84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.724000 0.000000 0.000000 }, { 4.641740 10.882408 0.000000 }, { 4.514329 2.537892 13.643152 }] Eu 3.896834 5.828595 5.078390 1.348822 Eu 15.983235 7.591705 8.564762 1.348823 P 11.731520 3.747934 3.735495 0.843014 P 8.148549 9.672366 9.907657 0.843015 H 9.502480 5.416082 7.604693 0.122994 H 2.699073 2.088402 5.236242 0.119542 H 11.313371 4.677726 6.344066 0.116573 H 1.634297 2.204528 1.420252 0.109407 H 7.075980 4.986832 4.390366 0.120187 H 8.872903 4.151768 3.118825 0.110543 H 10.083443 1.438977 3.002858 0.109923 H 15.149493 8.768710 13.412583 0.123668 H 6.092793 5.132923 12.780905 0.119366 H 7.293940 10.734987 5.929314 0.116445 H 14.741655 10.074976 3.633171 0.126638 H 10.791817 5.874339 2.071030 0.117761 H 10.377589 8.004218 6.038459 0.122995 H 17.180996 11.331898 8.406910 0.119542 H 8.566698 8.742574 7.299086 0.116573 H 18.245772 11.215772 12.222900 0.109408 H 12.804089 8.433468 9.252786 0.120187 H 11.007166 9.268532 10.524327 0.110544 H 9.796626 11.981323 10.640294 0.109924 H 4.730576 4.651590 0.230569 0.123669 H 13.787276 8.287377 0.862247 0.119367 H 12.586129 2.685313 7.713838 0.116446 H 5.138414 3.345324 10.009981 0.126639 H 9.088252 7.545961 11.572122 0.117763 C 11.538617 3.984618 1.968707 -0.133938 C 9.378451 5.170882 6.696059 -0.094697 C 11.752474 1.985316 4.056109 -0.140525 C 10.284690 4.364519 4.601835 -0.132409 C 2.013003 1.507348 4.926542 -0.081437 C 10.453473 4.732032 5.945686 -0.067451 C 8.121709 5.254225 6.120318 -0.014468 C 12.009179 3.022990 1.087359 -0.087120 C 7.935932 4.902383 4.784653 -0.094955 C 9.007697 4.427840 4.017908 -0.097975 C 10.757098 1.116075 3.589513 -0.096148 C 15.962736 6.971315 12.876407 0.006047 C 15.928023 7.175180 11.386575 0.543982 C 10.992404 5.417216 0.105052 -0.098668 C 16.483830 5.791722 13.379839 -0.098483 C 5.625838 10.201888 4.882884 -0.012021 C 6.625855 11.059885 5.335837 -0.098098 C 15.395964 10.669666 3.981072 -0.092460 C 5.538959 8.813094 5.425882 0.577899 C 6.987071 5.803418 6.919807 0.573193 C 11.066348 5.194102 1.468003 -0.072318 C 8.341452 9.435682 11.674445 -0.133938 C 10.501618 8.249418 6.947093 -0.094697 C 8.127595 11.434984 9.587043 -0.140525 C 9.595379 9.055781 9.041317 -0.132410 C 17.867066 11.912952 8.716610 -0.081437 C 9.426596 8.688268 7.697466 -0.067451 C 11.758360 8.166075 7.522834 -0.014468 C 7.870890 10.397310 12.555793 -0.087119 C 11.944137 8.517917 8.858499 -0.094954 C 10.872372 8.992460 9.625244 -0.097975 C 9.122971 12.304225 10.053639 -0.096148 C 3.917333 6.448985 0.766745 0.006043 C 3.952046 6.245120 2.256577 0.543990 C 8.887665 8.003084 13.538100 -0.098667 C 3.396239 7.628578 0.263313 -0.098482 C 14.254231 3.218412 8.760268 -0.012020 C 13.254214 2.360415 8.307315 -0.098099 C 4.484105 2.750634 9.662080 -0.092460 C 14.341110 4.607206 8.217270 0.577897 C 12.892998 7.616882 6.723345 0.573192 C 8.813721 8.226198 12.175149 -0.072318 O 6.079756 6.611539 10.690774 -0.462354 O 7.232474 6.279267 8.056281 -0.486405 O 6.058154 8.630592 6.580092 -0.525946 O 15.030454 7.908306 10.864042 -0.533040 O 4.938641 7.941916 4.738267 -0.502849 O 5.813868 5.821639 