50 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.613000 0.000000 0.000000 }, { 1.997743 9.922898 0.000000 }, { 3.500472 4.041564 9.721701 }] Eu 4.502871 2.002799 3.370903 1.353585 Eu 9.608344 11.961663 6.350798 1.353556 H 7.504159 8.397326 3.087612 0.120851 H 7.688460 7.593317 6.970460 0.122536 H 8.966592 1.959162 1.170493 0.105828 H 8.585446 8.807028 0.194434 0.120630 H 6.403218 8.012359 8.902162 0.115730 H 9.033979 4.754764 2.226270 0.116785 H 6.607056 5.567136 6.634089 0.120855 H 6.422755 6.371145 2.751241 0.122540 H 5.144623 12.005300 8.551208 0.105823 H 5.525769 5.157434 9.527267 0.120639 H 7.707997 5.952103 0.819539 0.115729 H 5.077236 9.209698 7.495431 0.116779 C 8.314268 9.517550 5.343047 0.585972 C 7.634227 8.205477 5.094171 -0.004868 C 7.312039 7.838659 3.806046 -0.106797 C 7.417072 7.353941 6.113006 -0.090962 C 6.518063 1.086410 1.632274 0.560945 C 7.604029 0.508036 0.797179 -0.011805 C 8.824746 1.172698 0.694129 -0.095144 C 9.394950 9.258124 0.114716 -0.099293 C 2.671770 3.381450 1.775183 0.567159 C 1.789531 4.208903 0.853565 -0.004086 C 5.628878 8.409532 9.229783 -0.087308 C 9.263751 4.831824 1.327984 -0.100468 C 5.796947 4.446912 4.378654 0.586042 C 6.476988 5.758985 4.627530 -0.004874 C 6.799176 6.125803 5.915655 -0.106796 C 6.694143 6.610521 3.608695 -0.090961 C 7.593152 12.878052 8.089427 0.560894 C 6.507186 13.456426 8.924522 -0.011790 C 5.286469 12.791764 9.027572 -0.095136 C 4.716265 4.706338 9.606985 -0.099281 C 11.439445 10.583012 7.946518 0.567061 C 12.321684 9.755559 8.868136 -0.004118 C 8.482337 5.554930 0.491918 -0.087272 C 4.847464 9.132638 8.393717 -0.100426 O 8.031124 10.546928 4.646973 -0.611689 O 9.127236 9.594218 6.284108 -0.498109 O 6.710033 2.145257 2.281683 -0.488054 O 7.415824 10.388934 1.712964 -0.511141 O 2.338075 3.225527 2.956369 -0.549812 O 3.701866 2.864891 1.272571 -0.510510 O 6.080091 3.417534 5.074728 -0.611746 O 4.983979 4.370244 3.437593 -0.498191 O 7.401182 11.819205 7.440018 -0.488042 O 6.695391 3.575528 8.008737 -0.511157 O 11.773140 10.738935 6.765332 -0.549700 O 10.409349 11.099571 8.449130 -0.510404 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 4.502871 2.002799 3.370903 1.353585 184.777858 0.51984305E+04 0.20532180E+06 22.723010 20.588360 0.600251 1.883618 0.998630 92.789578 248.157204 0.507155 0.305775 -1.272486 -0.002422 -0.012820 0.011009 0.017071 0.153668 -0.082306 -0.009723 0.020799 0.100655 -0.182709 0.011366 0.171343 25.135995 26.421325 -6.690801 5.676944 24.939894 -2.398580 24.046767 0.028612 2 Eu 9.608344 11.961663 6.350798 1.353556 184.772733 0.51982762E+04 0.20531430E+06 22.722701 20.588166 0.599903 1.883531 0.998630 92.787795 248.152029 0.507153 0.305779 -1.272481 0.002396 0.012779 -0.010997 0.017029 0.153640 -0.082293 -0.009745 0.020846 0.100690 -0.182675 0.011350 0.171326 25.135544 26.420694 -6.690515 5.676608 24.939497 -2.398373 24.046440 0.028560 3 H 7.504159 8.397326 3.087612 0.120851 0.997866 0.68630163E+01 0.65093588E+02 1.662674 1.538867 -1.086279 2.362399 0.997485 