88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.207500 0.000000 0.000000 }, { 0.000000 10.756200 0.000000 }, { 0.000000 -2.119820 17.087009 }] Eu 3.462195 1.906103 12.867372 1.360393 Eu 7.065945 0.292267 12.763141 1.360393 Eu 3.745305 6.730277 4.219637 1.360386 Eu 0.141555 8.344113 4.323868 1.360383 H 3.909348 6.037613 9.561890 0.437141 H 4.929209 5.256092 0.333197 0.136282 H 1.064548 6.200045 7.697698 0.140792 H 0.305598 6.916957 16.068623 0.437142 H 1.325459 -0.937902 8.210308 0.136282 H 4.668298 8.874345 0.845807 0.140793 H 3.298152 2.598767 7.525119 0.437141 H 2.278291 3.380288 16.753812 0.136282 H 6.142952 2.436335 9.389311 0.140793 H 6.901902 1.719423 1.018386 0.437142 H 5.882041 9.574282 8.876701 0.136283 H 2.539202 -0.237965 16.241202 0.140793 C 1.238249 2.668705 14.556423 0.576487 C 5.402021 2.506569 14.944298 0.585965 C 6.360619 2.872124 16.029323 -0.031575 C 0.537679 2.956752 15.841366 0.012005 C 5.848165 5.302304 0.194792 -0.112896 C 1.070314 2.873964 10.829746 0.592371 C 0.511012 3.668030 9.683208 -0.008859 C 2.293427 5.470267 9.878000 0.606328 C 1.138064 4.806169 9.170598 -0.038268 C 0.632818 5.448376 8.034312 -0.121334 C 4.841998 -0.470335 11.074091 0.576492 C 1.798271 -0.308199 10.686215 0.585970 C 2.756869 -0.673754 9.601190 -0.031576 C 4.141430 -0.758382 9.789147 0.012005 C 2.244416 -0.984114 8.348713 -0.112894 C 4.674064 -0.675594 14.800767 0.592376 C 4.114762 -1.469660 15.947305 -0.008861 C 5.897177 7.484303 15.752514 0.606331 C 4.741814 8.148401 16.459916 -0.038268 C 4.236568 9.626014 0.509193 -0.121333 C 5.969252 5.967675 2.530586 0.576486 C 1.805479 6.129811 2.142711 0.585973 C 0.846881 5.764256 1.057686 -0.031578 C 6.669821 5.679628 1.245643 0.012007 C 1.359335 3.334076 16.892217 -0.112893 C 6.137186 5.762416 6.257263 0.592365 C 6.696488 4.968350 7.403801 -0.008857 C 4.914074 3.166113 7.209009 0.606329 C 6.069436 3.830211 7.916411 -0.038268 C 6.574682 3.188004 9.052697 -0.121330 C 2.365502 9.106715 6.012918 0.576486 C 5.409229 8.944579 6.400794 0.585969 C 4.450631 9.310134 7.485819 -0.031576 C 3.066071 9.394762 7.297862 0.012007 C 4.963085 9.620494 8.738296 -0.112893 C 2.533436 9.311974 2.286242 0.592373 C 3.092738 10.106040 1.139704 -0.008859 C 1.310323 1.152077 1.334495 0.606331 C 2.465686 0.487979 0.627093 -0.038269 C 2.970932 -0.989634 16.577816 -0.121329 O 4.182512 2.614720 15.147633 -0.527436 O 2.273966 5.654065 11.092886 -0.446532 O 3.254907 5.843380 9.107376 -0.500900 O 1.386723 1.439019 14.185635 -0.578606 O 5.846724 2.118544 13.806303 -0.609615 O 1.815569 3.581623 13.934456 -0.441368 O 2.317932 2.817011 10.976695 -0.527759 O 0.232802 2.271861 11.547401 -0.502624 O 0.578762 -0.416350 10.482880 -0.527440 O 5.877716 7.300505 14.537627 -0.446534 O 6.858657 7.111190 16.523138 -0.500900 O 4.990473 0.759351 11.444879 -0.578607 O 2.242974 0.079826 11.824210 -0.609619 O 5.419319 -1.383253 11.696058 -0.441374 O 5.921682 -0.618641 14.653819 -0.527763 O 3.836552 -0.073491 14.083113 -0.502623 O 3.024988 6.021660 1.939376 -0.527448 O 4.933534 2.982315 5.994123 -0.446534 O 3.952593 