6.432746 -0.593941 O 12.976709 4.374672 4.270307 -0.688305 O 13.800313 6.808761 2.952378 -0.462354 O 12.647595 7.141033 5.586871 -0.486405 O 13.821915 4.789708 7.063060 -0.525947 O 4.849615 5.511994 2.779110 -0.533042 O 14.941428 5.478384 8.904885 -0.502849 O 14.066201 7.598661 7.210406 -0.593940 O 6.903360 9.045628 9.372845 -0.688306 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 3.896834 5.828595 5.078390 1.348822 251.536789 0.61203994E+04 0.25156204E+06 27.670041 22.295562 0.389292 1.811486 0.999535 94.545555 257.118829 0.489274 0.304571 -1.274987 -0.024970 -0.017996 0.001877 0.030836 -0.041880 -0.004083 -0.000495 -0.103716 -0.252940 -0.084586 -0.024232 0.108818 34.643071 36.415520 10.612306 4.920444 29.028071 1.504873 38.485621 0.017438 2 Eu 15.983235 7.591705 8.564762 1.348823 251.536311 0.61203849E+04 0.25156129E+06 27.670008 22.295536 0.389283 1.811484 0.999535 94.545463 257.118481 0.489275 0.304571 -1.274987 0.024969 0.018004 -0.001874 0.030840 -0.041879 -0.004085 -0.000494 -0.103714 -0.252938 -0.084585 -0.024231 0.108816 34.643030 36.415484 10.612308 4.920437 29.028049 1.504877 38.485557 0.017434 3 P 11.731520 3.747934 3.735495 0.843014 111.304194 0.19059910E+04 0.63152088E+05 18.080485 13.407020 0.054714 1.800763 0.998595 54.843132 171.721927 0.522714 0.353651 -1.138198 0.087660 0.061667 0.036006 0.113064 -0.009068 0.013547 -0.003430 -0.044491 0.025122 -0.032210 0.009262 0.022948 23.188714 19.718885 1.220326 -2.178935 23.100670 -1.585315 26.746587 0.000605 4 P 8.148549 9.672366 9.907657 0.843015 111.304242 0.19059912E+04 0.63152100E+05 18.080491 13.407021 0.054714 1.800763 0.998595 54.843152 171.722013 0.522714 0.353651 -1.138198 -0.087660 -0.061667 -0.036006 0.113064 -0.009068 0.013546 -0.003430 -0.044491 0.025122 -0.032210 0.009262 0.022948 23.188726 19.718894 1.220326 -2.178937 23.100673 -1.585313 26.746613 0.000604 5 H 9.502480 5.416082 7.604693 0.122994 1.188109 0.90636628E+01 0.90669810E+02 1.775556 1.702749 -1.010519 2.400262 0.997935 3.368612 9.141906 0.510409 1.199579 -0.729471 0.008691 0.010393 0.040949 0.043132 -0.000675 0.010166 0.004082 0.017772 0.045586 -0.017246 -0.003605 0.020851 1.793128 1.629202 -0.026189 0.028487 1.565026 0.296953 2.185155 0.000581 6 H 2.699073 2.088402 5.236242 0.119542 1.218730 0.91159401E+01 0.91894596E+02 1.842086 1.733539 -1.127180 2.342659 0.996680 3.518400 9.782096 0.491497 1.236224 -0.719508 0.033066 0.022702 0.014594 0.042682 0.005430 0.011082 -0.000665 0.014573 -0.028930 -0.014922 -0.002959 0.017881 1.896090 1.922951 0.464815 0.270563 2.120526 0.145499 1.644794 0.000023 7 H 11.313371 4.677726 6.344066 0.116573 1.056014 0.75068520E+01 0.73407695E+02 1.782246 1.650655 -1.267896 2.276132 0.994958 3.761453 10.929076 0.460189 1.361088 -0.689775 0.036069 0.002584 0.019490 0.041079 -0.003613 0.004456 0.005428 0.012607 0.028347 -0.013788 0.001748 0.012040 1.879153 2.529520 -0.152395 0.352999 1.503519 0.010198 1.604422 0.000023 8 H 1.634297 2.204528 1.420252 0.109407 1.242603 0.92175767E+01 0.92155485E+02 1.793547 1.687519 -1.008079 2.390699 0.998157 3.383260 9.036297 0.528798 1.158542 -0.739384 0.019538 -0.036338 