64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.766400 0.000000 0.000000 }, { -2.560467 7.854179 0.000000 }, { 0.000000 0.000000 17.323900 }] Er 3.838207 6.085732 16.936364 2.103293 Er 5.250926 1.768447 8.274414 2.103286 Er 1.367726 1.768447 0.387536 2.103297 Er -0.044993 6.085732 9.049486 2.103280 H -0.959072 6.839419 4.978889 0.161153 H 2.281805 1.014760 13.640839 0.161164 H 6.165005 1.014760 12.345011 0.161149 H 2.924128 6.839419 3.683061 0.161156 C 6.192743 4.398340 6.435829 0.683358 C 6.070266 4.893154 5.048184 0.030460 C -1.337020 6.126260 4.516341 -0.202601 C -1.632313 6.079135 3.173738 0.029200 C -1.592557 7.053053 2.065009 0.653882 C 4.283632 0.486959 0.450421 0.529149 C 2.896390 3.455839 15.097779 0.683360 C 3.018867 2.961025 13.710134 0.030454 C 2.659753 1.727919 13.178291 -0.202606 C 2.955046 1.775044 11.835688 0.029186 C 2.915290 0.801126 10.726959 0.653884 C 4.805501 7.367220 9.112371 0.529152 C -0.986810 3.455839 10.888071 0.683357 C -0.864333 2.961025 12.275716 0.030452 C 6.542953 1.727919 12.807559 -0.202605 C 6.838246 1.775044 14.150162 0.029193 C 6.798490 0.801126 15.258891 0.653881 C 0.922301 7.367220 16.873479 0.529150 C 2.309543 4.398340 2.226121 0.683358 C 2.187066 4.893154 3.613766 0.030472 C 2.546180 6.126260 4.145609 -0.202600 C 2.250887 6.079135 5.488212 0.029198 C 2.290643 7.053053 6.596941 0.653884 C 0.400432 0.486959 8.211529 0.529153 N 5.578167 4.830320 2.922542 -0.123721 N 5.576214 4.145436 4.064187 -0.024662 N 3.510966 3.023859 11.584492 -0.123724 N 3.512919 3.708743 12.726137 -0.024654 N -0.372234 3.023859 14.401358 -0.123728 N -0.370281 3.708743 13.259713 -0.024638 N 1.694967 4.830320 5.739408 -0.123718 N 1.693014 4.145436 4.597763 -0.024691 O -1.110457 5.133491 7.296827 -0.679149 O 5.747814 3.202149 6.607335 -0.701789 O 1.709083 0.203423 2.162023 -0.596170 O 5.464168 6.814286 1.049828 -0.754658 O 5.448265 0.109173 0.734533 -0.576041 O 1.461561 6.294339 16.535663 -0.531692 O 2.433190 2.720688 15.958777 -0.679153 O 3.341319 4.652030 15.269285 -0.701780 O -0.386350 7.650756 10.823973 -0.596168 O 3.624965 1.039893 9.711778 -0.754646 O 3.640868 7.745006 9.396483 -0.576053 O -0.138828 1.559840 7.873713 -0.531699 O 6.316390 2.720688 10.027073 -0.679150 O -0.541881 4.652030 10.716565 -0.701786 O 3.496850 7.650756 15.161877 -0.596172 O -0.258235 1.039893 16.274072 -0.754656 O -0.242332 7.745006 16.589367 -0.576044 O 3.744372 1.559840 0.788237 -0.531690 O 2.772743 5.133491 1.365123 -0.679155 O 1.864614 3.202149 2.054615 -0.701789 O 5.592283 0.203423 6.499927 -0.596172 O 1.580968 6.814286 7.612122 -0.754649 O 1.565065 0.109173 7.927417 -0.576054 O 5.344761 6.294339 9.450187 -0.531697 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 Er 3.838207 6.085732 16.936364 2.103293 92.552798 0.18670187E+04 0.56088243E+05 13.472890 11.600414 2.201074 2.486644 0.999894 66.609856 146.665927 0.754316 0.270290 -1.335688 0.047666 -0.010765 0.002206 0.048916 -0.011750 -0.064243 -0.021948 0.114409 -0.037852 -0.074962 -0.025162 0.100124 15.008133 14.003454 1.091707 0.739152 15.141181 0.574782 15.879764 0.002301 2 Er 5.250926 1.768447 8.274414 2.103286 92.553080 0.18670246E+04 0.56088470E+05 13.472931 11.600445 2.201073 2.486644 0.999894 66.609779 146.665866 0.754314 0.270290 -1.335687 -0.047668 0.010766 0.002209 0.048919 -0.011752 0.064243 0.021950 0.114407 -0.037863 -0.074965 -0.025159 0.100124 15.008189 14.003486 1.091708 -0.739160 15.141273 -0.574829 15.879807 0.002075 3 Er 1.367726 1.768447 0.387536 2.103297 92.552696 0.18670148E+04 0.56088094E+05 13.472879 11.600399 2.201075 2.486645 0.999894 66.609803 146.665744 0.754317 0.270290 -1.335688 -0.047665 0.010764 -0.002203 0.048915 -0.011749 -0.064244 -0.021948 0.114408 -0.037849 -0.074962 -0.025162 0.100124 15.008130 14.003422 1.091714 0.739162 15.141217 0.574838 15.879751 0.002297 4 Er -0.044993 6.085732 9.049486 2.103280 92.553356 0.18670320E+04 0.56088749E+05 13.472963 11.600474 2.201072 2.486644 0.999894 66.609817 146.666060 0.754312 0.270291 -1.335686 0.047663 -0.010766 -0.002204 0.048913 -0.011753 0.064243 0.021951 0.114405 -0.037861 -0.074966 -0.025157 0.100124 15.008220 14.003516 1.091701 -0.739154 15.141284 -0.574799 15.879860 0.002077 5 H -0.959072 6.839419 4.978889 0.161153 0.878953 0.63295778E+01 0.58911902E+02 1.555438 1.509425 -0.864496 2.510762 0.999376 3.147602 8.727582 0.487527 1.349831 -0.695895 0.015368 0.032244 0.020596 0.041232 0.008678 0.005086 0.003287 -0.021414 0.004061 -0.015320 0.000451 0.014869 1.549764 1.450503 0.207840 0.155585 1.653573 0.259274 1.545217 -0.000575 6 H 2.281805 1.014760 13.640839 0.161164 0.878943 0.63294781E+01 0.58910662E+02 1.555415 1.509404 -0.864469 2.510775 0.999376 3.147569 8.727428 0.487535 1.349815 -0.695898 -0.015369 -0.032245 0.020593 0.041231 0.008678 -0.005086 -0.003287 -0.021416 0.004058 -0.015320 0.000451 0.014870 1.549742 1.450482 0.207834 -0.155581 1.653547 -0.259267 1.545195 -0.000553 7 H 6.165005 1.014760 12.345011 0.161149 0.878960 0.63296452E+01 0.58912728E+02 1.555452 1.509437 -0.864517 2.510753 0.999375 3.147619 8.727664 0.487522 1.349839 -0.695894 -0.015368 -0.032245 -0.020596 0.041233 0.008678 0.005086 0.003287 -0.021417 0.004062 -0.015322 0.000452 0.014869 1.549778 1.450515 0.207843 0.155588 1.653588 0.259278 1.545232 -0.000568 8 H 2.924128 6.839419 3.683061 0.161156 0.878957 0.63296108E+01 0.58912235E+02 1.555436 1.509422 -0.864480 2.510767 0.999376 3.147605 8.727567 0.487530 1.349820 -0.695897 0.015368 0.032244 -0.020594 0.041231 0.008678 -0.005086 -0.003287 -0.021414 0.004060 -0.015320 0.000451 0.014869 1.549762 1.450501 0.207840 -0.155585 1.653571 -0.259274 1.545214 -0.000554 9 C 6.192743 4.398340 6.435829 0.683358 23.082755 0.22942598E+03 0.47144686E+04 7.777128 5.588236 -0.439685 1.931976 0.998269 22.305514 65.091293 0.583953 0.510432 -0.986244 0.013224 -0.036211 0.066076 0.076499 -0.070717 -0.035559 0.035482 0.058082 -0.250055 -0.096211 -0.033355 0.129566 9.135201 5.250859 1.566188 1.208328 9.963156 -1.684623 12.191589 -0.003850 10 C 6.070266 4.893154 5.048184 0.030460 36.735860 0.43278911E+03 0.10176072E+05 9.891089 7.072838 -0.095330 1.978815 0.999027 27.514108 79.427126 0.600980 0.433453 -1.052272 -0.003817 0.010802 -0.052678 0.053910 0.008878 0.000059 0.015168 -0.018969 -0.069694 -0.028152 -0.000388 0.028540 12.132645 6.201406 0.641480 1.692623 9.959879 -5.651384 20.236649 0.073409 11 C -1.337020 6.126260 4.516341 -0.202601 31.554981 0.47561563E+03 0.11487898E+05 8.789958 7.374973 -0.028667 1.957510 0.998571 30.802572 91.102480 0.591324 0.428841 -1.051608 0.004096 0.005987 0.011221 0.013362 -0.009682 0.003385 0.006356 -0.021044 -0.033543 -0.015929 -0.004675 0.020605 9.543949 6.328231 1.470638 1.402503 9.237780 -1.851223 13.065837 