3.512860 9.789140 0.499074 1.293953 -0.704246 0.008259 0.018304 -0.031582 0.037426 0.010129 0.002206 0.000632 0.000814 0.030233 -0.015222 0.004383 0.010839 1.726329 1.335560 0.206680 -0.201103 1.868334 -0.466925 1.975093 0.000030 4 H 7.688460 7.593317 6.970460 0.122536 1.044118 0.74125592E+01 0.70937572E+02 1.664377 1.565299 -0.822921 2.496208 0.999433 3.269794 8.849491 0.516345 1.239532 -0.719230 0.014157 0.007412 0.036376 0.039732 0.002763 0.006417 -0.001257 -0.013065 0.040186 -0.015281 0.000395 0.014886 1.703441 1.421122 0.119391 0.125430 1.519697 0.238133 2.169503 0.000137 5 H 8.966592 1.959162 1.170493 0.105828 1.100536 0.80042920E+01 0.79352849E+02 1.801206 1.680837 -1.463994 2.175783 0.992563 3.916056 11.369835 0.466774 1.323608 -0.696225 0.004709 0.029128 0.019398 0.035311 0.001911 0.000253 0.010123 0.000187 -0.005656 -0.010830 0.000843 0.009987 1.856106 1.613853 0.232556 0.009461 2.320469 0.452284 1.633997 0.000679 6 H 8.585446 8.807028 0.194434 0.120630 1.012871 0.72792109E+01 0.70362616E+02 1.704511 1.605169 -1.260571 2.285002 0.994778 3.650871 10.413935 0.477375 1.327359 -0.696810 -0.033436 -0.017242 0.003575 0.037789 0.008014 -0.004809 0.001658 0.005440 -0.017961 -0.010103 -0.001864 0.011967 1.747383 2.076855 0.386784 -0.112898 1.734275 0.054937 1.431019 0.000681 7 H 6.403218 8.012359 8.902162 0.115730 1.003637 0.71151201E+01 0.67856285E+02 1.654019 1.557658 -0.974903 2.417433 0.998296 3.422419 9.453759 0.502233 1.278772 -0.708823 0.033203 -0.012985 -0.013597 0.038157 -0.007560 -0.007759 0.001500 0.010479 -0.003712 -0.009543 -0.004166 0.013710 1.693305 1.924725 -0.349058 -0.265951 1.543060 0.096835 1.612129 0.000806 8 H 9.033979 4.754764 2.226270 0.116785 1.126400 0.83156131E+01 0.82468841E+02 1.789582 1.687824 -1.061912 2.378696 0.997089 3.545180 9.990765 0.480750 1.284670 -0.707911 -0.009690 -0.003132 0.034004 0.035496 -0.003664 -0.005104 -0.001664 0.011917 0.027597 -0.012045 0.000329 0.011715 1.823951 1.586800 -0.072091 -0.259435 1.523249 -0.081201 2.361804 0.000565 9 H 6.607056 5.567136 6.634089 0.120855 0.997856 0.68629384E+01 0.65092686E+02 1.662666 1.538860 -1.086299 2.362391 0.997485 3.512843 9.789091 0.499074 1.293956 -0.704245 -0.008259 -0.018304 0.031583 0.037426 0.010129 0.002206 0.000631 0.000817 0.030240 -0.015223 0.004383 0.010841 1.726320 1.335553 0.206678 -0.201101 1.868322 -0.466920 1.975084 0.000047 10 H 6.422755 6.371145 2.751241 0.122540 1.044129 0.74126529E+01 0.70938558E+02 1.664372 1.565295 -0.822981 2.496176 0.999433 3.269809 8.849482 0.516354 1.239511 -0.719234 -0.014155 -0.007411 -0.036377 0.039731 0.002760 0.006417 -0.001258 -0.013066 0.040196 -0.015283 0.000393 0.014890 1.703434 1.421119 0.119390 0.125430 1.519693 0.238131 2.169490 0.000138 11 H 5.144623 12.005300 8.551208 0.105823 1.100485 0.80038034E+01 0.79346592E+02 1.801139 1.680778 -1.463906 2.175831 0.992563 3.915893 11.369166 0.466787 1.323597 -0.696228 -0.004704 -0.029127 -0.019400 0.035311 0.001907 0.000247 0.010127 0.000190 -0.005650 -0.010834 