0.007435 0.041922 -0.014344 0.000473 0.003576 -0.019325 -0.006372 -0.016544 -0.002228 0.018772 1.835703 1.456997 -0.235996 0.087741 2.183902 -0.443436 1.866211 0.000033 9 H 7.075980 4.986832 4.390366 0.120187 1.115140 0.79025630E+01 0.77270272E+02 1.760998 1.628857 -1.098674 2.357392 0.996508 3.551911 9.892890 0.497545 1.259010 -0.712506 -0.034476 0.004296 -0.020800 0.040493 -0.001025 0.005979 0.006643 0.015867 0.013634 -0.013302 0.001487 0.011814 1.840151 2.508996 -0.200473 0.322990 1.399504 0.003704 1.611953 0.000289 10 H 8.872903 4.151768 3.118825 0.110543 1.267528 0.95164221E+01 0.96191394E+02 1.839583 1.733163 -1.004886 2.394758 0.997963 3.433773 9.311767 0.511926 1.183685 -0.733238 -0.014543 -0.011391 -0.039051 0.043200 -0.002284 0.010887 0.010124 0.016254 0.024846 -0.018402 -0.000273 0.018675 1.876217 1.644842 -0.047223 -0.037198 1.545372 0.295622 2.438438 0.000071 11 H 10.083443 1.438977 3.002858 0.109923 1.263306 0.95119425E+01 0.95855578E+02 1.817563 1.719121 -0.951119 2.423052 0.997782 3.385545 9.080414 0.521655 1.165131 -0.738284 -0.032597 0.008898 -0.024662 0.041832 0.003439 0.017970 -0.002375 0.004195 -0.021398 -0.020512 0.002046 0.018466 1.849828 1.860928 -0.243586 0.382702 1.836492 -0.292019 1.852063 0.000018 12 H 15.149493 8.768710 13.412583 0.123668 1.192899 0.89848712E+01 0.88964859E+02 1.728887 1.656425 -0.973944 2.419828 0.998316 3.245007 8.533523 0.540178 1.145151 -0.743967 -0.016622 0.035685 -0.011646 0.041053 -0.013812 -0.002610 0.000616 -0.023766 -0.000615 -0.018365 -0.000104 0.018470 1.733063 1.533160 -0.261909 0.127914 1.956300 -0.290927 1.709729 0.000168 13 H 6.092793 5.132923 12.780905 0.119366 1.148958 0.83806567E+01 0.81510222E+02 1.677365 1.590299 -0.937134 2.432400 0.998604 3.224385 8.390228 0.556495 1.131646 -0.746545 0.016317 -0.029444 -0.023900 0.041284 -0.014052 -0.000023 0.005417 -0.019412 0.002441 -0.017832 -0.000196 0.018028 1.707015 1.375003 -0.144441 -0.164935 1.775263 0.381766 1.970779 0.000305 14 H 7.293940 10.734987 5.929314 0.116445 1.140345 0.83154191E+01 0.82187556E+02 1.777643 1.664471 -1.100509 2.354315 0.996424 3.546338 9.867298 0.496003 1.249394 -0.715274 0.030071 -0.012665 0.023741 0.040352 -0.000310 0.012482 -0.002653 0.006727 -0.025696 -0.015632 0.001033 0.014598 1.838135 1.889904 -0.259291 0.493398 1.768130 -0.289775 1.856370 0.000224 15 H 14.741655 10.074976 3.633171 0.126638 1.134647 0.81675711E+01 0.79598799E+02 1.722411 1.614599 -0.925346 2.448211 0.998687 3.264316 8.741096 0.525079 1.196927 -0.729946 -0.029508 -0.026079 -0.016038 0.042522 0.006957 0.013793 -0.001662 0.005624 -0.012861 -0.016189 -0.000062 0.016251 1.771152 1.751085 0.453377 0.247796 2.037521 0.192673 1.524849 0.000331 16 H 10.791817 5.874339 2.071030 0.117761 1.213365 0.90493723E+01 0.90436148E+02 1.804711 1.704553 -0.882004 2.465786 0.998563 3.325322 9.002006 0.509036 1.204020 -0.729241 -0.008077 0.036511 0.024646 0.044785 -0.012062 0.002261 0.006144 -0.027231 0.009759 -0.020611 0.002363 0.018247 1.854811 1.564844 -0.165313 -0.261001 1.842323 0.405739 2.157267 0.000081 17 H 10.377589 8.004218 6.038459 0.122995 1.188105 0.90636261E+01 0.90669379E+02 