0.023220 12 C -1.632313 6.079135 3.173738 0.029200 37.312145 0.43395337E+03 0.10168906E+05 9.838506 6.987144 0.105938 2.039357 0.999590 27.304475 77.651106 0.619566 0.421879 -1.063729 -0.010333 -0.033492 0.033367 0.048392 0.027335 0.009329 0.015850 -0.012095 -0.072742 -0.029518 -0.015399 0.044917 12.089217 6.145527 0.998949 0.746802 11.777647 -7.297176 18.344478 0.063300 13 C -1.592557 7.053053 2.065009 0.653882 22.982836 0.23422219E+03 0.47980203E+04 7.573619 5.511964 -0.106107 2.034548 0.999405 21.962860 62.280794 0.614690 0.486425 -1.006508 -0.001376 0.036098 -0.056659 0.067196 -0.064052 -0.051311 0.075167 0.095420 -0.077493 -0.106670 -0.028080 0.134750 8.887775 7.038591 2.268265 0.983440 9.127431 -3.557467 10.497305 -0.002371 14 C 4.283632 0.486959 0.450421 0.529149 22.494994 0.26496169E+03 0.55549755E+04 7.229449 5.744646 0.127951 2.099382 0.999434 22.708316 63.536871 0.625507 0.467062 -1.024593 0.073967 0.082407 0.087745 0.141284 0.053936 -0.052096 -0.093285 -0.033026 0.285543 -0.105791 -0.061115 0.166907 7.992756 10.115775 -2.652015 0.776444 8.615394 1.185602 5.247099 0.021179 15 C 2.896390 3.455839 15.097779 0.683360 23.082588 0.22942479E+03 0.47144320E+04 7.777065 5.588204 -0.439663 1.931986 0.998269 22.305341 65.090429 0.583958 0.510429 -0.986247 -0.013226 0.036213 0.066078 0.076503 -0.070714 0.035557 -0.035483 0.058084 -0.250051 -0.096210 -0.033353 0.129563 9.135119 5.250821 1.566179 -1.208314 9.963070 1.684592 12.191466 -0.003794 16 C 3.018867 2.961025 13.710134 0.030454 36.734253 0.43276880E+03 0.10175472E+05 9.890836 7.072695 -0.095315 1.978830 0.999027 27.513279 79.424183 0.600983 0.433456 -1.052270 0.003822 -0.010809 -0.052684 0.053916 0.008877 -0.000057 -0.015168 -0.018936 -0.069758 -0.028172 -0.000364 0.028535 12.132306 6.201263 0.641475 -1.692569 9.959606 5.651157 20.236048 0.073513 17 C 2.659753 1.727919 13.178291 -0.202606 31.554931 0.47561488E+03 0.11487879E+05 8.789988 7.375005 -0.028736 1.957491 0.998571 30.802422 91.102145 0.591318 0.428845 -1.051605 -0.004105 -0.005982 0.011227 0.013367 -0.009686 -0.003386 -0.006347 -0.021045 -0.033580 -0.015932 -0.004678 0.020610 9.543984 6.328249 1.470628 -1.402501 9.237786 1.851247 13.065917 0.023269 18 C 2.955046 1.775044 11.835688 0.029186 37.311581 0.43394687E+03 0.10168708E+05 9.838404 6.987091 0.105986 2.039374 0.999590 27.304159 77.649862 0.619569 0.421879 -1.063730 0.010347 0.033500 0.033365 0.048400 0.027346 -0.009332 -0.015857 -0.012088 -0.072755 -0.029526 -0.015405 0.044931 12.089077 6.145470 0.998942 -0.746791 11.777496 7.297053 18.344264 0.063243 19 C 2.915290 0.801126 10.726959 0.653884 22.982789 0.23422203E+03 0.47980140E+04 7.573601 5.511957 -0.106100 2.034551 0.999405 21.962817 62.280565 0.614691 0.486424 -1.006509 0.001374 -0.036096 -0.056661 0.067196 -0.064051 0.051311 -0.075164 0.095419 -0.077492 -0.106666 -0.028082 0.134748 8.887751 7.038580 2.268254 -0.983453 9.127378 3.557436 10.497294 -0.002442 20 C 4.805501 7.367220 9.112371 0.529152 22.495072 0.26496283E+03 0.55550053E+04 7.229463 5.744657 0.127941 2.099377 0.999434 22.708379 63.537082 0.625507 0.467062 -1.024593 -0.073970 -0.082410 0.087748 0.141290 0.053937 0.052096 0.093286 -0.033027 0.285545 -0.105792 -0.061116 0.166909 7.992770 10.115793 -2.652015 -0.776447 8.615403 -1.185606 5.247113 0.021092 21 C -0.986810 3.455839 10.888071 0.683357 23.082681 