64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.478000 0.000000 0.000000 }, { -3.675696 8.971192 0.000000 }, { 0.000000 0.000000 17.243000 }] Er 7.063119 0.210823 4.438348 2.064348 Er -0.422967 4.274773 13.059848 2.064109 Er -2.260815 8.760369 12.804652 2.064018 Er 5.225271 4.696419 4.183152 2.064440 C 7.578184 0.218000 1.688090 0.641883 C 7.907006 0.270033 0.250024 -0.164075 C 4.035941 1.788856 4.976330 0.709652 C 2.814698 0.924930 5.191867 -0.158397 C -0.883194 8.617727 4.881493 -0.169100 C -0.257014 3.292427 3.677932 0.751407 C -0.938032 4.267596 10.309590 0.641730 C -1.266854 4.215563 8.871523 -0.162686 C 2.604211 2.696740 13.597830 0.710065 C 3.825454 3.560666 13.813367 -0.157759 C 3.847650 4.839061 13.502993 -0.169414 C 6.897166 1.193169 12.299432 0.754181 C -2.775880 8.753192 15.554910 0.641971 C -3.104702 8.701159 16.992976 -0.164082 C 0.766363 7.182336 12.266670 0.709842 C 1.987606 8.046262 12.051133 -0.160895 C 5.685498 0.353465 12.361507 -0.168782 C 5.059318 5.678765 13.565068 0.751557 C 5.740336 4.703596 6.933410 0.640125 C 6.069158 4.755629 8.371476 -0.163877 C 2.198093 6.274452 3.645170 0.709649 C 0.976850 5.410526 3.429633 -0.158383 C 0.954654 4.132131 3.740007 -0.169097 C -2.094862 7.778023 4.943568 0.751371 O 4.656710 8.563003 2.501959 -0.677605 O 6.567706 0.813687 2.098473 -0.607302 O 5.127743 1.232642 4.653886 -0.744862 O 3.865414 3.022395 5.112549 -0.621834 O -1.351407 3.807374 3.317553 -0.734166 O -0.150273 2.075934 3.993479 -0.671569 O -1.692254 4.893785 11.123459 -0.677665 O 0.072446 3.671909 10.719973 -0.607740 O 1.512409 3.252954 13.275386 -0.745032 O 2.774738 1.463201 13.734049 -0.621545 O 7.991559 0.678222 11.939053 -0.733320 O 6.790425 2.409662 12.614979 -0.671277 O 0.145594 0.408189 14.741041 -0.677646 O -1.765402 8.157505 15.144527 -0.607450 O -0.325439 7.738550 12.589114 -0.744434 O 0.936890 5.948797 12.130450 -0.621282 O 6.153711 5.163818 13.925447 -0.734247 O 4.952577 6.895258 13.249521 -0.671519 O 6.494558 4.077407 6.119541 -0.677996 O 4.729858 5.299283 6.523027 -0.607409 O 3.289895 5.718238 3.967614 -0.744906 O 2.027566 7.507991 3.508950 -0.621858 O -3.189255 8.292970 5.303947 -0.734266 O -1.988121 6.561530 4.628021 -0.671454 H 7.192207 0.775380 16.762782 0.128338 H 1.868167 1.377168 5.638116 0.130517 H 0.072149 8.097218 4.540944 0.122821 H -0.552055 3.710216 8.141282 0.129146 H 4.771985 3.108428 14.259616 0.130748 H 2.892307 5.359570 13.162444 0.122745 H -2.389903 8.195812 0.480218 0.128274 H 2.934137 7.594024 11.604884 0.128901 H 4.693880 0.807318 12.693779 0.120979 H 5.328629 5.269768 9.069301 0.128742 H 0.030319 5.862764 2.983384 0.130566 H 1.909997 3.611622 4.080556 0.122802 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 7.063119 0.210823 4.438348 2.064348 92.849861 0.18938505E+04 0.57216583E+05 13.611697 11.743190 2.206417 2.480708 0.999867 67.502141 150.067658 0.742458 0.273060 -1.329517 -0.001325 0.015355 0.031449 0.035022 0.032373 0.005227 -0.017912 -0.014624 0.246165 -0.075709 -0.009055 0.084764 15.461364 18.334611 -0.357826 -1.268099 16.250761 0.509172 11.798718 -0.000002 2 Er -0.422967 4.274773 13.059848 2.064109 92.860178 0.18944568E+04 0.57239821E+05 13.612826 11.745424 2.206586 2.480706 0.999867 67.508002 150.090061 0.742350 0.273076 -1.329489 0.001295 -0.015396 0.031545 0.035125 0.032566 -0.005391 0.017953 -0.014139 0.246235 -0.075894 -0.008901 0.084794 15.461531 18.335931 -0.357705 1.264069 16.249942 -0.509194 11.798720 -0.000009 3 Er -2.260815 8.760369 12.804652 2.064018 92.876616 0.18936006E+04 0.57206960E+05 13.614700 11.742061 2.207419 2.480951 0.999866 67.505584 150.070997 0.742530 0.273043 -1.329542 0.000882 -0.015486 -0.031622 0.035221 0.031790 0.005397 -0.018180 -0.015050 0.246143 -0.075239 -0.009604 0.084843 15.471229 18.376746 -0.344572 -1.274127 16.236886 0.508521 11.800055 -0.000005 4 Er 5.225271 4.696419 4.183152 2.064440 92.823896 0.18934970E+04 0.57203131E+05 13.608829 11.741957 2.206480 2.480756 0.999867 67.499191 150.056564 0.742512 0.273053 -1.329528 -0.001350 0.015352 -0.031366 0.034948 0.032507 -0.005478 0.018162 -0.014769 0.246754 -0.076018 -0.009013 0.085031 15.456431 18.329458 -0.356337 1.265641 16.246782 -0.509134 11.793054 -0.000001 5 C 7.578184 0.218000 1.688090 0.641883 22.359111 0.24175653E+03 0.49823349E+04 7.420838 5.563814 -0.189258 1.997702 0.999466 22.212134 62.791022 0.618946 0.480174 -1.011669 0.000434 -0.003918 0.021908 0.022260 0.071266 0.028244 0.020529 -0.047175 -0.283303 -0.100982 -0.026286 0.127269 8.798616 7.352212 -1.661799 -2.442301 5.438915 0.134714 13.604720 0.000023 6 C 7.907006 0.270033 0.250024 -0.164075 41.560199 0.51026962E+03 0.12389832E+05 10.237411 7.398094 0.108311 2.000303 0.999749 30.099501 85.733870 0.627147 0.402227 -1.081844 0.001745 -0.000081 -0.008857 0.009028 0.031168 0.012658 0.015785 -0.034081 -0.069014 -0.029664 -0.022693 0.052357 12.568364 10.299341 -2.103253 -5.271803 6.311540 0.970064 21.094212 -0.000006 7 C 4.035941 1.788856 4.976330 0.709652 23.249884 0.22751322E+03 0.46207582E+04 7.617986 5.443879 -0.236557 1.999177 0.998755 21.327766 59.962296 0.617388 0.488474 -1.006776 0.047086 0.023551 -0.006320 0.053025 -0.014215 0.035179 0.029765 0.006924 0.385995 -0.088444 -0.050047 0.138492 9.113980 10.706914 0.848253 -1.126643 12.245576 0.816694 4.389449 0.000012 8 C 2.814698 0.924930 5.191867 -0.158397 40.036240 0.49135398E+03 0.11827776E+05 9.981147 7.265652 0.183273 2.029026 0.999460 29.716741 84.496773 0.631556 0.402889 -1.080542 -0.017148 -0.006901 -0.019636 0.026968 -0.013086 0.028639 -0.011769 0.000097 0.210568 -0.049740 -0.029621 0.079361 12.024459 13.472529 4.737474 -0.935191 16.931879 1.170157 5.668969 -0.000001 9 C -0.883194 8.617727 4.881493 -0.169100 40.923933 0.49360589E+03 0.11917782E+05 10.200135 7.338329 0.191949 2.037932 0.999317 29.726261 85.168377 0.620077 0.409115 -1.074402 0.003674 0.021633 -0.020669 0.030145 -0.019178 0.009385 -0.040831 -0.014614 0.253648 -0.064884 -0.033743 0.098627 12.324500 13.766968 4.750864 -0.521584 17.661452 1.491795 5.545079 0.000007 10 C -0.257014 3.292427 3.677932 0.751407 21.289438 0.21852539E+03 0.44229965E+04 7.381027 5.453639 -0.503882 1.924860 0.998308 21.213091 60.843220 0.592911 0.510390 -0.989199 -0.045681 -0.033907 -0.016247 0.059164 -0.020008 -0.012243 0.048654 -0.023651 0.325912 -0.078870 -0.045673 0.124544 8.665519 9.871748 1.431970 0.368086 11.818041 -0.539093 4.306768 0.000020 11 C -0.938032 4.267596 10.309590 0.641730 22.375032 0.24181934E+03 0.49840688E+04 7.425079 5.564826 -0.190884 1.997180 0.999464 22.216546 62.811025 0.618828 0.480224 -1.011619 -0.000523 0.003877 0.021945 0.022291 0.071250 -0.028160 -0.020559 -0.046883 -0.283284 -0.100939 -0.026262 0.127201 8.806095 7.352233 -1.659648 2.440362 5.442379 -0.130050 13.623672 0.000022 12 C -1.266854 4.215563 8.871523 -0.162686 41.670024 0.50977302E+03 0.12374848E+05 10.256869 7.396047 0.101506 1.998556 0.999737 30.077078 85.661819 0.627031 0.402396 -1.081723 -0.002303 0.000257 -0.009211 0.009498 0.030444 -0.012285 -0.015840 -0.032854 -0.068674 -0.029144 -0.022231 0.051375 12.605792 10.328470 -2.106709 5.318537 6.321698 -0.986193 21.167209 -0.000005 13 C 2.604211 2.696740 13.597830 0.710065 23.243587 0.22740549E+03 0.46179712E+04 7.616900 5.442789 -0.237271 1.999085 0.998755 21.319895 59.934063 0.617423 0.488510 -1.006769 -0.046887 -0.023728 -0.006444 0.052943 -0.014493 -0.035373 -0.029805 0.007225 0.385371 -0.088701 -0.049658 0.138359 9.112903 10.693534 0.850337 1.128977 12.256008 -0.814255 4.389166 0.000006 14 C 3.825454 3.560666 13.813367 -0.157759 39.985486 0.49095664E+03 0.11815818E+05 9.972883 7.263029 0.181218 2.028630 0.999453 29.703015 84.449116 0.631629 0.402924 -1.080519 0.017382 0.006504 -0.020259 0.027474 -0.013313 -0.028936 0.012147 -0.000457 0.209954 -0.049934 -0.029489 0.079423 12.009602 13.461695 4.745799 0.939531 16.900329 -1.172937 5.666782 -0.000001 15 C 3.847650 4.839061 13.502993 -0.169414 40.923523 0.49381889E+03 0.11924331E+05 10.200021 7.340040 0.191827 2.037828 0.999316 29.732831 85.195042 0.619982 0.409129 -1.074382 -0.003568 -0.021622 -0.020890 0.030276 -0.019236 -0.009373 0.040889 -0.014769 0.252843 -0.064835 -0.033606 0.098441 12.321294 13.773041 4.756986 0.523085 17.645366 -1.492431 5.545475 0.000007 16 C 6.897166 1.193169 12.299432 0.754181 21.337372 0.21811028E+03 0.44126810E+04 7.395548 5.450953 -0.514888 1.922064 0.998186 21.184040 60.755019 0.592625 0.510858 -0.988931 0.044721 0.032572 -0.016463 0.057723 -0.019674 0.012108 -0.048099 -0.024320 0.322250 -0.078041 -0.045129 0.123169 8.693042 9.887895 1.471485 -0.362755 11.875369 0.540397 4.315863 0.000018 17 C -2.775880 8.753192 15.554910 0.641971 22.359703 0.24173969E+03 0.49819452E+04 7.421217 5.563775 -0.189599 1.997603 0.999465 22.211864 62.791812 0.618917 0.480200 -1.011646 -0.000451 0.003878 -0.021893 0.022238 0.071232 0.028285 0.020545 -0.047193 -0.283459 -0.101049 -0.026226 0.127275 8.799717 7.354838 -1.661740 -2.444227 5.438090 0.135656 13.606222 0.000023 18 C -3.104702 8.701159 16.992976 -0.164082 41.562933 0.51027585E+03 0.12390031E+05 10.237945 7.398199 0.108293 2.000299 0.999749 30.099711 85.734841 0.627134 0.402234 -1.081839 -0.001748 0.000060 0.008837 0.009008 0.031131 0.012655 0.015789 -0.034031 -0.069050 -0.029662 -0.022660 0.052322 12.569620 10.300603 -2.103224 -5.273269 6.311563 0.970184 21.096695 -0.000002 19 C 0.766363 7.182336 12.266670 0.709842 23.233681 0.22745169E+03 0.46191459E+04 7.614251 5.443155 -0.235472 1.999517 0.998745 21.323444 59.945650 0.617433 0.488476 -1.006786 -0.047048 -0.023592 0.006203 0.052996 -0.014317 0.035215 0.029629 0.007491 0.386197 -0.088578 -0.049952 0.138530 9.107854 10.681589 0.845651 -1.124116 12.256411 0.820196 4.385560 0.000010 20 C 1.987606 8.046262 12.051133 -0.160895 39.878602 0.49237970E+03 0.11858498E+05 9.952250 7.270151 0.145283 2.019123 0.999718 29.761329 84.641588 0.631769 0.402548 -1.080785 0.016941 0.005748 0.019443 0.026421 -0.013352 0.029396 -0.012845 0.001832 0.214355 -0.050386 -0.030781 0.081168 11.969617 13.452678 4.655908 -0.952440 16.800081 1.165370 5.656091 -0.000002 21 C 5.685498 0.353465 12.361507 -0.168782 40.877856 0.49252400E+03 0.11885149E+05 10.195805 7.331048 0.196249 2.039756 0.999297 29.704239 85.082207 0.620287 0.409200 -1.074345 -0.001063 -0.016825 0.020484 0.026530 -0.019952 0.010484 -0.040333 -0.017719 0.252632 -0.065448 -0.032997 0.098445 12.327891 14.131581 4.950829 -0.551288 17.324485 1.384286 5.527607 0.000007 22 C 5.059318 5.678765 13.565068 0.751557 21.285284 0.21850149E+03 0.44224768E+04 7.380677 5.453758 -0.503970 1.924867 0.998308 21.212385 60.844767 0.592825 0.510468 -0.989142 0.045680 0.033885 0.016098 0.059110 -0.020090 -0.012188 0.048691 -0.023725 0.325980 -0.078983 -0.045598 0.124581 8.663945 9.876752 1.434499 0.368417 11.808887 -0.539785 4.306197 0.000018 23 C 5.740336 4.703596 6.933410 0.640125 22.328981 0.24205142E+03 0.49897336E+04 7.411715 5.565445 -0.181895 1.999624 0.999492 22.230303 62.842509 0.619174 0.479870 -1.011870 -0.000033 -0.003827 -0.022632 0.022953 0.071742 -0.028675 -0.020564 -0.047703 -0.284215 -0.101446 -0.026568 0.128014 8.781021 7.340546 -1.660938 2.421208 5.433604 -0.126287 13.568914 0.000022 24 C 6.069158 4.755629 8.371476 -0.163877 41.460806 0.51062346E+03 0.12400688E+05 10.219270 7.401048 0.102227 1.998393 0.999748 30.106226 85.763448 0.626966 0.402269 -1.081806 0.002888 -0.000715 0.011222 0.011609 0.031413 -0.013147 -0.015665 -0.033326 -0.068555 -0.029918 -0.022498 0.052416 12.523926 10.415063 -2.166365 5.302855 6.330511 -1.019332 20.826203 -0.000006 25 C 2.198093 6.274452 3.645170 0.709649 23.250126 0.22751568E+03 0.46208247E+04 7.618048 5.443921 -0.236515 1.999185 0.998755 21.327954 59.963103 0.617382 0.488476 -1.006774 0.047091 0.023544 0.006246 0.053018 -0.014240 -0.035171 -0.029760 0.006923 0.385981 -0.088463 -0.050020 0.138483 9.113932 10.707452 0.848139 1.126578 12.244908 -0.816868 4.389436 0.000011 26 C 0.976850 5.410526 3.429633 -0.158383 40.032772 0.49131916E+03 0.11826688E+05 9.980503 7.265329 0.183464 2.029103 0.999460 29.715460 84.491295 0.631580 0.402882 -1.080551 -0.017121 -0.006917 0.019536 0.026882 -0.013078 -0.028652 0.011775 0.000071 0.210556 -0.049736 -0.029628 0.079365 12.023323 13.471965 4.736993 0.935442 16.929845 -1.169701 5.668161 0.000002 27 C 0.954654 4.132131 3.740007 -0.169097 40.922784 0.49359836E+03 0.11917530E+05 10.199888 7.338235 0.191981 2.037940 0.999318 29.726053 85.166967 0.620087 0.409111 -1.074407 0.003691 0.021610 0.020571 0.030063 -0.019191 -0.009414 0.040819 -0.014604 0.253602 -0.064881 -0.033732 0.098613 12.323930 13.767035 4.750706 0.522111 17.660288 -1.490988 5.544468 0.000004 28 C -2.094862 7.778023 4.943568 0.751371 21.288531 0.21852276E+03 0.44229157E+04 7.380709 5.453529 -0.503463 1.924992 0.998310 21.212945 60.841974 0.592931 0.510375 -0.989209 -0.045693 -0.033886 0.016222 0.059155 -0.020004 0.012222 -0.048672 -0.023678 0.325853 -0.078867 -0.045667 0.124534 8.665191 9.870817 1.432482 -0.367796 11.817732 0.539542 4.307025 0.000019 29 O 4.656710 8.563003 2.501959 -0.677605 39.870251 0.69402105E+03 0.17803858E+05 9.320389 8.239442 0.176652 2.064654 0.996536 30.362410 82.752039 0.650894 0.366821 -1.131583 0.042032 0.011492 -0.071890 0.084065 0.030971 0.084007 -0.031072 -0.006575 -0.054426 -0.107079 0.028237 0.078842 10.060835 8.493745 -1.681444 2.022453 8.113720 -2.424605 13.575041 -0.000010 30 O 6.567706 0.813687 2.098473 -0.607302 32.632393 0.51669274E+03 0.12320963E+05 8.090317 7.028768 0.373902 