0.000847 0.009987 1.856036 1.613791 0.232538 0.009460 2.320375 0.452261 1.633943 0.000680 12 H 5.525769 5.157434 9.527267 0.120639 1.012822 0.72787895E+01 0.70357757E+02 1.704483 1.605144 -1.260481 2.285054 0.994779 3.650798 10.413781 0.477368 1.327395 -0.696803 0.033438 0.017239 -0.003577 0.037790 0.008010 -0.004811 0.001661 0.005443 -0.017961 -0.010105 -0.001859 0.011964 1.747354 2.076822 0.386775 -0.112897 1.734244 0.054934 1.430997 0.000695 13 H 7.707997 5.952103 0.819539 0.115729 1.003526 0.71141283E+01 0.67844551E+02 1.653921 1.557569 -0.974630 2.417576 0.998298 3.422183 9.452989 0.502237 1.278804 -0.708817 -0.033207 0.012989 0.013592 0.038160 -0.007567 -0.007753 0.001495 0.010483 -0.003714 -0.009550 -0.004159 0.013709 1.693203 1.924611 -0.349033 -0.265926 1.542974 0.096828 1.612025 0.000793 14 H 5.077236 9.209698 7.495431 0.116779 1.126249 0.83141695E+01 0.82450808E+02 1.789428 1.687685 -1.061618 2.378847 0.997093 3.544852 9.989561 0.480767 1.284680 -0.707910 0.009686 0.003138 -0.034008 0.035499 -0.003668 -0.005097 -0.001672 0.011916 0.027608 -0.012050 0.000337 0.011712 1.823793 1.586662 -0.072077 -0.259400 1.523124 -0.081196 2.361592 0.000563 15 C 8.314268 9.517550 5.343047 0.585972 24.114464 0.24894357E+03 0.51379307E+04 7.662920 5.577667 0.027741 2.070436 0.999470 22.056459 61.211957 0.633262 0.468636 -1.023829 0.027184 0.054137 -0.000213 0.060579 -0.036189 -0.090701 0.013829 0.078935 0.128596 -0.082251 -0.045992 0.128242 9.132680 6.775262 2.539242 2.428002 12.919629 -0.118018 7.703148 -0.005057 16 C 7.634227 8.205477 5.094171 -0.004868 35.115905 0.40436752E+03 0.92571183E+04 9.236998 6.643744 0.071681 2.035832 0.999241 26.404912 72.858658 0.653621 0.409337 -1.077885 -0.012975 -0.040157 -0.005343 0.042538 -0.013297 0.002159 0.002901 0.026327 -0.032152 -0.015789 -0.008302 0.024092 11.215215 6.707362 4.881311 0.569285 15.977263 0.638436 10.961020 0.031262 17 C 7.312039 7.838659 3.806046 -0.106797 33.176761 0.41853636E+03 0.97522044E+04 9.013078 6.866465 0.130863 2.023123 0.999732 28.711093 82.322985 0.622260 0.422439 -1.059793 -0.001214 -0.025756 0.008328 0.027097 -0.002527 0.000700 -0.015756 0.025350 0.028250 -0.024789 0.007768 0.017021 10.355070 6.205155 3.853874 0.340294 13.733475 0.739258 11.126581 0.005727 18 C 7.417072 7.353941 6.113006 -0.090962 31.662876 0.39286022E+03 0.90202536E+04 8.746449 6.658588 0.161311 2.039050 0.999762 28.265877 80.746408 0.630330 0.423212 -1.058127 -0.002257 -0.018572 -0.021887 0.028793 -0.013440 0.003878 0.008863 0.029916 0.050974 -0.030568 0.011587 0.018981 10.049533 6.297921 3.969155 -0.089621 13.780429 -0.380981 10.070250 0.009653 19 C 6.518063 1.086410 1.632274 0.560945 23.388685 0.26011075E+03 0.54221329E+04 7.497912 5.684289 -0.044941 2.039178 0.999481 22.449403 62.406654 0.630767 0.465828 -1.026407 -0.047160 0.022650 0.017347 0.055118 -0.009730 0.059400 -0.066057 -0.041965 0.108931 -0.081147 -0.026336 0.107483 8.727409 10.287749 -0.784817 -3.515203 8.065806 2.856835 7.828673 -0.006233 20 C 7.604029 