0.22942549E+03 0.47144488E+04 7.777075 5.588207 -0.439653 1.931987 0.998269 22.305376 65.090498 0.583959 0.510428 -0.986247 -0.013226 0.036211 -0.066076 0.076499 -0.070715 -0.035558 0.035482 0.058081 -0.250054 -0.096210 -0.033354 0.129564 9.135133 5.250824 1.566181 1.208315 9.963085 -1.684596 12.191490 -0.003841 22 C -0.864333 2.961025 12.275716 0.030452 36.735169 0.43278106E+03 0.10175816E+05 9.890909 7.072735 -0.095254 1.978843 0.999027 27.513708 79.425218 0.600990 0.433449 -1.052277 0.003819 -0.010805 0.052679 0.053911 0.008884 0.000064 0.015172 -0.018976 -0.069704 -0.028156 -0.000394 0.028550 12.132406 6.201299 0.641478 1.692580 9.959689 -5.651225 20.236231 0.073415 23 C 6.542953 1.727919 12.807559 -0.202605 31.555134 0.47561782E+03 0.11487958E+05 8.789963 7.374973 -0.028677 1.957506 0.998572 30.802636 91.102540 0.591327 0.428839 -1.051610 -0.004098 -0.005988 -0.011225 0.013366 -0.009677 0.003388 0.006348 -0.021062 -0.033523 -0.015924 -0.004678 0.020602 9.543958 6.328230 1.470638 1.402512 9.237767 -1.851206 13.065879 0.023217 24 C 6.838246 1.775044 14.150162 0.029193 37.311805 0.43394925E+03 0.10168781E+05 9.838443 6.987111 0.105970 2.039367 0.999590 27.304292 77.650393 0.619567 0.421879 -1.063729 0.010341 0.033495 -0.033365 0.048395 0.027342 0.009330 0.015856 -0.012102 -0.072755 -0.029525 -0.015403 0.044928 12.089129 6.145492 0.998942 0.746807 11.777528 -7.297076 18.344369 0.063311 25 C 6.798490 0.801126 15.258891 0.653881 22.982777 0.23422173E+03 0.47980069E+04 7.573601 5.511956 -0.106109 2.034548 0.999405 21.962808 62.280555 0.614691 0.486425 -1.006509 0.001376 -0.036098 0.056659 0.067195 -0.064051 -0.051310 0.075168 0.095418 -0.077489 -0.106670 -0.028079 0.134749 8.887751 7.038576 2.268253 0.983449 9.127383 -3.557443 10.497295 -0.002365 26 C 0.922301 7.367220 16.873479 0.529150 22.495003 0.26496188E+03 0.55549809E+04 7.229451 5.744649 0.127946 2.099380 0.999434 22.708330 63.536929 0.625507 0.467062 -1.024593 -0.073967 -0.082408 -0.087745 0.141285 0.053936 -0.052096 -0.093285 -0.033025 0.285543 -0.105791 -0.061115 0.166906 7.992757 10.115777 -2.652013 0.776445 8.615392 1.185602 5.247103 0.021184 27 C 2.309543 4.398340 2.226121 0.683358 23.082765 0.22942627E+03 0.47144770E+04 7.777135 5.588241 -0.439693 1.931973 0.998269 22.305553 65.091476 0.583952 0.510433 -0.986243 0.013225 -0.036212 -0.066078 0.076501 -0.070715 0.035558 -0.035483 0.058081 -0.250057 -0.096212 -0.033353 0.129565 9.135208 5.250865 1.566189 -1.208331 9.963155 1.684623 12.191606 -0.003788 28 C 2.187066 4.893154 3.613766 0.030472 36.735240 0.43278051E+03 0.10175827E+05 9.891019 7.072793 -0.095371 1.978806 0.999027 27.513845 79.426416 0.600978 0.433456 -1.052269 -0.003815 0.010803 0.052681 0.053913 0.008872 -0.000055 -0.015167 -0.018952 -0.069712 -0.028158 -0.000374 0.028532 12.132553 6.201368 0.641482 -1.692610 9.959810 5.651322 20.236482 0.073498 29 C 2.546180 6.126260 4.145609 -0.202600 31.554896 0.47561420E+03 0.11487855E+05 8.789948 7.374968 -0.028671 1.957510 0.998571 30.802502 91.102244 0.591324 0.428841 -1.051608 0.004100 0.005982 -0.011222 0.013361 -0.009684 -0.003384 -0.006357 -0.021039 -0.033564 -0.015932 -0.004676 0.020607 9.543936 6.328224 1.470642 -1.402495 9.237782 1.851225 13.065803 0.023263 30 C 2.250887 6.079135 5.488212 0.029198 37.312047 0.43395205E+03 0.10168867E+05 9.838499 6.987140 0.105932 2.039356 