1.775555 1.702748 -1.010512 2.400266 0.997935 3.368605 9.141893 0.510408 1.199582 -0.729470 -0.008691 -0.010393 -0.040949 0.043132 -0.000675 0.010165 0.004082 0.017772 0.045586 -0.017246 -0.003605 0.020851 1.793127 1.629201 -0.026189 0.028487 1.565025 0.296953 2.185153 0.000581 18 H 17.180996 11.331898 8.406910 0.119542 1.218728 0.91159190E+01 0.91894317E+02 1.842083 1.733536 -1.127179 2.342659 0.996680 3.518396 9.782077 0.491497 1.236222 -0.719509 -0.033066 -0.022702 -0.014594 0.042682 0.005430 0.011082 -0.000665 0.014573 -0.028930 -0.014922 -0.002959 0.017881 1.896087 1.922948 0.464814 0.270562 2.120522 0.145499 1.644791 0.000023 19 H 8.566698 8.742574 7.299086 0.116573 1.056016 0.75068659E+01 0.73407871E+02 1.782249 1.650657 -1.267898 2.276131 0.994958 3.761457 10.929093 0.460188 1.361089 -0.689775 -0.036069 -0.002583 -0.019490 0.041079 -0.003613 0.004456 0.005428 0.012607 0.028347 -0.013788 0.001748 0.012040 1.879156 2.529523 -0.152395 0.352999 1.503520 0.010198 1.604423 0.000023 20 H 18.245772 11.215772 12.222900 0.109408 1.242601 0.92175546E+01 0.92155200E+02 1.793544 1.687516 -1.008077 2.390700 0.998157 3.383257 9.036283 0.528799 1.158541 -0.739384 -0.019538 0.036338 -0.007435 0.041922 -0.014344 0.000473 0.003576 -0.019325 -0.006372 -0.016544 -0.002228 0.018772 1.835700 1.456995 -0.235995 0.087741 2.183897 -0.443435 1.866207 0.000034 21 H 12.804089 8.433468 9.252786 0.120187 1.115140 0.79025557E+01 0.77270160E+02 1.760995 1.628855 -1.098675 2.357391 0.996508 3.551908 9.892869 0.497546 1.259008 -0.712507 0.034476 -0.004296 0.020800 0.040493 -0.001025 0.005979 0.006643 0.015867 0.013634 -0.013302 0.001487 0.011814 1.840148 2.508991 -0.200473 0.322990 1.399502 0.003704 1.611950 0.000289 22 H 11.007166 9.268532 10.524327 0.110544 1.267528 0.95164245E+01 0.96191415E+02 1.839582 1.733162 -1.004887 2.394757 0.997963 3.433774 9.311767 0.511927 1.183684 -0.733239 0.014543 0.011391 0.039051 0.043200 -0.002284 0.010887 0.010124 0.016254 0.024846 -0.018402 -0.000273 0.018675 1.876216 1.644841 -0.047223 -0.037198 1.545371 0.295622 2.438437 0.000071 23 H 9.796626 11.981323 10.640294 0.109924 1.263308 0.95119650E+01 0.95855869E+02 1.817566 1.719123 -0.951121 2.423051 0.997782 3.385548 9.080427 0.521654 1.165131 -0.738284 0.032596 -0.008898 0.024662 0.041832 0.003439 0.017970 -0.002375 0.004195 -0.021398 -0.020512 0.002046 0.018466 1.849831 1.860931 -0.243587 0.382703 1.836495 -0.292020 1.852066 0.000018 24 H 4.730576 4.651590 0.230569 0.123669 1.192901 0.89848937E+01 0.88965122E+02 1.728887 1.656425 -0.973953 2.419823 0.998316 3.245013 8.533536 0.540179 1.145149 -0.743968 0.016622 -0.035686 0.011646 0.041053 -0.013812 -0.002611 0.000616 -0.023767 -0.000617 -0.018366 -0.000105 0.018470 1.733063 1.533160 -0.261909 0.127914 1.956300 -0.290927 1.709730 0.000169 25 H 13.787276 8.287377 0.862247 0.119367 1.148958 0.83806529E+01 0.81510177E+02 1.677364 1.590298 -0.937135 2.432400 0.998604 3.224385 8.390228 0.556495 1.131646 -0.746545 -0.016317 0.029444 0.023900 0.041284 -0.014052 -0.000023 0.005417 -0.019412 0.002441 -0.017832 -0.000196 0.018028 1.707014 1.375003 -0.144440 -0.164935 