2.793000 7.979633 -0.500900 O 5.820777 7.197361 2.901374 -0.578605 O 1.360776 6.517836 3.280706 -0.609622 O 5.391931 5.054757 3.152553 -0.441364 O 4.889568 5.819369 6.110314 -0.527754 O 6.974698 6.364519 5.539608 -0.502598 O 6.628738 9.052730 6.604129 -0.527444 O 1.329784 1.335875 2.549382 -0.446535 O 0.348843 1.525190 0.563871 -0.500901 O 2.217027 7.877029 5.642130 -0.578606 O 4.964526 8.556554 5.262799 -0.609617 O 1.788181 10.019633 5.390951 -0.441366 O 1.285818 9.255021 2.433190 -0.527753 O 3.370948 8.709871 3.003896 -0.502615 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 3.462195 1.906103 12.867372 1.360393 211.437720 0.57069272E+04 0.23038431E+06 24.678766 21.465745 0.568802 1.870012 0.999364 93.184562 250.731794 0.501112 0.302776 -1.277521 0.014813 -0.003994 -0.032425 0.035871 0.149234 -0.094977 -0.076761 -0.206970 -0.149223 -0.180663 -0.068631 0.249294 28.315347 33.776847 -4.891188 6.633979 20.560979 1.547406 30.608216 0.012826 2 Eu 7.065945 0.292267 12.763141 1.360393 211.437720 0.57069274E+04 0.23038432E+06 24.678761 21.465742 0.568807 1.870013 0.999364 93.184572 250.731797 0.501112 0.302775 -1.277521 0.014817 0.003996 0.032421 0.035869 -0.149234 0.094978 -0.076761 -0.206970 -0.149221 -0.180663 -0.068631 0.249294 28.315342 33.776837 4.891193 -6.633978 20.560981 1.547398 30.608208 0.012836 3 Eu 3.745305 6.730277 4.219637 1.360386 211.439133 0.57069750E+04 0.23038675E+06 24.678880 21.465840 0.568810 1.870012 0.999364 93.184868 250.732992 0.501110 0.302776 -1.277521 -0.014809 0.003987 0.032433 0.035876 0.149238 -0.094979 -0.076762 -0.206973 -0.149232 -0.180666 -0.068634 0.249300 28.315482 33.777021 -4.891205 6.634007 20.561067 1.547423 30.608357 0.012817 4 Eu 0.141555 8.344113 4.323868 1.360383 211.439244 0.57069805E+04 0.23038703E+06 24.678890 21.465851 0.568807 1.870011 0.999364 93.184889 250.733087 0.501110 0.302776 -1.277521 -0.014815 -0.003985 -0.032423 0.035869 -0.149236 0.094978 -0.076761 -0.206972 -0.149228 -0.180664 -0.068633 0.249297 28.315493 33.777054 4.891206 -6.634003 20.561068 1.547436 30.608356 0.012815 5 H 3.909348 6.037613 9.561890 0.437141 0.429269 0.25777628E+01 0.19478358E+02 1.040229 1.021928 -1.307978 2.471674 0.999746 1.994242 5.252229 0.533541 1.519249 -0.664802 0.028239 0.005909 0.010532 0.030713 0.006939 0.006011 -0.002167 0.023338 -0.015537 -0.012966 -0.004433 0.017399 1.040635 1.247651 0.118943 0.077567 0.954820 0.032597 0.919434 0.000061 6 H 4.929209 5.256092 0.333197 0.136282 0.991287 0.71109644E+01 0.68497427E+02 1.700889 1.602768 -1.346912 2.254427 0.994931 3.588102 10.296318 0.469371 1.354704 -0.691630 -0.037775 -0.001302 0.007131 0.038464 0.002883 -0.003634 0.000723 0.007057 -0.013303 -0.006162 -0.001476 0.007638 1.746453 2.325903 0.004854 -0.115391 1.368881 0.099268 1.544576 0.000133 7 H 1.064548 6.200045 7.697698 0.140792 0.905890 0.64257840E+01 0.60620734E+02 1.633168 1.549027 -1.211467 2.328809 0.995701 3.518620 10.139896 0.463647 1.400307 -0.682856 0.018787 0.031908 -0.016479 0.040529 0.005971 -0.000459 -0.001412 -0.009107 -0.014007 -0.005274 -0.004716 0.009991 