0.999590 27.304397 77.650847 0.619565 0.421879 -1.063729 -0.010334 -0.033495 -0.033364 0.048393 0.027334 -0.009328 -0.015851 -0.012086 -0.072740 -0.029519 -0.015396 0.044914 12.089210 6.145521 0.998955 -0.746789 11.777658 7.297184 18.344449 0.063243 31 C 2.290643 7.053053 6.596941 0.653884 22.982840 0.23422222E+03 0.47980214E+04 7.573622 5.511966 -0.106109 2.034548 0.999405 21.962862 62.280815 0.614690 0.486425 -1.006508 -0.001374 0.036095 0.056661 0.067195 -0.064052 0.051312 -0.075164 0.095419 -0.077497 -0.106667 -0.028083 0.134750 8.887781 7.038597 2.268266 -0.983444 9.127432 3.557468 10.497314 -0.002444 32 C 0.400432 0.486959 8.211529 0.529153 22.495102 0.26496310E+03 0.55550148E+04 7.229476 5.744664 0.127933 2.099374 0.999434 22.708426 63.537316 0.625506 0.467063 -1.024592 0.073970 0.082410 -0.087748 0.141289 0.053936 0.052097 0.093287 -0.033026 0.285546 -0.105792 -0.061118 0.166910 7.992787 10.115819 -2.652028 -0.776447 8.615423 -1.185607 5.247119 0.021093 33 N 5.578167 4.830320 2.922542 -0.123721 30.504094 0.50252826E+03 0.12028172E+05 8.139616 7.284723 0.243212 2.078229 0.999814 27.936299 76.336366 0.646205 0.396001 -1.097552 0.048937 0.039259 0.149457 0.162091 0.016258 -0.023191 -0.056277 -0.060140 -0.211524 -0.093570 0.001669 0.091901 8.511132 6.391634 1.228632 0.975257 8.749447 -1.684613 10.392316 0.303492 34 N 5.576214 4.145436 4.064187 -0.024662 26.068166 0.39394004E+03 0.88663439E+04 7.260033 6.392688 0.402222 2.163371 0.999775 25.612603 67.717335 0.699558 0.389017 -1.103188 0.036629 0.111483 -0.020931 0.119199 -0.009851 0.023410 -0.005681 0.044303 0.183200 -0.054781 -0.014012 0.068793 7.618261 5.432122 0.764393 1.347815 7.113344 -1.029911 10.309317 0.342735 35 N 3.510966 3.023859 11.584492 -0.123724 30.501956 0.50248500E+03 0.12026893E+05 8.139368 7.284516 0.243221 2.078256 0.999814 27.934685 76.331517 0.646199 0.396013 -1.097542 -0.048901 -0.039235 0.149389 0.162011 0.016258 0.023188 0.056241 -0.060148 -0.211551 -0.093555 0.001671 0.091884 8.510865 6.391440 1.228594 -0.975206 8.749191 1.684544 10.391965 0.303278 36 N 3.512919 3.708743 12.726137 -0.024654 26.066390 0.39390716E+03 0.88654617E+04 7.259994 6.392660 0.402051 2.163346 0.999775 25.610667 67.712745 0.699517 0.389046 -1.103162 -0.036559 -0.111325 -0.020925 0.119028 -0.009794 -0.023416 0.005661 0.044182 0.183011 -0.054671 -0.014061 0.068732 7.618220 5.432091 0.764391 -1.347806 7.113303 1.029888 10.309265 0.342615 37 N -0.372234 3.023859 14.401358 -0.123728 30.503035 0.50250710E+03 0.12027556E+05 8.139540 7.284661 0.243183 2.078233 0.999814 27.935363 76.333830 0.646194 0.396011 -1.097543 -0.048922 -0.039230 -0.149391 0.162018 0.016261 -0.023183 -0.056248 -0.060148 -0.211499 -0.093543 0.001660 0.091883 8.511050 6.391572 1.228622 0.975242 8.749367 -1.684579 10.392210 0.303449 38 N -0.370281 3.708743 13.259713 -0.024638 26.066559 0.39390978E+03 0.88655199E+04 7.259927 6.392601 0.402127 2.163362 0.999775 25.611074 67.713427 0.699534 0.389036 -1.103170 -0.036583 -0.111366 0.020926 0.119074 -0.009817 0.023407 -0.005671 0.044223 0.183047 -0.054705 -0.014036 0.068741 7.618150 5.432042 0.764381 1.347791 7.113238 -1.029877 10.309170 0.342718 39 N 1.694967 4.830320 5.739408 -0.123718 30.503427 0.50251392E+03 0.12027740E+05 8.139495 7.284614 0.243234 2.078243 0.999814 27.935924 76.334995 0.646210 0.396001 -1.097553 0.048927 0.039274 -0.149471 0.162105 0.016253 0.023196 0.056287 -0.060126 -0.211562 -0.093589 0.001684 0.091905 8.511005 6.391536 1.228611 -0.975230 8.749327 1.684597 10.392152 0.303329 40 N 1.693014 4.145436 4.597763 -0.024691 26.068841 0.39395290E+03 0.88667207E+04 7.260230 6.392851 0.402151 2.163348 0.999775 25.612788 67.718532 0.699538 0.389024 -1.103181 0.036625 0.111491 0.020931 0.119204 -0.009854 -0.023412 0.005675 0.044318 0.183184 -0.054787 -0.014003 0.068790 7.618473 5.432260 0.764419 -1.347859 7.113543 1.029953 10.309617 0.342631 41 O -1.110457 5.133491 7.296827 -0.679149 50.300855 0.77037252E+03 0.20370489E+05 10.983978 8.811028 -0.195159 1.940715 0.996469 31.073860 87.173730 0.612945 0.377906 -1.118477 -0.068114 -0.015651 -0.087194 0.111747 -0.040556 -0.016240 0.033256 0.045878 -0.164373 -0.069736 -0.011445 0.081181 12.187055 8.566248 2.361692 3.162799 11.807607 5.557182 16.187310 0.013891 42 O 5.747814 3.202149 6.607335 -0.701789 51.868381 0.73212705E+03 0.19064161E+05 11.237636 8.498543 0.084442 2.034204 0.996182 30.811104 85.042586 0.635830 0.369942 -1.127406 0.084669 0.034511 -0.104016 0.138489 -0.027093 -0.020754 0.017894 -0.025935 -0.264603 -0.092912 0.014627 0.078286 13.384412 7.713237 3.077509 -0.803961 21.360437 -6.647046 11.079561 0.012540 43 O 1.709083 0.203423 2.162023 -0.596170 34.659790 0.52223713E+03 0.12432710E+05 8.374936 7.024643 0.642007 2.255468 0.998136 27.593493 71.599218 0.726099 0.354333 -1.145550 0.039558 -0.047469 0.064446 0.089283 0.021258 -0.033747 0.058055 0.029067 -0.171404 -0.100680 0.046057 0.054623 9.237758 8.804277 4.300178 -0.929566 11.983988 -1.917314 6.925009 0.017915 44 O 5.464168 6.814286 1.049828 -0.754658 53.734495 0.83308146E+03 0.22452314E+05 11.484979 9.125663 -0.058095 1.958016 0.997614 32.649305 92.314556 0.606261 0.374863 -1.121317 0.061107 0.026289 0.083821 0.107010 -0.069769 -0.021553 0.048614 0.139479 0.040771 -0.116383 0.007805 0.108578 13.120475 14.689331 1.448828 6.502478 8.081801 -0.813191 16.590292 0.009547 45 O 5.448265 0.109173 0.734533 -0.576041 38.168091 0.58583609E+03 0.14401278E+05 9.042925 7.570002 0.297895 2.127847 0.998395 28.467917 75.885063 0.679257 0.366815 -1.131894 -0.042467 0.085000 0.065176 0.115223 -0.023802 -0.022869 -0.079627 0.057826 0.064311 -0.103133 0.026401 0.076733 10.041143 15.109426 -3.584545 1.253289 8.200198 -0.875541 6.813806 0.044895 46 O 1.461561 6.294339 16.535663 -0.531692 36.059675 0.54094284E+03 0.13031187E+05 8.710103 7.275452 0.436917 2.190938 0.998294 27.533855 72.581659 0.692905 0.366944 -1.132149 -0.099648 0.007607 -0.042542 0.108616 -0.037603 -0.057830 -0.033225 -0.067147 0.174171 -0.106289 0.020829 0.085460 9.637179 9.495017 -4.311292 -0.942820 12.888954 1.821858 6.527567 0.043819 47 O 2.433190 2.720688 15.958777 -0.679153 50.301081 0.77037901E+03 0.20370702E+05 10.984008 8.811065 -0.195148 1.940716 0.996469 31.073989 87.174166 0.612944 0.377906 -1.118477 0.068114 0.015654 -0.087194 0.111747 -0.040556 0.016243 -0.033259 0.045881 -0.164373 -0.069738 -0.011445 0.081183 12.187082 8.566272 2.361689 -3.162794 11.807626 -5.557174 16.187348 0.013984 48 O 3.341319 4.652030 15.269285 -0.701780 51.866964 0.73210622E+03 0.19063470E+05 11.237408 8.498404 0.084496 2.034224 0.996182 30.810776 85.041159 0.635838 0.369941 -1.127408 -0.084668 -0.034510 -0.104024 0.138494 -0.027090 0.020746 -0.017899 -0.025939 -0.264583 -0.092905 0.014624 0.078281 13.384101 7.713099 3.077443 0.803936 21.359901 6.646817 11.079302 0.012654 49 O -0.386350 7.650756 10.823973 -0.596168 34.659964 0.52224131E+03 0.12432839E+05 8.374977 7.024683 0.641976 2.255456 0.998136 27.593572 71.599599 0.726095 0.354335 -1.145549 -0.039560 0.047470 0.064439 0.089279 0.021259 0.033746 -0.058051 0.029066 -0.171398 -0.100675 0.046053 0.054622 9.237797 8.804315 4.300183 0.929570 11.984010 1.917325 6.925065 0.017853 50 O 3.624965 1.039893 9.711778 -0.754646 53.733480 0.83306236E+03 0.22451657E+05 11.484809 9.125537 -0.058060 1.958030 0.997614 32.649019 92.313259 0.606268 0.374861 -1.121319 -0.061111 -0.026288 0.083818 0.107010 -0.069766 0.021552 -0.048613 0.139477 0.040771 -0.116380 0.007805 0.108575 13.120275 14.689112 1.448814 -6.502383 8.081671 0.813134 16.590042 0.009425 51 O 3.640868 7.745006 9.396483 -0.576053 38.168488 0.58584395E+03 0.14401514E+05 9.042954 7.570027 0.297924 2.127850 0.998395 28.468196 75.885815 0.679259 0.366813 -1.131896 0.042473 -0.085005 0.065177 0.115229 -0.023804 0.022873 0.079629 0.057821 0.064313 -0.103135 0.026400 0.076736 10.041175 15.109471 -3.584546 -1.253290 8.200214 0.875538 6.813839 0.044700 52 O -0.138828 1.559840 7.873713 -0.531699 36.060099 0.54095009E+03 0.13031404E+05 8.710158 7.275490 0.436927 2.190938 0.998294 27.534057 72.582281 0.692905 0.366943 -1.132150 0.099652 -0.007609 -0.042541 0.108619 -0.037603 0.057833 0.033227 -0.067147 0.174164 -0.106291 0.020831 0.085460 9.637248 9.495088 -4.311335 0.942835 12.889055 -1.821883 6.527603 0.043612 53 O 6.316390 2.720688 10.027073 -0.679150 50.300567 0.77036810E+03 0.20370337E+05 10.983926 8.810997 -0.195140 1.940722 0.996469 31.073790 87.173373 0.612947 0.377905 -1.118477 0.068113 0.015652 0.087195 0.111746 -0.040559 -0.016240 0.033257 0.045880 -0.164372 -0.069737 -0.011447 0.081184 12.186993 8.566204 2.361669 3.162772 11.807539 5.557139 16.187236 0.013894 54 O -0.541881 4.652030 10.716565 -0.701786 51.867264 0.73211018E+03 0.19063600E+05 11.237449 8.498427 0.084489 2.034221 0.996182 30.810861 85.041466 0.635837 0.369941 -1.127408 -0.084670 -0.034511 0.104017 0.138490 -0.027092 -0.020753 0.017894 -0.025932 -0.264590 -0.092908 0.014626 0.078283 13.384158 7.713119 3.077454 -0.803943 21.359999 -6.646864 11.079355 0.012538 55 O 3.496850 7.650756 15.161877 -0.596172 34.659699 0.52223615E+03 0.12432681E+05 8.374921 7.024638 0.642002 2.255466 0.998136 27.593488 71.599199 0.726099 0.354333 -1.145550 -0.039557 0.047469 -0.064448 0.089283 0.021258 -0.033748 0.058054 0.029066 -0.171391 -0.100677 0.046057 0.054620 9.237733 8.804258 4.300153 -0.929562 11.983926 -1.917307 6.925015 0.017917 56 O -0.258235 1.039893 16.274072 -0.754656 53.734038 0.83307270E+03 0.22452010E+05 11.484897 9.125601 -0.058064 1.958026 0.997614 32.649183 92.313948 0.606265 0.374862 -1.121318 -0.061108 -0.026288 -0.083820 0.107010 -0.069769 -0.021552 0.048612 0.139474 0.040769 -0.116381 0.007804 0.108577 13.120380 14.689215 1.448818 6.502435 8.081738 -0.813164 16.590188 0.009550 57 O -0.242332 7.745006 16.589367 -0.576044 38.168223 0.58583873E+03 0.14401359E+05 9.042942 7.570017 0.297895 2.127845 0.998395 28.467992 75.885309 0.679257 0.366815 -1.131894 0.042467 -0.085001 -0.065175 0.115224 -0.023802 -0.022868 -0.079626 0.057826 0.064311 -0.103131 0.026400 0.076731 10.041162 15.109450 -3.584548 