1.775262 0.381765 1.970778 0.000305 26 H 12.586129 2.685313 7.713838 0.116446 1.140344 0.83154077E+01 0.82187402E+02 1.777640 1.664469 -1.100509 2.354315 0.996424 3.546335 9.867282 0.496004 1.249392 -0.715274 -0.030071 0.012665 -0.023741 0.040352 -0.000310 0.012482 -0.002653 0.006727 -0.025696 -0.015632 0.001033 0.014598 1.838132 1.889901 -0.259290 0.493396 1.768128 -0.289775 1.856367 0.000224 27 H 5.138414 3.345324 10.009981 0.126639 1.134642 0.81675243E+01 0.79598219E+02 1.722405 1.614594 -0.925340 2.448215 0.998687 3.264307 8.741062 0.525080 1.196926 -0.729947 0.029508 0.026079 0.016038 0.042521 0.006957 0.013793 -0.001662 0.005624 -0.012861 -0.016189 -0.000061 0.016251 1.771145 1.751078 0.453374 0.247795 2.037513 0.192672 1.524844 0.000331 28 H 9.088252 7.545961 11.572122 0.117763 1.213358 0.90493102E+01 0.90435346E+02 1.804702 1.704545 -0.882000 2.465788 0.998563 3.325313 9.001964 0.509039 1.204017 -0.729241 0.008077 -0.036511 -0.024646 0.044785 -0.012062 0.002261 0.006144 -0.027231 0.009759 -0.020611 0.002363 0.018247 1.854802 1.564837 -0.165311 -0.260999 1.842313 0.405736 2.157255 0.000081 29 C 11.538617 3.984618 1.968707 -0.133938 40.173842 0.55107852E+03 0.13709714E+05 10.359602 7.932939 -0.257094 1.902304 0.997474 30.025730 88.010345 0.574917 0.428239 -1.059657 0.019394 0.024079 -0.071199 0.077622 0.018499 0.010038 0.005470 0.031758 -0.000366 -0.024347 -0.004574 0.028921 12.706858 6.342461 -1.665720 -0.681043 10.698850 -1.518567 21.079263 0.011468 30 C 9.378451 5.170882 6.696059 -0.094697 32.647185 0.41416416E+03 0.96377195E+04 8.938248 6.825063 0.034501 1.990371 0.999611 28.878141 83.104825 0.624068 0.421767 -1.058819 0.002911 0.002139 -0.023932 0.024203 0.010629 0.011304 -0.009717 -0.026131 0.055253 -0.030101 0.006064 0.024037 10.664637 16.228967 -3.125857 -1.977111 6.500243 2.378843 9.264700 0.001849 31 C 11.752474 1.985316 4.056109 -0.140525 41.639762 0.56480239E+03 0.14110737E+05 10.511169 7.971988 -0.244847 1.898369 0.998124 30.231781 88.247753 0.581012 0.421957 -1.065620 0.006288 -0.073236 0.023966 0.077313 0.009785 -0.017443 0.000774 -0.008757 0.024299 -0.022798 0.002501 0.020297 12.854333 9.421510 0.671045 2.978717 19.812739 -3.445428 9.328751 0.008535 32 C 10.284690 4.364519 4.601835 -0.132409 39.941524 0.55967343E+03 0.13954197E+05 10.231360 7.951306 -0.190941 1.919718 0.998092 30.028625 87.636456 0.579912 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0.42602353E+03 0.98825676E+04 9.545586 6.836150 0.081591 2.035765 0.999338 26.838096 74.585218 0.641873 0.411359 -1.076379 0.037853 -0.009939 -0.027052 0.047576 0.007280 0.002086 -0.006401 -0.019477 -0.015032 -0.012253 -0.003843 0.016096 12.104503 18.290883 -4.087344 -3.199301 6.956520 3.137053 11.066106 0.004323 36 C 12.009179 3.022990 1.087359 -0.087120 32.753220 0.40879710E+03 0.94808294E+04 8.903734 6.747722 0.149252 2.022601 0.999815 28.931050 83.087526 0.632310 0.417674 -1.061518 0.003273 0.032535 -0.017142 0.036920 -0.013420 0.010480 0.006589 -0.009509 -0.145314 -0.050951 0.012489 0.038462 10.583135 5.072209 -1.254296 -0.442544 8.973538 -1.415391 17.703658 -0.000459 37 C 7.935932 4.902383 