0.508036 0.797179 -0.011805 35.382811 0.40990265E+03 0.94075187E+04 9.245357 6.663071 0.110757 2.048003 0.999319 26.444853 72.851668 0.657071 0.406162 -1.080934 0.030161 -0.013565 -0.029723 0.044465 0.000927 0.006268 -0.010374 0.000071 0.008589 -0.012100 -0.000591 0.012691 11.071741 13.416728 -0.372492 -4.650395 10.450405 3.928176 9.348089 0.005369 21 C 8.824746 1.172698 0.694129 -0.095144 33.656791 0.43899312E+03 0.10399511E+05 9.216279 7.117360 -0.169007 1.923749 0.999166 29.550429 86.731224 0.597502 0.432724 -1.048587 -0.003824 -0.021086 -0.018409 0.028251 -0.014712 0.019605 -0.010236 -0.026891 0.033032 -0.030845 -0.000818 0.031663 10.400955 13.094646 1.031912 -3.580651 9.986273 2.784504 8.121947 0.010711 22 C 9.394950 9.258124 0.114716 -0.099293 32.936053 0.42659606E+03 0.10024177E+05 9.046168 6.990495 -0.080010 1.954405 0.999396 29.214157 85.132259 0.606798 0.429566 -1.051509 0.022771 0.011222 -0.006405 0.026181 -0.003399 0.013952 -0.024381 0.020393 0.007002 -0.030738 0.001223 0.029515 10.198792 10.953460 -0.070964 -3.202508 10.900607 3.998045 8.742308 0.008738 23 C 2.671770 3.381450 1.775183 0.567159 23.513166 0.26527353E+03 0.55624203E+04 7.587171 5.783463 -0.105914 2.021753 0.999114 22.578694 63.152320 0.617764 0.472839 -1.021583 0.035504 -0.014516 0.036603 0.053020 0.072351 0.001319 0.048746 -0.053687 -0.127731 -0.080697 -0.028997 0.109694 8.876598 10.025891 -3.329693 2.162254 6.882921 -2.244890 9.720983 -0.001541 24 C 1.789531 4.208903 0.853565 -0.004086 35.350768 0.43324710E+03 0.10099373E+05 9.361155 6.938061 0.080625 2.041759 0.999274 26.737766 74.654790 0.630631 0.416650 -1.072212 -0.021775 0.024528 -0.024590 0.040994 0.015736 0.000236 0.005624 0.003115 -0.012484 -0.015247 -0.003348 0.018595 11.181786 11.695671 -4.968837 2.040443 9.677694 -3.538360 12.171992 0.023157 25 C 5.628878 8.409532 9.229783 -0.087308 31.151925 0.41131286E+03 0.95662130E+04 8.694785 6.850223 0.102737 2.018190 0.999719 28.643323 82.727333 0.615559 0.427827 -1.053796 -0.013904 0.021154 0.008290 0.026638 0.017180 -0.010600 0.015119 0.004657 -0.081395 -0.037255 0.006273 0.030982 9.713995 8.964234 -3.302849 0.677773 8.349551 -2.979782 11.828201 0.014294 26 C 9.263751 4.831824 1.327984 -0.100468 31.100192 0.41028313E+03 0.95586364E+04 8.709049 6.857410 -0.011736 1.979366 0.999456 29.051330 84.622314 0.611682 0.429801 -1.050122 -0.001636 0.001223 -0.024573 0.024658 0.026829 -0.002261 0.005227 -0.000777 0.010145 -0.029375 0.004022 0.025353 9.722864 10.266062 -4.202371 0.371616 8.763008 -2.069025 10.139521 0.006068 27 C 5.796947 4.446912 4.378654 0.586042 24.114353 0.24894148E+03 0.51378860E+04 7.662949 5.577681 0.027836 2.070461 0.999470 22.056457 61.212299 0.633253 0.468642 -1.023823 -0.027197 -0.054142 0.000206 0.060590 -0.036197 -0.090730 0.013837 0.078983 0.128601 -0.082271 -0.046013 0.128284 9.132716 6.775310 2.539273 2.428025 12.919659 -0.117991 7.703179 -0.005003 28 C 6.476988 5.758985 4.627530 -0.004874 35.116543 0.40437546E+03 0.92573421E+04 9.237073 6.643786 0.071682 