2.148990 0.997633 28.480890 75.011992 0.716368 0.358556 -1.137247 -0.013381 0.003019 -0.057527 0.059140 0.047513 -0.051222 0.048402 0.009852 -0.306271 -0.137323 0.038298 0.099025 8.814763 9.987766 -2.193839 -3.150076 7.400346 1.624624 9.056176 -0.000002 31 O 5.127743 1.232642 4.653886 -0.744862 52.998263 0.74744488E+03 0.19561244E+05 11.260233 8.547312 0.070963 2.008025 0.997994 31.646812 87.528451 0.638524 0.366531 -1.130181 -0.117699 0.038881 -0.042662 0.131091 -0.037690 0.013591 0.039947 0.061373 0.274727 -0.103410 0.002593 0.100817 13.320855 20.710541 -4.960299 -4.005629 11.746577 2.146974 7.505448 -0.000001 32 O 3.865414 3.022395 5.112549 -0.621834 40.449379 0.57166926E+03 0.13934531E+05 9.360611 7.394019 0.351111 2.151321 0.996990 28.305066 74.558256 0.700666 0.358631 -1.140972 -0.042744 -0.032953 0.091490 0.106223 -0.042750 0.036324 0.028444 -0.087295 0.185321 -0.103952 0.027104 0.076848 10.907774 8.111998 0.531569 0.478271 18.680083 1.226243 5.931240 -0.000004 33 O -1.351407 3.807374 3.317553 -0.734166 42.118782 0.67879534E+03 0.17374675E+05 9.689524 8.147133 0.111525 2.031416 0.997154 31.175847 85.802184 0.652569 0.366692 -1.127924 0.104563 -0.052898 -0.042260 0.124569 -0.044840 0.003897 0.036630 0.040505 0.229615 -0.093915 0.007508 0.086407 10.688826 15.317152 -3.393094 0.086935 9.825630 0.310358 6.923695 -0.000002 34 O -0.150273 2.075934 3.993479 -0.671569 47.270790 0.69300522E+03 0.17757730E+05 10.459695 8.223450 0.132101 2.061600 0.996530 29.825634 81.040865 0.653209 0.365934 -1.133133 0.043895 0.055595 -0.062681 0.094586 -0.032243 -0.017054 0.024384 -0.098352 0.210309 -0.094411 0.010544 0.083867 12.239170 8.245673 0.967370 0.275975 21.769968 -0.714584 6.701869 -0.000007 35 O -1.692254 4.893785 11.123459 -0.677665 39.880373 0.69444686E+03 0.17818750E+05 9.323263 8.243231 0.171439 2.062613 0.996559 30.382106 82.833735 0.650550 0.366933 -1.131418 -0.042235 -0.011665 -0.071882 0.084184 0.031368 -0.084616 0.031357 -0.006954 -0.054572 -0.107981 0.028643 0.079337 10.061336 8.498226 -1.682045 -2.040162 8.122174 2.432982 13.563609 -0.000010 36 O 0.072446 3.671909 10.719973 -0.607740 32.647136 0.51688837E+03 0.12326725E+05 8.092563 7.029632 0.374767 2.149095 0.997645 28.487854 75.032285 0.716400 0.358509 -1.137291 0.013374 -0.002897 -0.057388 0.058997 0.047474 0.051272 -0.048325 0.009934 -0.305984 -0.137232 0.038281 0.098951 8.819379 9.991757 -2.194262 3.150737 7.403107 -1.624109 9.063275 -0.000002 37 O 1.512409 3.252954 13.275386 -0.745032 52.996433 0.74748510E+03 0.19562366E+05 11.259383 8.547153 0.071593 2.008165 0.998000 31.648594 87.530708 0.638580 0.366498 -1.130218 0.117669 -0.038651 -0.042677 0.131001 -0.037773 -0.013681 -0.039955 0.061342 0.275044 -0.103526 0.002599 0.100926 13.319737 20.704541 -4.958230 4.004560 11.749088 -2.146809 7.505582 0.000002 38 O 2.774738 1.463201 13.734049 -0.621545 40.455258 0.57103568E+03 0.13914937E+05 9.362410 7.389779 0.349838 2.151379 0.996938 28.288097 74.497331 0.700902 0.358617 -1.141007 0.043707 0.033253 0.091264 0.106514 -0.043239 -0.036879 -0.028172 -0.086375 0.184229 -0.104056 0.027612 0.076444 10.914363 8.106666 0.493432 -0.479100 18.705400 -1.208309 5.931022 -0.000001 39 O 7.991559 0.678222 11.939053 -0.733320 42.126932 0.67803842E+03 0.17350439E+05 9.692348 8.143227 0.107667 2.030596 0.997131 31.154831 85.731993 0.652649 0.366750 -1.127881 -0.103922 0.052417 -0.042364 0.123863 -0.044175 -0.004058 -0.036594 0.041564 0.227057 -0.093234 0.007686 0.085548 10.699367 15.346380 -3.379172 -0.087788 9.824905 -0.310395 6.926817 -0.000001 40 O 6.790425 2.409662 12.614979 -0.671277 47.224057 0.69187912E+03 0.17721447E+05 10.453393 8.216482 0.129771 2.061288 0.996426 29.808777 80.974786 0.653528 0.365909 -1.133166 -0.044880 -0.054989 -0.062343 0.094470 -0.031967 0.016862 -0.024427 -0.097630 0.209340 -0.093778 0.010254 0.083523 12.230164 8.228140 0.959355 -0.273637 21.757981 0.717629 6.704370 -0.000005 41 O 0.145594 0.408189 14.741041 -0.677646 39.884173 0.69427355E+03 0.17812097E+05 9.322796 8.241135 0.175722 2.064279 0.996538 30.366931 82.770616 0.650799 0.366838 -1.131561 -0.042100 -0.011500 0.072027 0.084217 0.030976 0.083881 -0.030962 -0.006748 -0.054632 -0.106956 0.028289 0.078667 10.063704 8.499725 -1.681882 2.023681 8.114255 -2.421762 13.577132 -0.000010 42 O -1.765402 8.157505 15.144527 -0.607450 32.642480 0.51676933E+03 0.12323200E+05 8.091907 7.029053 0.374217 2.149012 0.997639 28.483832 75.020061 0.716393 0.358532 -1.137270 0.013280 -0.003104 0.057689 0.059279 0.047473 -0.051107 0.048396 0.009862 -0.306186 -0.137226 0.038261 0.098966 8.818230 9.995255 -2.193563 -3.155106 7.399132 1.624147 9.060302 -0.000002 43 O -0.325439 7.738550 12.589114 -0.744434 52.922964 0.74618183E+03 0.19519261E+05 11.249578 8.539514 0.074109 2.009590 0.997933 31.618080 87.419159 0.638902 0.366482 -1.130258 0.117470 -0.039212 0.042446 0.130914 -0.036916 0.013531 0.039824 0.059996 0.272542 -0.102049 0.001921 0.100128 13.313737 20.691988 -4.911583 -3.996423 11.757975 2.142084 7.491247 -0.000000 44 O 0.936890 5.948797 12.130450 -0.621282 40.439122 0.57155137E+03 0.13931061E+05 9.359205 7.393932 0.350335 2.151232 0.996989 28.298041 74.540271 0.700568 0.358696 -1.140910 0.042968 0.032940 -0.091480 0.106301 -0.042780 0.036406 0.028412 -0.087646 0.185102 -0.104086 0.027283 0.076802 10.901805 8.105942 0.533617 0.478714 18.669205 1.224895 5.930270 -0.000003 45 O 6.153711 5.163818 13.925447 -0.734247 42.122159 0.67880426E+03 0.17374912E+05 9.690036 8.147026 0.112230 2.031627 0.997159 31.176172 85.802313 0.652594 0.366678 -1.127938 -0.104634 0.052752 0.042157 0.124532 -0.044901 0.003910 0.036673 0.040454 0.229803 -0.094000 0.007513 0.086487 10.689197 15.323918 -3.391456 0.086475 9.820274 0.309478 6.923398 -0.000001 46 O 4.952577 6.895258 13.249521 -0.671519 47.255055 0.69295855E+03 0.17756362E+05 10.457566 8.223474 0.132297 2.061740 0.996520 29.823822 81.037433 0.653168 0.365961 -1.133104 -0.044104 -0.055666 0.062512 0.094613 -0.032292 -0.017032 0.024381 -0.098305 0.210187 -0.094394 0.010562 0.083832 12.232945 8.249073 0.972684 0.276868 21.749430 -0.715812 6.700331 -0.000006 47 O 6.494558 4.077407 6.119541 -0.677996 39.863088 0.69436115E+03 0.17814772E+05 9.318261 8.241129 0.178239 2.064946 0.996547 30.372537 82.784851 0.650866 0.366792 -1.131605 0.041800 0.011682 0.072087 0.084145 0.031049 -0.084185 0.030981 -0.006670 -0.055944 -0.107362 0.028419 0.078942 10.054802 8.494726 -1.682940 -2.024897 8.113570 2.422824 13.556109 -0.000010 48 O 4.729858 5.299283 6.523027 -0.607409 32.639844 0.51702214E+03 0.12330513E+05 8.090748 7.030667 0.377505 2.149923 0.997706 28.484781 75.022035 0.716340 0.358521 -1.137299 -0.012941 0.002695 0.057137 0.058646 0.047473 0.051288 -0.048528 0.009877 -0.306917 -0.137574 0.038482 0.099092 8.814877 9.983940 -2.193309 3.148816 7.397137 -1.622619 9.063554 -0.000004 49 O 3.289895 5.718238 3.967614 -0.744906 52.998619 0.74744695E+03 0.19561286E+05 11.260171 8.547256 0.071079 2.008054 0.997994 31.647191 87.529106 0.638535 0.366526 -1.130187 -0.117698 0.038844 0.042600 0.131059 -0.037688 -0.013524 -0.039953 0.061347 0.274872 -0.103412 0.002553 0.100859 13.320550 20.710338 -4.959892 4.005194 11.745988 -2.147170 7.505322 -0.000001 50 O 2.027566 7.507991 3.508950 -0.621858 40.453293 0.57171726E+03 0.13936027E+05 9.361271 7.394379 0.351288 2.151356 0.996992 28.306098 74.562419 0.700640 0.358636 -1.140966 -0.042813 -0.032975 -0.091554 0.106313 -0.042805 -0.036253 -0.028391 -0.087249 0.185286 -0.103928 0.027145 0.076782 10.908527 8.112980 0.531026 -0.478640 18.680732 -1.226659 5.931869 -0.000004 51 O -3.189255 8.292970 5.303947 -0.734266 42.127217 0.67895159E+03 0.17379698E+05 9.690846 8.148121 0.111267 2.031300 0.997153 31.178439 85.812221 0.652522 0.366697 -1.127918 0.104601 -0.052885 0.042173 0.124566 -0.044842 -0.003841 -0.036645 0.040448 0.229453 -0.093875 0.007497 0.086377 10.690782 15.318474 -3.393345 -0.086834 9.827647 -0.311067 6.926226 -0.000002 52 O -1.988121 6.561530 4.628021 -0.671454 47.259418 0.69287038E+03 0.17753397E+05 10.458075 8.222705 0.132046 2.061637 0.996528 29.822759 81.030844 0.653233 0.365939 -1.133130 0.043882 0.055546 0.062676 0.094547 -0.032215 0.017003 -0.024448 -0.098420 0.210491 -0.094448 0.010506 0.083942 12.236970 8.244272 0.968371 -0.275797 21.765926 0.716052 6.700712 -0.000006 53 H 7.192207 0.775380 16.762782 0.128338 1.798021 0.15854047E+02 0.18075759E+03 2.249998 2.170711 -1.445459 2.150661 0.995294 4.035764 11.353582 0.482008 1.114539 -0.749727 -0.030458 0.018246 -0.036628 0.051012 -0.014113 0.010596 -0.006060 0.018857 0.012427 -0.019051 -0.003807 0.022857 2.264407 2.238201 -0.326988 0.382609 1.941416 -0.311622 2.613605 0.000014 54 H 1.868167 1.377168 5.638116 0.130517 1.927420 0.17008358E+02 0.19823193E+03 2.394679 2.276363 -1.582028 2.089016 0.993626 4.203379 12.130217 0.459984 1.142488 -0.741805 -0.041622 0.016525 0.022847 0.050274 -0.008788 -0.015168 0.012233 -0.008497 -0.010302 -0.018564 -0.005730 0.024294 2.446305 2.907738 -0.432203 -0.326868 2.381942 0.179520 2.049234 0.000010 55 H 0.072149 8.097218 4.540944 0.122821 1.735285 0.14478851E+02 0.16389948E+03 2.296025 2.140361 -1.711123 2.018935 0.992989 4.470002 13.181651 0.456028 1.186509 -0.726726 0.034369 -0.020279 -0.017513 0.043580 -0.008274 -0.005762 -0.003099 -0.012275 -0.017110 -0.013176 0.000020 0.013156 2.379070 2.966452 -0.543992 -0.405026 2.365639 0.268582 1.805119 0.000005 56 H -0.552055 3.710216 8.141282 0.129146 1.793909 0.15805438E+02 0.18007823E+03 2.247504 2.168148 -1.447037 2.150711 0.995254 4.029395 11.334428 0.482002 1.115328 -0.749540 0.030803 -0.018418 -0.036517 0.051201 -0.014249 -0.010596 0.006052 0.019049 0.012098 -0.019162 -0.003816 0.022978 2.262232 2.236462 -0.326604 -0.381184 1.939555 0.310810 2.610680 0.000015 57 H 4.771985 3.108428 14.259616 0.130748 1.925373 0.16992757E+02 0.19801518E+03 2.393682 2.275945 -1.579941 2.090318 0.993632 4.200838 12.123918 0.459812 1.143118 -0.741663 0.041646 -0.016662 0.022645 0.050247 -0.008777 0.015161 -0.012147 -0.008540 -0.010374 -0.018556 -0.005668 0.024224 2.444556 2.907970 -0.430930 0.328279 2.377838 -0.182524 2.047861 0.000009 58 H 2.892307 5.359570 13.162444 0.122745 1.735810 0.14487826E+02 0.16402840E+03 2.296528 2.141070 -1.711310 2.018776 0.992990 4.471466 13.187568 0.455932 1.186561 -0.726709 -0.034358 0.020279 -0.017516 0.043572 -0.008278 0.005771 0.003145 -0.012251 -0.017350 -0.013215 0.000022 0.013193 2.379243 2.966972 -0.543463 0.405610 2.365033 -0.268649 1.805725 0.000005 59 H -2.389903 8.195812 0.480218 0.128274 1.798193 0.15855585E+02 0.18077569E+03 2.249881 2.170599 -1.445554 2.150514 0.995297 4.036207 11.354064 0.482103 1.114316 -0.749780 0.030453 -0.018241 0.036607 0.050992 -0.014119 0.010599 -0.006050 0.018880 0.012413 -0.019059 -0.003804 0.022864 2.264298 2.237982 -0.326882 0.382539 1.941170 -0.311738 2.613741 0.000011 60 H 2.934137 7.594024 11.604884 0.128901 1.934153 0.17086787E+02 0.19935397E+03 2.398530 2.280205 -1.578110 2.089343 0.993727 4.215680 12.167837 0.460069 1.141086 -0.742112 0.041557 -0.015890 -0.022585 0.049896 -0.008721 -0.015057 0.011997 -0.008199 -0.010179 -0.018344 -0.005651 0.023996 2.449899 2.915368 -0.433411 -0.328527 2.381921 0.179270 2.052406 0.000008 61 H 4.693880 0.807318 12.693779 0.120979 1.756231 0.14674379E+02 0.16652679E+03 2.303582 2.145765 -1.688989 2.023193 0.993904 4.500325 13.250122 0.458718 1.176620 -0.728878 -0.037251 0.012996 0.017123 0.043009 -0.007092 -0.005955 -0.003494 -0.011150 -0.017899 -0.012891 0.000867 0.012023 2.388564 3.032812 -0.507178 -0.410684 2.328327 0.251762 1.804553 0.000005 62 H 5.328629 5.269768 9.069301 0.128742 1.790450 0.15806314E+02 0.18006965E+03 2.244749 2.168731 -1.447184 2.151485 0.995004 4.021012 11.305946 0.481819 1.115866 -0.749537 -0.033330 0.019515 0.033086 0.050857 -0.014352 -0.010483 0.005685 0.019251 0.009596 -0.018881 -0.004019 0.022900 2.255671 2.256203 -0.337186 -0.382305 1.944759 0.304712 2.566049 0.000015 63 H 0.030319 5.862764 2.983384 0.130566 1.926938 0.17003345E+02 0.19816174E+03 2.394463 2.276178 -1.581749 2.089205 0.993627 4.202785 12.128713 0.459951 1.142640 -0.741770 -0.041621 0.016524 -0.022867 0.050281 -0.008785 0.015160 -0.012224 -0.008495 -0.010319 -0.018556 -0.005726 0.024282 2.446016 2.907472 -0.432177 0.326865 2.381632 -0.179530 2.048945 0.000008 64 H 1.909997 3.611622 4.080556 0.122802 1.735307 0.14478994E+02 0.16390005E+03 2.295957 2.140304 -1.711028 2.018962 0.992991 4.469965 13.181118 0.456060 1.186435 -0.726744 0.034373 -0.020286 0.017488 0.043576 -0.008274 0.005758 0.003097 -0.012275 -0.017128 -0.013172 0.000013 0.013158 2.378986 2.966371 -0.543958 0.405044 2.365549 -0.268569 1.805039 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000207 The total net atomic charge of the unit cell is -0.000004 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= 61166 The rms potential error without charges in kcal/mol is= 8.87739 The rms potential error with partial charges in kcal/mol is= 1.60079 The RRMSE value at monopole order= 0.18032 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58931 The RRMSE value at monopole order with cloud penetration is= 0.17903 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74762 The RRMSE value at dipole order= 0.08422 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72419 The RRMSE value at dipole order with cloud penetration= 0.08158 ****************************************************** 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.