4.784653 -0.094955 33.908302 0.42732708E+03 0.10005752E+05 9.139887 6.921583 0.090789 2.006805 0.999689 28.934927 83.081796 0.622207 0.420418 -1.061399 0.030238 0.005171 0.000435 0.030680 0.004369 0.022358 -0.004472 0.000020 -0.029045 -0.027123 0.005976 0.021147 10.701292 14.711040 -3.287561 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3.981072 -0.092460 33.044295 0.40856592E+03 0.94422570E+04 8.911108 6.716588 0.150544 2.027058 0.999730 28.509082 80.837373 0.640068 0.414063 -1.067416 0.016056 0.017292 0.010170 0.025695 0.017383 0.002505 0.014882 0.026285 -0.005085 -0.027179 0.001311 0.025869 10.460007 7.351683 0.672869 2.345150 16.367735 -3.109426 7.660604 0.003318 47 C 5.538959 8.813094 5.425882 0.577899 25.165354 0.25639709E+03 0.53329462E+04 7.878023 5.648674 -0.041273 2.041435 0.999255 22.390316 62.456685 0.631017 0.466671 -1.024518 -0.000288 -0.063972 0.026277 0.069159 -0.042043 -0.045148 0.014978 0.133903 -0.108794 -0.061262 -0.051127 0.112389 9.744581 6.257698 2.088492 2.059365 14.211275 -1.670254 8.764769 -0.006002 48 C 6.987071 5.803418 6.919807 0.573193 24.795775 0.25753041E+03 0.53736488E+04 7.857577 5.689711 -0.044561 2.038236 0.999425 22.625355 63.646229 0.622705 0.471393 -1.019809 -0.052428 0.022075 0.026047 0.062565 0.034267 0.000301 -0.069305 -0.106747 -0.046634 -0.071392 -0.036311 0.107702 9.787591 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0.42962275E+03 0.99761006E+04 9.616565 6.843387 0.005839 2.006558 0.999188 26.910014 74.555303 0.645277 0.408777 -1.079257 0.002010 -0.045251 0.017145 0.048432 -0.005436 -0.008820 0.016469 0.000559 0.033601 -0.015891 -0.008886 0.024778 12.129600 8.389003 1.991550 2.344292 19.571637 -4.194946 8.428161 0.012754 66 C 13.254214 2.360415 8.307315 -0.098099 34.250578 0.42644361E+03 0.99844580E+04 9.204697 6.913539 0.075691 2.000577 0.999686 29.020398 83.449020 0.622404 0.420311 -1.060982 0.017821 -0.017120 0.014088 0.028445 -0.017314 0.002320 0.003343 0.039488 0.024966 -0.030819 0.008647 0.022172 10.994022 8.388030 1.569960 2.498612 17.014097 -2.748043 7.579938 0.007767 67 C 4.484105 2.750634 9.662080 -0.092460 33.044251 0.40856533E+03 0.94422395E+04 8.911101 6.716584 0.150547 2.027059 0.999730 28.509050 80.837252 0.640068 0.414063 -1.067415 -0.016056 -0.017292 -0.010170 0.025695 0.017383 0.002504 0.014883 0.026283 -0.005084 -0.027179 0.001311 0.025868 10.459999 7.351675 0.672865 2.345147 16.367723 -3.109426 7.660599 0.003318 68 C 14.341110 4.607206 8.217270 0.577897 25.165296 0.25639643E+03 0.53329293E+04 7.878014 5.648668 -0.041275 2.041435 0.999254 22.390282 62.456578 0.631017 0.466672 -1.024518 0.000288 0.063971 -0.026278 0.069159 -0.042042 -0.045147 0.014977 0.133903 -0.108792 -0.061261 -0.051126 0.112388 9.744569 6.257691 2.088489 2.059362 14.211255 -1.670251 8.764759 -0.006004 69 C 12.892998 7.616882 6.723345 0.573192 24.795732 0.25752990E+03 0.53736355E+04 7.857569 5.689705 -0.044564 2.038236 0.999425 22.625330 63.646142 0.622705 0.471393 -1.019809 0.052428 -0.022075 -0.026046 0.062565 0.034267 0.000301 -0.069304 -0.106744 -0.046633 -0.071391 -0.036310 0.107700 9.787580 14.430588 -2.366366 -1.706113 