1.253286 8.200211 -0.875538 6.813825 0.044897 58 O 3.744372 1.559840 0.788237 -0.531690 36.059674 0.54094248E+03 0.13031177E+05 8.710109 7.275454 0.436918 2.190940 0.998294 27.533820 72.581580 0.692904 0.366945 -1.132148 0.099648 -0.007606 0.042544 0.108617 -0.037603 -0.057830 -0.033224 -0.067149 0.174170 -0.106290 0.020830 0.085459 9.637191 9.495023 -4.311302 -0.942828 12.888980 1.821872 6.527569 0.043821 59 O 2.772743 5.133491 1.365123 -0.679155 50.301386 0.77038296E+03 0.20370840E+05 10.984063 8.811094 -0.195168 1.940709 0.996469 31.074054 87.174517 0.612942 0.377906 -1.118476 -0.068115 -0.015650 0.087197 0.111749 -0.040556 0.016242 -0.033257 0.045877 -0.164378 -0.069738 -0.011445 0.081182 12.187149 8.566318 2.361717 -3.162824 11.807700 -5.557227 16.187428 0.013985 60 O 1.864614 3.202149 2.054615 -0.701789 51.868638 0.73213163E+03 0.19064313E+05 11.237678 8.498573 0.084437 2.034201 0.996182 30.811179 85.042909 0.635828 0.369942 -1.127405 0.084670 0.034511 0.104021 0.138493 -0.027093 0.020751 -0.017896 -0.025937 -0.264605 -0.092913 0.014626 0.078287 13.384463 7.713263 3.077524 0.803964 21.360511 6.647075 11.079614 0.012654 61 O 5.592283 0.203423 6.499927 -0.596172 34.660112 0.52224320E+03 0.12432895E+05 8.374998 7.024693 0.641983 2.255458 0.998136 27.593608 71.599706 0.726095 0.354334 -1.145549 0.039561 -0.047470 -0.064440 0.089280 0.021257 0.033747 -0.058055 0.029068 -0.171411 -0.100681 0.046056 0.054624 9.237830 8.804346 4.300215 0.929579 11.984080 1.917340 6.925066 0.017850 62 O 1.580968 6.814286 7.612122 -0.754649 53.733982 0.83307148E+03 0.22451973E+05 11.484899 9.125601 -0.058092 1.958019 0.997614 32.649145 92.313890 0.606264 0.374862 -1.121318 0.061110 0.026287 -0.083818 0.107009 -0.069768 0.021553 -0.048615 0.139480 0.040774 -0.116384 0.007806 0.108578 13.120382 14.689237 1.448819 -6.502439 8.081740 0.813167 16.590168 0.009421 63 O 1.565065 0.109173 7.927417 -0.576054 38.168745 0.58584825E+03 0.14401648E+05 9.043002 7.570060 0.297920 2.127847 0.998395 28.468262 75.886106 0.679257 0.366813 -1.131895 -0.042473 0.085003 -0.065176 0.115228 -0.023805 0.022872 0.079631 0.057825 0.064313 -0.103138 0.026401 0.076736 10.041234 15.109571 -3.584589 -1.253299 8.200270 0.875546 6.813861 0.044699 64 O 5.344761 6.294339 9.450187 -0.531697 36.059559 0.54094062E+03 0.13031113E+05 8.710054 7.275413 0.436951 2.190947 0.998294 27.533907 72.581603 0.692911 0.366942 -1.132151 -0.099655 0.007607 0.042543 0.108622 -0.037601 0.057831 0.033226 -0.067146 0.174162 -0.106288 0.020829 0.085458 9.637124 9.494958 -4.311262 0.942818 12.888879 -1.821851 6.527535 0.043612 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.859973 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= 6690 The rms potential error without charges in kcal/mol is= 15.33469 The rms potential error with partial charges in kcal/mol is= 4.01144 The RRMSE value at monopole order= 0.26159 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.01872 The RRMSE value at monopole order with cloud penetration is= 0.26207 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66919 The RRMSE value at dipole order= 0.04364 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66768 The RRMSE value at dipole order with cloud penetration= 0.04354 ****************************************************** 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.