2.035829 0.999241 26.405226 72.859603 0.653622 0.409334 -1.077888 0.012979 0.040157 0.005341 0.042539 -0.013301 0.002146 0.002907 0.026311 -0.032139 -0.015787 -0.008298 0.024086 11.215316 6.707434 4.881379 0.569301 15.977417 0.638472 10.961098 0.031290 29 C 6.799176 6.125803 5.915655 -0.106796 33.176802 0.41853737E+03 0.97522288E+04 9.013061 6.866454 0.130874 2.023125 0.999732 28.711146 82.323002 0.622264 0.422437 -1.059795 0.001208 0.025761 -0.008326 0.027100 -0.002523 0.000707 -0.015759 0.025354 0.028256 -0.024793 0.007767 0.017027 10.355049 6.205142 3.853862 0.340306 13.733412 0.739285 11.126592 0.005749 30 C 6.694143 6.610521 3.608695 -0.090961 31.663201 0.39286530E+03 0.90203946E+04 8.746475 6.658608 0.161306 2.039043 0.999762 28.266135 80.747116 0.630333 0.423209 -1.058129 0.002266 0.018570 0.021887 0.028792 -0.013446 0.003874 0.008863 0.029895 0.050994 -0.030567 0.011581 0.018986 10.049562 6.297951 3.969178 -0.089628 13.780503 -0.380989 10.070231 0.009643 31 C 7.593152 12.878052 8.089427 0.560894 23.387180 0.26009210E+03 0.54216417E+04 7.497588 5.684077 -0.044994 2.039185 0.999481 22.448452 62.403220 0.630781 0.465826 -1.026409 0.047146 -0.022643 -0.017341 0.055102 -0.009717 0.059378 -0.066028 -0.041955 0.108892 -0.081122 -0.026315 0.107437 8.727004 10.287213 -0.784725 -3.514974 8.065476 2.856686 7.828324 -0.006221 32 C 6.507186 13.456426 8.924522 -0.011790 35.381775 0.40989064E+03 0.94071716E+04 9.245219 6.663001 0.110805 2.048024 0.999319 26.444322 72.849868 0.657071 0.406165 -1.080932 -0.030148 0.013562 0.029715 0.044450 0.000931 0.006264 -0.010367 0.000074 0.008570 -0.012096 -0.000583 0.012679 11.071559 13.416476 -0.372508 -4.650324 10.450228 3.928115 9.347972 0.005397 33 C 5.286469 12.791764 9.027572 -0.095136 33.655811 0.43897870E+03 0.10399065E+05 9.216058 7.117214 -0.168935 1.923780 0.999166 29.549828 86.728506 0.597513 0.432721 -1.048592 0.003824 0.021083 0.018404 0.028246 -0.014723 0.019594 -0.010226 -0.026889 0.033033 -0.030844 -0.000809 0.031653 10.400688 13.094262 1.031830 -3.580567 9.986026 2.784435 8.121776 0.010707 34 C 4.716265 4.706338 9.606985 -0.099281 32.935297 0.42658502E+03 0.10023851E+05 9.046041 6.990408 -0.079961 1.954430 0.999396 29.213639 85.130390 0.606801 0.429567 -1.051509 -0.022765 -0.011223 0.006401 0.026175 -0.003405 0.013942 -0.024375 0.020408 0.006987 -0.030733 0.001227 0.029506 10.198646 10.953331 -0.070979 -3.202487 10.900405 3.997981 8.742203 0.008769 35 C 11.439445 10.583012 7.946518 0.567061 23.511051 0.26524676E+03 0.55617012E+04 7.586728 5.783180 -0.105919 2.021788 0.999114 22.576962 63.145932 0.617780 0.472840 -1.021585 -0.035506 0.014513 -0.036592 0.053012 0.072319 0.001300 0.048735 -0.053662 -0.127671 -0.080681 -0.028963 0.109644 8.876034 10.025192 -3.329415 2.162004 6.882498 -2.244697 9.720411 -0.001579 36 C 12.321684 9.755559 8.868136 -0.004118 35.349659 0.43323667E+03 0.10099030E+05 9.360877 6.937919 0.080794 2.041818 0.999274 26.737298 74.652168 0.630648 0.416643 -1.072220 0.021776 -0.024532 