6.160683 2.465203 8.771468 -0.004756 70 C 8.813721 8.226198 12.175149 -0.072318 31.886488 0.41674524E+03 0.97228270E+04 8.817281 6.860297 0.025074 1.990265 0.999333 28.857435 83.431557 0.619923 0.423493 -1.056653 -0.030551 0.012621 0.022318 0.039884 -0.008583 0.003568 0.028883 -0.010544 -0.096936 -0.045691 0.009974 0.035717 10.356896 5.543402 -1.255255 -0.437873 8.369785 -1.326366 17.157500 0.001285 71 O 6.079756 6.611539 10.690774 -0.462354 30.609959 0.47086308E+03 0.10965847E+05 7.849376 6.761394 0.354910 2.180314 0.997217 26.509401 68.905772 0.722353 0.364090 -1.133371 -0.005632 0.003972 0.011475 0.013386 0.005175 -0.028637 0.026692 0.040612 -0.061839 -0.050784 0.006522 0.044262 8.927733 7.523942 -0.361349 -2.479981 6.366151 1.543255 12.893105 0.193571 72 O 7.232474 6.279267 8.056281 -0.486405 31.511980 0.48542070E+03 0.11383807E+05 7.967342 6.866594 0.275293 2.158885 0.995974 26.567209 69.148697 0.717036 0.364247 -1.133991 0.011329 -0.014462 -0.009115 0.020508 0.031850 0.009737 0.006483 -0.060861 0.098021 -0.060831 0.020284 0.040547 8.865874 7.795078 -0.169761 -0.612756 7.286209 3.297516 11.516335 0.135993 73 O 6.058154 8.630592 6.580092 -0.525946 38.745990 0.58904874E+03 0.14456215E+05 9.132758 7.559694 0.240411 2.135512 0.996232 27.372070 72.185672 0.685984 0.363822 -1.137655 0.011161 -0.006498 -0.046325 0.048092 -0.022750 0.011186 0.015472 0.051626 0.084361 -0.052688 0.018632 0.034056 10.439967 8.450087 -0.233530 3.365364 9.347079 -3.245561 13.522733 0.148309 74 O 15.030454 7.908306 10.864042 -0.533040 29.316960 0.45491614E+03 0.10468259E+05 7.437977 6.506294 0.701345 2.274647 0.998590 26.988242 68.967927 0.762774 0.348953 -1.149334 0.012671 -0.018706 0.028189 0.036126 -0.016520 0.042289 -0.018890 0.009945 -0.105770 -0.058789 0.001414 0.057375 8.118529 8.496444 -1.851489 2.654188 6.170998 -1.575317 9.688145 0.147731 75 O 4.938641 7.941916 4.738267 -0.502849 38.326696 0.54277580E+03 0.13099565E+05 9.181762 7.311818 0.148830 2.105193 0.996755 27.303779 72.278712 0.687081 0.369370 -1.129150 0.014452 0.033478 0.011628 0.038273 -0.006315 0.008723 0.034837 0.046329 -0.006634 -0.049792 0.021667 0.028125 10.994011 8.796669 4.975620 2.358648 15.342606 3.317513 8.842758 0.150275 76 O 5.813868 5.821639 6.432746 -0.593941 44.844523 0.65899189E+03 0.16695396E+05 10.152352 8.038971 0.033436 2.037446 0.997171 29.137227 79.036203 0.657412 0.367750 -1.130352 0.054896 0.005547 0.026706 0.061299 0.021024 0.013342 -0.037818 0.003165 -0.039801 -0.052260 0.014450 0.037810 12.435011 21.596956 -0.583772 2.568578 7.454765 0.096252 8.253312 0.115128 77 O 12.976709 4.374672 4.270307 -0.688305 47.899981 0.74455820E+03 0.19436405E+05 10.685655 8.604272 -0.187033 1.970211 0.994067 30.020542 82.502474 0.629257 0.372873 -1.127108 -0.014416 0.004673 0.008005 0.017139 0.017663 0.019952 0.003077 0.023913 -0.037329 -0.024265 -0.011041 0.035307 12.813733 15.628834 6.488834 3.012386 12.505530 1.969499 10.306836 0.009374 78 O 13.800313 6.808761 2.952378 -0.462354 30.610097 0.47086555E+03 0.10965919E+05 7.849398 6.761410 0.354907 2.180312 0.997217 26.509474 68.906010 0.722352 0.364090 -1.133371 0.005633 -0.003974 -0.011471 0.013384 0.005186 -0.028640 0.026695 0.040605 -0.061840 -0.050791 0.006531 0.044260 8.927760 7.523960 -0.361348 -2.479991 6.366167 1.543260 12.893155 0.193574 79 O 12.647595 7.141033 5.586871 -0.486405 31.511969 0.48542040E+03 0.11383802E+05 7.967360 6.866608 0.275283 2.158883 0.995974 26.567134 69.148594 0.717033 0.364249 -1.133989 -0.011331 0.014462 0.009116 0.020510 0.031851 0.009737 0.006483 -0.060844 0.098007 -0.060823 0.020280 0.040544 8.865897 7.795099 -0.169763 -0.612761 7.286226 3.297526 11.516365 0.135992 80 O 13.821915 4.789708 7.063060 -0.525947 38.745985 0.58904871E+03 0.14456214E+05 9.132757 7.559693 0.240409 2.135512 0.996232 27.372069 72.185665 0.685985 0.363822 -1.137655 -0.011161 0.006496 0.046325 0.048091 -0.022749 0.011188 0.015474 0.051626 0.084368 -0.052689 0.018630 0.034059 10.439965 8.450086 -0.233529 3.365364 9.347078 -3.245558 13.522732 0.148306 81 O 4.849615 5.511994 2.779110 -0.533042 29.317153 0.45491990E+03 0.10468358E+05 7.437964 6.506282 0.701369 2.274651 0.998590 26.988535 68.968539 0.762782 0.348949 -1.149338 -0.012674 0.018707 -0.028181 0.036122 -0.016513 0.042310 -0.018899 0.009934 -0.105813 -0.058819 0.001429 0.057390 8.118514 8.496429 -1.851487 2.654185 6.170988 -1.575316 9.688126 0.147731 82 O 14.941428 5.478384 8.904885 -0.502849 38.326657 0.54277499E+03 0.13099548E+05 9.181784 7.311835 0.148819 2.105189 0.996755 27.303688 72.278595 0.687077 0.369372 -1.129148 -0.014452 -0.033481 -0.011626 0.038275 -0.006318 0.008726 0.034826 0.046322 -0.006612 -0.049780 0.021659 0.028121 10.994040 8.796690 4.975635 2.358653 15.342649 3.317520 8.842779 0.150278 83 O 14.066201 7.598661 7.210406 -0.593940 44.844493 0.65899136E+03 0.16695381E+05 10.152356 8.038974 0.033436 2.037446 0.997171 29.137200 79.036164 0.657411 0.367750 -1.130351 -0.054898 -0.005547 -0.026706 0.061300 0.021023 0.013341 -0.037816 0.003165 -0.039784 -0.052256 0.014449 0.037808 12.435017 21.596967 -0.583771 2.568580 7.454768 0.096252 8.253317 0.115130 84 O 6.903360 9.045628 9.372845 -0.688306 47.900068 0.74455969E+03 0.19436453E+05 10.685668 8.604280 -0.187034 1.970210 0.994067 30.020572 82.502582 0.629257 0.372873 -1.127108 0.014416 -0.004673 -0.008006 0.017139 0.017663 0.019953 0.003078 0.023913 -0.037330 -0.024265 -0.011042 0.035307 12.813751 15.628858 6.488844 3.012393 12.505543 1.969505 10.306851 0.009373 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.989878 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= 103058 The rms potential error without charges in kcal/mol is= 3.17302 The rms potential error with partial charges in kcal/mol is= 0.81954 The RRMSE value at monopole order= 0.25828 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.83118 The RRMSE value at monopole order with cloud penetration is= 0.26195 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24112 The RRMSE value at dipole order= 0.07599 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23167 The RRMSE value at dipole order with cloud penetration= 0.07301 ****************************************************** 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.