0.159209 -0.155857 -0.090968 -0.048391 0.139360 8.191156 10.604758 -2.070930 2.230945 5.623835 0.412562 8.344874 0.060203 20 C 4.874016 4.185754 8.418479 -0.080154 30.285353 0.44617003E+03 0.10646777E+05 8.700104 7.259319 -0.177570 1.927034 0.998920 29.658318 88.291473 0.579516 0.442917 -1.039142 -0.000842 0.002492 -0.009879 0.010224 0.045639 0.019176 -0.006285 0.063438 -0.071743 -0.051638 -0.018059 0.069697 9.443626 6.822273 -3.502355 -1.295102 11.959251 1.535490 9.549353 -0.001176 21 C 4.081047 5.994039 7.078945 0.059036 26.094620 0.39567771E+03 0.92048087E+04 8.048013 6.973243 -0.401359 1.877519 0.997387 28.243150 84.271382 0.571312 0.460850 -1.024167 0.023608 -0.015621 -0.020520 0.034964 0.028868 0.002536 -0.011406 0.033242 -0.220589 -0.075194 0.005031 0.070163 8.476890 6.258520 -2.388142 -0.254916 9.647498 0.742441 9.524650 0.010228 22 C 5.912447 2.199477 7.261608 0.633368 22.367131 0.24491611E+03 0.50680954E+04 7.437035 5.651750 -0.215357 1.998267 0.998907 22.167102 62.963390 0.605200 0.489080 -1.006191 0.036245 -0.061388 0.004148 0.071410 0.039870 0.060347 0.030071 0.087339 -0.028979 -0.057783 -0.045999 0.103782 8.501799 7.399884 -2.434852 -2.342036 10.784908 -0.771700 7.320604 -0.000401 23 C 5.269928 3.556913 7.235514 -0.061338 34.680126 0.47880097E+03 0.11472392E+05 9.276925 7.323582 0.036740 2.016503 0.999242 27.915797 79.670589 0.608533 0.420072 -1.067351 -0.016901 0.033054 0.016877 0.040780 0.019470 -0.009209 -0.002619 0.027683 0.024078 -0.028007 0.002942 0.025065 10.621431 7.830241 -4.906426 -0.887994 14.666741 0.693141 9.367311 0.025493 24 C 5.047158 4.203358 6.019205 0.044469 25.447647 0.37805373E+03 0.86263503E+04 7.658608 6.634604 -0.025303 1.994003 0.999144 27.407272 78.914199 0.614787 0.436624 -1.046372 -0.017738 0.027801 0.001795 0.033026 0.052027 -0.013256 0.034043 0.058777 -0.017360 -0.075579 0.012372 0.063208 8.015207 6.549481 -2.921738 -0.305411 9.206100 0.018850 8.290039 0.009801 25 C 4.401323 1.350590 12.194979 0.617690 23.916115 0.24989001E+03 0.51818131E+04 7.635539 5.638889 -0.195618 1.994978 0.999005 22.282282 62.750726 0.619019 0.477166 -1.015396 0.014420 0.039637 -0.054695 0.069069 0.005040 0.043373 -0.002946 0.147132 -0.116950 -0.057472 -0.048657 0.106130 8.749892 4.656313 0.640282 -1.413634 9.923157 0.192386 11.670206 -0.001530 26 C 4.015804 0.563316 13.401140 -0.069380 34.974079 0.49139575E+03 0.11883699E+05 9.354362 7.454208 -0.154780 1.951341 0.998756 28.459568 82.340564 0.597287 0.424036 -1.061904 -0.021400 -0.026245 0.017706 0.038213 -0.009638 0.008269 0.019474 -0.005523 -0.036637 -0.028425 0.006864 0.021561 10.529769 6.878260 3.291988 -1.180658 12.119027 -2.438001 12.592018 0.023029 27 C 7.190027 4.577924 0.576985 0.489908 23.277930 0.27813426E+03 0.58961551E+04 7.392197 5.887156 0.206962 2.122221 0.999439 23.055681 64.647006 0.618306 0.467292 -1.025535 -0.054271 -0.034500 0.072981 0.097271 -0.057462 -0.037367 0.044275 -0.159216 -0.155871 -0.090969 -0.048398 0.139367 8.191183 10.604790 2.070937 2.230954 5.623855 -0.412567 8.344904 0.060216 28 C 3.444695 9.075654 13.327204 -0.080151 30.285341 0.44616968E+03 0.10646768E+05 8.700104 7.259318 -0.177584 1.927029 0.998920 29.658323 88.291520 0.579516 0.442918 -1.039142 0.000840 0.002492 0.009881 0.010225 -0.045640 0.019178 0.006286 0.063435 -0.071755 -0.051640 -0.018059 0.069699 9.443624 6.822269 3.502355 -1.295093 11.959254 -1.535477 9.549349 -0.001175 29 C 6.294456 1.104139 0.169616 0.059035 26.094870 0.39568220E+03 0.92049419E+04 8.048061 6.973279 -0.401384 1.877508 0.997387 28.243379 84.272271 0.571311 0.460849 -1.024167 -0.023605 -0.015624 0.020525 0.034965 -0.028867 0.002534 0.011411 0.033244 -0.220595 -0.075197 0.005033 0.070164 8.476944 6.258559 2.388166 -0.254917 9.647568 -0.742443 9.524704 0.010224 30 C 4.463057 7.089377 -0.013047 0.633369 22.367048 0.24491502E+03 0.50680671E+04 7.437020 5.651740 -0.215350 1.998270 0.998907 22.167038 62.963170 0.605200 0.489080 -1.006190 -0.036244 -0.061389 -0.004150 0.071411 -0.039870 0.060347 -0.030072 0.087340 -0.028980 -0.057784 -0.045999 0.103782 8.501781 7.399867 2.434845 -2.342031 10.784884 0.771699 7.320591 -0.000400 31 C 5.105576 8.446813 0.013047 -0.061340 34.680162 0.47880161E+03 0.11472412E+05 9.276933 7.323588 0.036733 2.016501 0.999242 27.915814 79.670666 0.608532 0.420072 -1.067351 0.016901 0.033054 -0.016878 0.040781 -0.019473 -0.009209 0.002619 0.027682 0.024079 -0.028009 0.002942 0.025066 10.621439 7.830246 4.906431 -0.887992 14.666755 -0.693138 9.367315 0.025493 32 C 5.328346 9.093258 1.229356 0.044473 25.447614 0.37805291E+03 0.86263276E+04 7.658602 6.634596 -0.025311 1.994001 0.999144 27.407254 78.914145 0.614788 0.436624 -1.046372 0.017738 0.027801 -0.001794 0.033027 -0.052027 -0.013255 -0.034045 0.058779 -0.017361 -0.075581 0.012372 0.063209 8.015201 6.549476 2.921738 -0.305415 9.206099 -0.018854 8.290030 0.009802 33 C 1.628419 3.539310 4.946418 0.617690 23.916013 0.24988869E+03 0.51817783E+04 7.635515 5.638870 -0.195630 1.994976 0.999005 22.282222 62.750491 0.619020 0.477165 -1.015396 0.014420 -0.039642 -0.054692 0.069070 -0.005040 0.043373 0.002946 0.147130 -0.116942 -0.057471 -0.048656 0.106127 8.749865 4.656299 -0.640282 -1.413628 9.923124 -0.192383 11.670173 -0.001528 34 C 1.242901 4.326584 6.152579 -0.069383 34.973994 0.49139409E+03 0.11883648E+05 9.354345 7.454192 -0.154781 1.951342 0.998756 28.459516 82.340363 0.597288 0.424036 -1.061904 -0.021400 0.026245 0.017706 0.038213 0.009640 0.008268 -0.019474 -0.005522 -0.036656 -0.028428 0.006864 0.021564 10.529752 6.878246 -3.291982 -1.180655 12.119006 2.437999 12.592003 0.023026 35 C 2.360330 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8.903866 7.384444 0.467447 2.194504 0.997782 27.930868 73.537295 0.701040 0.358702 -1.140955 0.042763 0.049323 -0.006684 0.065621 -0.007355 0.023897 -0.027179 0.004583 -0.134398 -0.059547 0.015112 0.044435 9.788171 5.995665 -0.506826 -0.093544 16.484741 -1.106234 6.884108 0.097516 66 O 1.179746 0.634709 7.551551 -0.436648 34.689140 0.52374613E+03 0.12517671E+05 8.543142 7.204809 0.192214 2.134963 0.996325 26.444780 69.476626 0.689522 0.371668 -1.128332 0.012496 0.010441 0.068072 0.069993 -0.003025 0.010688 -0.018235 0.002593 -0.135035 -0.050940 0.019908 0.031032 9.513151 14.332940 -2.510143 2.561853 7.681686 -0.693135 6.524827 0.192261 67 O 1.765872 4.120230 3.848986 -0.545313 43.620096 0.55787251E+03 0.13491638E+05 9.773163 7.280558 0.481718 2.213494 0.996653 27.183538 70.913457 0.710806 0.356308 -1.144843 -0.040199 -0.060019 0.030214 0.078301 0.003113 0.013949 -0.030254 0.077822 -0.023016 -0.055654 0.008992 0.046662 11.506718 6.108247 0.561804 -1.526352 8.443400 -4.868758 19.968508 0.105506 68 O -0.153892 8.293270 6.223614 -0.551230 36.976760 0.55708795E+03 0.13516901E+05 8.817108 7.344967 0.246765 2.133234 0.996221 27.576411 72.915810 0.695129 0.363151 -1.135283 -0.027457 -0.042448 0.036798 0.062529 0.018149 0.013288 -0.010561 0.026773 0.053860 -0.036017 0.009915 0.026102 9.602139 6.904855 1.499116 -1.699272 12.201578 -4.583680 9.699984 0.119477 69 O -1.057753 7.914792 8.227117 -0.597792 38.262059 0.57054591E+03 0.13907900E+05 8.985820 