0.024594 0.040999 0.015714 0.000223 0.005617 0.003152 -0.012432 -0.015238 -0.003324 0.018562 11.181410 11.695226 -4.968624 2.040403 9.677408 -3.538257 12.171597 0.023118 37 C 8.482337 5.554930 0.491918 -0.087272 31.150304 0.41128764E+03 0.95654549E+04 8.694429 6.849965 0.102913 2.018260 0.999719 28.642229 82.722735 0.615579 0.427821 -1.053802 0.013900 -0.021149 -0.008297 0.026634 0.017157 -0.010588 0.015110 0.004677 -0.081401 -0.037240 0.006278 0.030962 9.713590 8.963898 -3.302739 0.677805 8.349248 -2.979666 11.827626 0.014267 38 C 4.847464 9.132638 8.393717 -0.100426 31.097953 0.41024880E+03 0.95575955E+04 8.708533 6.857048 -0.011505 1.979456 0.999456 29.049802 84.615602 0.611711 0.429792 -1.050133 0.001635 -0.001211 0.024569 0.024653 0.026821 -0.002253 0.005208 -0.000782 0.010189 -0.029368 0.004032 0.025337 9.722261 10.265367 -4.202052 0.371639 8.762467 -2.068924 10.138948 0.006063 39 O 8.031124 10.546928 4.646973 -0.611689 43.768383 0.65118113E+03 0.16382141E+05 9.834804 7.898902 0.275264 2.115123 0.997665 28.847489 76.954702 0.677601 0.359305 -1.141535 0.031343 -0.043735 0.014392 0.055698 -0.037578 -0.031232 -0.020697 -0.006973 0.020628 -0.061367 0.024430 0.036937 11.301146 6.527578 -1.263626 1.640856 15.749994 -4.973601 11.625864 0.104403 40 O 9.127236 9.594218 6.284108 -0.498109 30.553862 0.44724575E+03 0.10253819E+05 7.714836 6.502884 0.453058 2.211206 0.998178 26.305460 67.221637 0.753476 0.354566 -1.144119 -0.019498 -0.024579 0.000808 0.031384 -0.012533 0.008066 0.011012 0.085913 0.085942 -0.060702 0.023981 0.036721 8.548000 9.122975 1.715565 4.319422 7.211548 1.483766 9.309477 0.121362 41 O 6.710033 2.145257 2.281683 -0.488054 31.896970 0.49779503E+03 0.11717067E+05 7.972248 6.922284 0.485206 2.225365 0.997264 26.479567 68.461198 0.720872 0.360977 -1.139522 0.022846 -0.014517 -0.030251 0.040593 0.006251 0.015125 0.012947 -0.056934 0.028199 -0.038064 0.004018 0.034047 8.685490 6.843247 -0.156704 -1.281966 10.765630 3.590583 8.447595 0.166470 42 O 7.415824 10.388934 1.712964 -0.511141 29.076548 0.46343486E+03 0.10693408E+05 7.383639 6.589742 0.747155 2.307723 0.998685 26.305318 66.895532 0.755439 0.351382 -1.149538 0.031400 -0.012968 -0.043469 0.055169 0.029674 0.012876 -0.022983 0.003523 -0.044053 -0.044593 0.006551 0.038043 7.855695 10.341718 1.220774 -1.279680 7.001695 0.030166 6.223671 0.161211 43 O 2.338075 3.225527 2.956369 -0.549812 26.676548 0.41396093E+03 0.92911825E+04 6.859826 6.134022 0.884916 2.331589 0.999723 26.651845 66.967170 0.800630 0.340849 -1.157673 -0.012704 0.045719 -0.032836 0.057705 0.032237 -0.007062 0.009807 -0.026106 0.073809 -0.048837 0.019852 0.028985 7.221643 6.555035 -0.351586 0.175535 5.062076 -1.119712 10.047818 0.108537 44 O 3.701866 2.864891 1.272571 -0.510510 30.838706 0.46630750E+03 0.10797202E+05 7.764550 6.644212 0.560380 2.245937 0.997823 26.478370 67.880635 0.745112 0.355014 -1.144369 -0.013011 0.033643 -0.022501 0.042514 -0.001328 -0.025047 0.021786 0.017079 -0.086987 -0.046637 0.010053 0.036584 8.623048 