1.670406 1.575671 0.321549 -0.053026 1.929254 -0.327092 1.506293 0.000020 8 H 0.305598 6.916957 16.068623 0.437142 0.429269 0.25777591E+01 0.19478322E+02 1.040227 1.021927 -1.307978 2.471674 0.999746 1.994240 5.252222 0.533542 1.519248 -0.664802 0.028239 -0.005909 -0.010533 0.030713 -0.006939 -0.006011 -0.002167 0.023338 -0.015537 -0.012966 -0.004433 0.017399 1.040634 1.247649 -0.118943 -0.077567 0.954819 0.032597 0.919433 0.000061 9 H 1.325459 -0.937902 8.210308 0.136282 0.991287 0.71109665E+01 0.68497452E+02 1.700890 1.602769 -1.346909 2.254428 0.994931 3.588101 10.296315 0.469371 1.354704 -0.691630 -0.037775 0.001302 -0.007131 0.038464 -0.002883 0.003634 0.000723 0.007058 -0.013304 -0.006162 -0.001476 0.007638 1.746453 2.325903 -0.004854 0.115391 1.368881 0.099268 1.544576 0.000134 10 H 4.668298 8.874345 0.845807 0.140793 0.905892 0.64258110E+01 0.60621063E+02 1.633172 1.549031 -1.211477 2.328804 0.995701 3.518630 10.139937 0.463646 1.400308 -0.682855 0.018787 -0.031908 0.016478 0.040529 -0.005971 0.000459 -0.001412 -0.009107 -0.014009 -0.005274 -0.004717 0.009991 1.670410 1.575675 -0.321549 0.053026 1.929258 -0.327093 1.506297 0.000022 11 H 3.298152 2.598767 7.525119 0.437141 0.429270 0.25777717E+01 0.19478441E+02 1.040230 1.021929 -1.307977 2.471674 0.999746 1.994246 5.252241 0.533541 1.519247 -0.664802 -0.028239 -0.005909 -0.010532 0.030713 0.006939 0.006011 -0.002167 0.023338 -0.015537 -0.012966 -0.004433 0.017399 1.040636 1.247653 0.118943 0.077567 0.954821 0.032597 0.919435 0.000060 12 H 2.278291 3.380288 16.753812 0.136282 0.991288 0.71109763E+01 0.68497561E+02 1.700890 1.602769 -1.346914 2.254426 0.994931 3.588104 10.296321 0.469371 1.354702 -0.691630 0.037775 0.001302 -0.007131 0.038464 0.002883 -0.003635 0.000723 0.007058 -0.013305 -0.006163 -0.001476 0.007638 1.746454 2.325904 0.004854 -0.115391 1.368881 0.099268 1.544576 0.000133 13 H 6.142952 2.436335 9.389311 0.140793 0.905892 0.64258024E+01 0.60620955E+02 1.633171 1.549030 -1.211471 2.328806 0.995701 3.518625 10.139917 0.463647 1.400307 -0.682856 -0.018787 -0.031908 0.016479 0.040529 0.005971 -0.000459 -0.001413 -0.009107 -0.014008 -0.005274 -0.004717 0.009991 1.670409 1.575674 0.321549 -0.053026 1.929257 -0.327093 1.506295 0.000023 14 H 6.901902 1.719423 1.018386 0.437142 0.429269 0.25777619E+01 0.19478348E+02 1.040228 1.021927 -1.307978 2.471674 0.999746 1.994242 5.252227 0.533542 1.519247 -0.664802 -0.028239 0.005909 0.010533 0.030713 -0.006939 -0.006011 -0.002167 0.023338 -0.015537 -0.012966 -0.004433 0.017399 1.040634 1.247649 -0.118943 -0.077567 0.954819 0.032597 0.919434 0.000060 15 H 5.882041 9.574282 8.876701 0.136283 0.991286 0.71109542E+01 0.68497297E+02 1.700887 1.602766 -1.346909 2.254428 0.994931 3.588098 10.296300 0.469371 1.354702 -0.691630 0.037775 -0.001302 0.007131 0.038464 -0.002883 0.003635 0.000723 0.007058 -0.013305 -0.006163 -0.001476 0.007638 1.746451 2.325900 -0.004854 0.115391 1.368879 0.099267 1.544574 0.000135 16 H 2.539202 -0.237965 16.241202 0.140793 0.905893 0.64258120E+01 0.60621071E+02 1.633172 1.549031 -1.211476 