7.385042 0.309674 2.147868 0.996002 27.943393 73.738882 0.700952 0.358465 -1.140482 0.022921 -0.013914 -0.053595 0.059928 0.022819 0.001880 0.030188 0.087357 0.069197 -0.069856 0.025845 0.044011 10.103053 11.879206 -3.487047 -4.678558 8.955251 2.523169 9.474701 0.050533 70 O 2.937253 0.434223 8.930227 -0.441927 31.226834 0.45980955E+03 0.10613542E+05 7.820170 6.634948 0.421487 2.208194 0.998635 25.915987 66.418648 0.739087 0.359028 -1.140718 -0.061602 0.017249 0.006149 0.064266 0.028508 0.034140 -0.015402 -0.046153 0.041622 -0.062077 0.029557 0.032520 8.492323 8.497259 -0.435272 3.858687 5.869951 0.170268 11.109758 0.162003 71 O 0.980866 7.174461 2.142530 -0.578438 37.900927 0.57007441E+03 0.13885464E+05 8.903817 7.384405 0.467495 2.194518 0.997782 27.930932 73.537269 0.701046 0.358699 -1.140958 -0.042767 0.049317 0.006686 0.065620 0.007355 0.023901 0.027174 0.004599 -0.134441 -0.059558 0.015119 0.044439 9.788117 5.995633 0.506821 -0.093543 16.484650 1.106226 6.884068 0.097548 72 O -0.463636 5.524609 14.194132 -0.436646 34.689110 0.52374563E+03 0.12517645E+05 8.543095 7.204771 0.192219 2.134964 0.996325 26.444862 69.476608 0.689529 0.371665 -1.128336 -0.012501 0.010437 -0.068069 0.069990 0.003021 0.010696 0.018243 0.002597 -0.135079 -0.050959 0.019918 0.031041 9.513096 14.332855 2.510126 2.561833 7.681644 0.693129 6.524789 0.192285 73 O 1.007031 9.010130 3.399575 -0.545317 43.620349 0.55787693E+03 0.13491757E+05 9.773137 7.280540 0.481724 2.213497 0.996653 27.183747 70.913781 0.710814 0.356303 -1.144848 0.040199 -0.060020 -0.030217 0.078303 -0.003120 0.013951 0.030272 0.077861 -0.022978 -0.055685 0.009010 0.046676 11.506684 6.108232 -0.561804 -1.526348 8.443377 4.868743 19.968443 0.105495 74 O 2.926795 3.403370 1.024947 -0.551232 36.976713 0.55708694E+03 0.13516882E+05 8.817146 7.344997 0.246724 2.133223 0.996221 27.576271 72.915651 0.695122 0.363155 -1.135279 0.027456 -0.042449 -0.036799 0.062529 -0.018136 0.013281 0.010555 0.026764 0.053844 -0.035998 0.009907 0.026092 9.602183 6.904887 -1.499124 -1.699282 12.201638 4.583704 9.700025 0.119458 75 O 1.773863 3.024892 13.518566 -0.597792 38.262097 0.57054669E+03 0.13907924E+05 8.985829 7.385048 0.309688 2.147872 0.996002 27.943410 73.738950 0.700952 0.358465 -1.140482 -0.022922 -0.013911 0.053594 0.059927 -0.022819 0.001879 -0.030185 0.087352 0.069201 -0.069852 0.025844 0.044008 10.103064 11.879217 3.487050 -4.678566 8.955261 -2.523175 9.474715 0.050535 76 O 5.381457 5.324123 12.815456 -0.441928 31.226920 0.45981115E+03 0.10613587E+05 7.820177 6.634952 0.421483 2.208191 0.998635 25.916053 66.418813 0.739088 0.359027 -1.140719 0.061603 0.017251 -0.006148 0.064268 -0.028512 0.034142 0.015406 -0.046162 0.041617 -0.062084 0.029564 0.032519 8.492330 8.497263 0.435267 3.858693 5.869952 -0.170273 11.109776 0.161995 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.945086 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= 1308 The rms potential error without charges in kcal/mol is= 3.12740 The rms potential error with partial charges in kcal/mol is= 1.16353 The RRMSE value at monopole order= 0.37205 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15035 The RRMSE value at monopole order with cloud penetration is= 0.36783 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65011 The RRMSE value at dipole order= 0.20788 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63052 The RRMSE value at dipole order with cloud penetration= 0.20161 ****************************************************** 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.