11.928023 -3.399493 0.687105 7.060558 -0.073047 6.880562 0.147931 45 O 6.080091 3.417534 5.074728 -0.611746 43.770283 0.65121774E+03 0.16383247E+05 9.834911 7.898988 0.275277 2.115126 0.997664 28.848535 76.957212 0.677617 0.359292 -1.141548 -0.031364 0.043711 -0.014403 0.055694 -0.037614 -0.031334 -0.020723 -0.007024 0.020565 -0.061473 0.024458 0.037015 11.301258 6.527645 -1.263628 1.640886 15.750124 -4.973644 11.626006 0.104264 46 O 4.983979 4.370244 3.437593 -0.498191 30.556382 0.44729113E+03 0.10255067E+05 7.714971 6.502977 0.453169 2.211229 0.998177 26.307606 67.226678 0.753516 0.354540 -1.144146 0.019479 0.024500 -0.000799 0.031310 -0.012498 0.008050 0.011114 0.086246 0.086216 -0.060918 0.024109 0.036809 8.548167 9.123184 1.715629 4.319549 7.211668 1.483822 9.309650 0.121159 47 O 7.401182 11.819205 7.440018 -0.488042 31.895114 0.49775906E+03 0.11716099E+05 7.972361 6.922383 0.484923 2.225290 0.997263 26.477505 68.457237 0.720807 0.361013 -1.139484 -0.022915 0.014523 0.030292 0.040665 0.006363 0.015017 0.012930 -0.056647 0.027865 -0.037840 0.003879 0.033961 8.685617 6.843321 -0.156675 -1.281980 10.765796 3.590627 8.447735 0.166299 48 O 6.695391 3.575528 8.008737 -0.511157 29.076482 0.46343507E+03 0.10693483E+05 7.383950 6.590017 0.746993 2.307668 0.998685 26.304214 66.894354 0.755371 0.351411 -1.149506 -0.031428 0.013022 0.043522 0.055240 0.029683 0.012865 -0.022808 0.003337 -0.043992 -0.044445 0.006432 0.038013 7.856026 10.342122 1.220822 -1.279747 7.001993 0.030199 6.223964 0.160972 49 O 11.773140 10.738935 6.765332 -0.549700 26.671524 0.41386289E+03 0.92885001E+04 6.859431 6.133692 0.884635 2.331564 0.999723 26.647004 66.954869 0.800568 0.340894 -1.157627 0.012808 -0.045803 0.032853 0.057803 0.031950 -0.007152 0.009848 -0.025874 0.073325 -0.048490 0.019670 0.028820 7.221217 6.554621 -0.351538 0.175480 5.061809 -1.119623 10.047222 0.108796 50 O 10.409349 11.099571 8.449130 -0.510404 30.833077 0.46620281E+03 0.10794258E+05 7.764124 6.643895 0.559980 2.245877 0.997822 26.473882 67.869262 0.745051 0.355060 -1.144323 0.013033 -0.033711 0.022627 0.042642 -0.001341 -0.025138 0.021614 0.017080 -0.086057 -0.046370 0.009831 0.036539 8.622536 11.927241 -3.399221 0.687016 7.060177 -0.073018 6.880190 0.148205 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.886941 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= 25710 The rms potential error without charges in kcal/mol is= 5.97976 The rms potential error with partial charges in kcal/mol is= 1.13949 The RRMSE value at monopole order= 0.19056 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13572 The RRMSE value at monopole order with cloud penetration is= 0.18993 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42834 The RRMSE value at dipole order= 0.07163 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40082 The RRMSE value at dipole order with cloud penetration= 0.06703 ****************************************************** 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.