2.328804 0.995701 3.518629 10.139932 0.463647 1.400307 -0.682856 -0.018787 0.031908 -0.016478 0.040529 -0.005971 0.000459 -0.001412 -0.009107 -0.014008 -0.005274 -0.004717 0.009991 1.670410 1.575675 -0.321550 0.053026 1.929259 -0.327093 1.506296 0.000022 17 C 1.238249 2.668705 14.556423 0.576487 23.243093 0.27228756E+03 0.57862180E+04 7.664617 5.944993 -0.333030 1.942343 0.998909 23.244793 66.926073 0.592152 0.486750 -1.007307 0.020279 -0.025428 -0.037325 0.049507 -0.017299 0.095107 -0.013085 0.101915 -0.023179 -0.076578 -0.049798 0.126375 8.797090 7.162015 -0.285295 -3.535938 8.213199 1.768830 11.016056 -0.011375 18 C 5.402021 2.506569 14.944298 0.585965 23.668453 0.25043554E+03 0.51832621E+04 7.558186 5.583479 -0.023630 2.048342 0.999418 22.323450 62.307065 0.633948 0.466815 -1.023479 -0.026577 -0.008942 -0.043808 0.052014 0.000976 -0.021675 -0.055001 -0.143756 -0.081635 -0.074392 -0.033987 0.108379 8.929818 10.870763 0.717586 1.617750 5.410824 2.801798 10.507868 -0.003049 19 C 6.360619 2.872124 16.029323 -0.031575 38.930083 0.44631015E+03 0.10493884E+05 9.970970 7.043152 0.159795 2.061332 0.999411 27.212599 76.604925 0.624997 0.416801 -1.070843 0.018965 0.011471 0.027143 0.035043 -0.011618 -0.013418 -0.010210 -0.030288 -0.031495 -0.028489 0.003173 0.025316 12.216048 14.297063 1.431308 2.129017 6.716484 4.189534 15.634597 0.005966 20 C 0.537679 2.956752 15.841366 0.012005 38.862954 0.44567251E+03 0.10513338E+05 10.079979 7.131671 -0.120677 1.974340 0.999004 27.211517 77.645228 0.606713 0.427955 -1.059932 -0.011804 0.006189 0.033295 0.035864 -0.008119 0.012750 -0.020352 -0.077339 -0.082550 -0.040224 -0.018519 0.058744 12.257764 13.900380 0.145727 -1.367293 6.626817 4.018339 16.246093 0.070240 21 C 5.848165 5.302304 0.194792 -0.112896 36.255186 0.44855346E+03 0.10697301E+05 9.756407 7.238742 -0.153137 1.930868 0.999048 29.759494 88.011111 0.586277 0.438070 -1.044013 0.016556 0.007783 -0.002702 0.018492 -0.008755 0.000261 -0.021804 -0.063826 -0.114258 -0.043238 -0.013825 0.057063 11.497924 11.127360 0.574090 0.734024 6.859111 4.524536 16.507299 0.034698 22 C 1.070314 2.873964 10.829746 0.592371 23.377478 0.25426967E+03 0.53085401E+04 7.643820 5.731884 -0.223616 1.988626 0.998854 22.620782 64.432832 0.605472 0.484542 -1.009040 0.020204 -0.021832 0.050733 0.058811 0.000772 -0.002325 0.084789 -0.088905 -0.001733 -0.065929 -0.043921 0.109850 8.925461 9.382567 -0.202853 0.709318 7.698082 -4.322260 9.695733 -0.006875 23 C 0.511012 3.668030 9.683208 -0.008859 37.740206 0.43928055E+03 0.10281167E+05 9.743790 6.969783 -0.002197 2.003845 0.999133 27.151935 76.100680 0.631070 0.414694 -1.072881 -0.030451 0.024944 -0.026136 0.047250 -0.015515 -0.034336 0.026312 0.015821 0.010143 -0.034659 -0.018478 0.053137 11.728812 10.427921 1.195782 3.551053 12.280902 -5.577509 12.477613 0.042754 24 C 2.293427 5.470267 9.878000 0.606328 21.427707 0.26062369E+03 0.54282090E+04 7.087461 5.753031 -0.153530 2.014468 0.999258 21.784702 60.268232 0.617522 0.476223 -1.022131 0.059798 0.034051 -0.023989 0.072875 -0.049970 -0.006677 -0.054017 -0.060074 -0.107821 -0.077031 -0.015151 0.092182 7.601997 8.883480 2.649865 -0.195984 5.625571 0.241531 8.296941 -0.001033 25 C 1.138064 4.806169 9.170598 -0.038268 37.258306 0.45676537E+03 0.10781680E+05 9.585998 7.088785 -0.046093 1.986944 0.998986 27.507330 77.108525 0.628972 0.412555 -1.075618 -0.043687 -0.009224 -0.014070 0.046815 -0.010011 -0.026691 0.013077 0.006644 0.043373 -0.022991 -0.015982 0.038973 11.083663 10.891767 2.792718 3.298266 11.544247 -3.415179 10.814975 0.021522 26 C 0.632818 5.448376 8.034312 -0.121334 34.251413 0.44517403E+03 0.10555354E+05 9.249900 7.122387 0.030206 1.988206 0.999418 29.414560 85.639875 0.604520 0.427319 -1.054629 -0.009602 -0.017229 -0.000145 0.019725 -0.010720 -0.040178 0.021335 -0.018672 0.003780 -0.045653 -0.003811 0.049464 10.418794 10.711319 1.053099 4.246080 9.278574 -3.346505 11.266488 0.004335 27 C 4.841998 -0.470335 11.074091 0.576492 23.243044 0.27228687E+03 0.57861999E+04 7.664610 5.944987 -0.333030 1.942344 0.998909 23.244755 66.925949 0.592152 0.486751 -1.007306 0.020279 0.025428 0.037325 0.049507 0.017299 -0.095109 -0.013085 0.101916 -0.023179 -0.076579 -0.049798 0.126377 8.797081 7.162004 0.285294 3.535932 8.213189 1.768829 11.016051 -0.011368 28 C 1.798271 -0.308199 10.686215 0.585970 23.668380 0.25043467E+03 0.51832386E+04 7.558164 5.583465 -0.023620 2.048346 0.999418 22.323406 62.306869 0.633950 0.466815 -1.023479 -0.026577 0.008943 0.043808 0.052014 -0.000976 0.021676 -0.055001 -0.143756 -0.081635 -0.074393 -0.033987 0.108379 8.929791 10.870726 -0.717582 -1.617743 5.410809 2.801788 10.507837 -0.003041 29 C 2.756869 -0.673754 9.601190 -0.031576 38.930097 0.44631042E+03 0.10493891E+05 9.970967 7.043151 0.159799 2.061334 0.999411 27.212609 76.604924 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0.055992 -0.030942 0.008356 -0.020901 0.126750 -0.151457 -0.067133 -0.029773 0.096906 6.728009 9.236990 -2.037650 1.693212 5.344719 -0.773749 5.602319 0.004497 68 O 4.990473 0.759351 11.444879 -0.578607 39.627350 0.67136804E+03 0.17069251E+05 9.312697 8.104295 -0.004140 2.040268 0.995239 28.681512 77.655243 0.656676 0.366861 -1.132294 0.011847 -0.009084 -0.034050 0.037179 0.024094 -0.023192 0.015085 -0.091146 -0.103408 -0.060853 -0.008773 0.069626 10.256289 9.043381 1.035435 0.513964 12.113827 3.487565 9.611659 0.141485 69 O 2.242974 0.079826 11.824210 -0.609619 42.030006 0.64824557E+03 0.16356400E+05 9.714272 7.977631 -0.031201 2.022028 0.996557 29.062059 78.681822 0.659354 0.368163 -1.129991 0.008488 -0.041314 -0.018649 0.046116 0.005837 0.037863 -0.013633 -0.073867 0.104447 -0.069429 0.017067 0.052363 11.125458 9.977340 0.489279 2.328510 7.728256 3.803204 15.670778 0.070649 70 O 5.419319 -1.383253 11.696058 -0.441374 26.798553 0.43743831E+03 0.99957781E+04 7.076308 6.491224 0.508747 2.239647 0.996724 25.961711 66.717191 0.742059 0.361217 -1.136281 -0.013621 -0.005209 0.002425 0.014783 -0.031010 -0.028922 -0.046939 0.042173 0.010981 -0.076938 0.034409 0.042529 7.291666 6.503815 -1.091504 1.714962 7.459115 -1.662639 7.912068 0.170067 71 O 5.921682 -0.618641 14.653819 -0.527763 34.551022 0.56521817E+03 0.13749898E+05 8.441504 7.411782 0.282131 2.149206 0.996147 27.348559 72.166566 0.690816 0.364469 -1.135413 -0.026175 -0.014084 0.007308 0.030608 -0.002410 -0.008344 0.037692 0.046631 -0.125727 -0.065019 0.018854 0.046165 9.089418 12.581642 1.556035 -1.930028 7.174914 -1.747146 7.511698 0.140113 72 O 3.836552 -0.073491 14.083113 -0.502623 39.065144 0.57941606E+03 0.14233650E+05 9.326367 7.614495 -0.070813 2.040418 0.994326 27.461529 73.672693 0.664443 0.375252 -1.123154 0.001410 -0.042299 0.011751 0.043924 -0.012503 0.041263 0.027213 0.009084 -0.012726 -0.056004 0.011230 0.044774 10.666733 9.939749 -3.091145 3.825866 9.580967 -4.614480 12.479482 0.142004 73 O 3.024988 6.021660 1.939376 -0.527448 34.156413 0.50237187E+03 0.11844402E+05 8.323989 6.923981 0.571331 2.253099 0.997037 26.621082 68.742202 0.725940 0.357864 -1.142713 -0.013976 -0.006491 -0.015652 0.021965 -0.001826 -0.023755 -0.036733 0.005849 -0.170953 -0.075848 0.031131 0.044718 9.288487 15.286255 -0.284960 0.190930 5.729156 1.046440 6.850048 0.062553 74 O 4.933534 2.982315 5.994123 -0.446534 22.733739 0.35225149E+03 0.75904807E+04 6.117466 5.656337 0.915872 2.365132 0.999567 25.233446 62.045891 0.834527 0.340603 -1.158331 0.013977 0.016390 -0.030656 0.037467 -0.071972 -0.009552 -0.016281 -0.118622 0.131138 -0.116639 0.041475 0.075164 6.142048 4.178437 0.326696 0.026951 5.166706 0.586978 9.081001 0.062289 75 O 3.952593 2.793000 7.979633 -0.500900 23.503114 0.35352737E+03 0.76855851E+04 6.446764 5.763971 0.408575 2.255522 0.995595 24.347187 61.710150 0.799467 0.352413 -1.139429 0.055654 0.003991 -0.004676 0.055992 0.030942 -0.008358 -0.020902 0.126751 -0.151453 -0.067133 -0.029774 0.096907 6.728012 9.236995 2.037652 -1.693214 5.344720 -0.773750 5.602321 0.004496 76 O 5.820777 7.197361 2.901374 -0.578605 39.627362 0.67136821E+03 0.17069257E+05 9.312698 8.104295 -0.004148 2.040265 0.995239 28.681516 77.655267 0.656676 0.366861 -1.132294 -0.011846 -0.009085 -0.034050 0.037179 -0.024092 0.023191 0.015084 -0.091151 -0.103402 -0.060852 -0.008774 0.069626 10.256290 9.043383 -1.035437 -0.513965 12.113830 3.487567 9.611659 0.141495 77 O 1.360776 6.517836 3.280706 -0.609622 42.030146 0.64824840E+03 0.16356480E+05 9.714256 7.977618 -0.031182 2.022033 0.996557 29.062203 78.682077 0.659358 0.368160 -1.129994 -0.008485 -0.041314 -0.018649 0.046115 -0.005841 -0.037863 -0.013634 -0.073889 0.104466 -0.069441 0.017074 0.052367 11.125439 9.977322 -0.489280 -2.328505 7.728245 3.803198 15.670749 0.070638 78 O 5.391931 5.054757 3.152553 -0.441364 26.798416 0.43743533E+03 0.99956928E+04 7.076282 6.491200 0.508755 2.239650 0.996724 25.961636 66.716934 0.742061 0.361216 -1.136281 0.013622 -0.005207 0.002423 0.014783 0.031006 0.028917 -0.046932 0.042166 0.010983 -0.076927 0.034404 0.042522 7.291640 6.503795 1.091502 -1.714956 7.459088 -1.662635 7.912036 0.170091 79 O 4.889568 5.819369 6.110314 -0.527754 34.550628 0.56521053E+03 0.13749674E+05 8.441475 7.411760 0.282118 2.149205 0.996147 27.348303 72.165923 0.690813 0.364472 -1.135410 0.026175 -0.014090 0.007312 0.030612 0.002418 0.008336 0.037674 0.046633 -0.125714 -0.064999 0.018836 0.046163 9.089385 12.581591 -1.556029 1.930023 7.174893 -1.747138 7.511672 0.140133 80 O 6.974698 6.364519 5.539608 -0.502598 39.064231 0.57939971E+03 0.14233166E+05 9.326306 7.614452 -0.070855 2.040410 0.994326 27.460991 73.671353 0.664435 0.375258 -1.123148 -0.001406 -0.042303 0.011756 0.043929 0.012482 -0.041244 0.027203 0.009120 -0.012763 -0.055974 0.011210 0.044763 10.666658 9.939683 3.091119 -3.825837 9.580901 -4.614436 12.479389 0.142074 81 O 6.628738 9.052730 6.604129 -0.527444 34.156292 0.50236961E+03 0.11844337E+05 8.323975 6.923970 0.571326 2.253098 0.997037 26.621010 68.742001 0.725939 0.357864 -1.142713 -0.013977 0.006492 0.015653 0.021966 0.001827 0.023755 -0.036730 0.005849 -0.170946 -0.075845 0.031130 0.044716 9.288470 15.286227 0.284960 -0.190931 5.729146 1.046437 6.850038 0.062553 82 O 1.329784 1.335875 2.549382 -0.446535 22.733715 0.35225110E+03 0.75904680E+04 6.117450 5.656324 0.915881 2.365136 0.999567 25.233486 62.045911 0.834531 0.340602 -1.158333 0.013979 -0.016390 0.030657 0.037469 0.071976 0.009553 -0.016281 -0.118628 0.131153 -0.116646 0.041479 0.075167 6.142032 4.178427 -0.326694 -0.026948 5.166693 0.586975 9.080974 0.062291 83 O 0.348843 1.525190 0.563871 -0.500901 23.503133 0.35352765E+03 0.76855928E+04 6.446768 5.763974 0.408566 2.255519 0.995595 24.347190 61.710168 0.799466 0.352413 -1.139429 0.055654 -0.003991 0.004675 0.055992 -0.030942 0.008357 -0.020902 0.126751 -0.151456 -0.067134 -0.029773 0.096907 6.728017 9.237000 -2.037653 1.693217 5.344724 -0.773751 5.602327 0.004497 84 O 2.217027 7.877029 5.642130 -0.578606 39.627344 0.67136791E+03 0.17069247E+05 9.312694 8.104293 -0.004139 2.040268 0.995239 28.681517 77.655261 0.656676 0.366860 -1.132295 -0.011847 0.009085 0.034051 0.037180 0.024093 -0.023191 0.015084 -0.091149 -0.103408 -0.060853 -0.008774 0.069627 10.256286 9.043378 1.035434 0.513965 12.113825 3.487565 9.611657 0.141491 85 O 4.964526 8.556554 5.262799 -0.609617 42.030077 0.64824676E+03 0.16356432E+05 9.714259 7.977619 -0.031189 2.022031 0.996557 29.062134 78.681938 0.659357 0.368161 -1.129993 -0.008485 0.041314 0.018649 0.046115 0.005839 0.037863 -0.013633 -0.073881 0.104458 -0.069436 0.017072 0.052364 11.125443 9.977325 0.489280 2.328504 7.728245 3.803199 15.670758 0.070647 86 O 1.788181 10.019633 5.390951 -0.441366 26.798501 0.43743722E+03 0.99957482E+04 7.076304 6.491219 0.508753 2.239649 0.996724 25.961662 66.717074 0.742059 0.361217 -1.136281 0.013622 0.005208 -0.002423 0.014783 -0.031007 -0.028920 -0.046933 0.042169 0.010985 -0.076930 0.034404 0.042525 7.291662 6.503813 -1.091504 1.714961 7.459110 -1.662639 7.912062 0.170088 87 O 1.285818 9.255021 2.433190 -0.527753 34.550775 0.56521317E+03 0.13749746E+05 8.441465 7.411750 0.282139 2.149211 0.996147 27.348443 72.166174 0.690817 0.364469 -1.135413 0.026175 0.014085 -0.007306 0.030609 -0.002410 -0.008345 0.037690 0.046628 -0.125719 -0.065015 0.018853 0.046162 9.089373 12.581582 1.556025 -1.930017 7.174879 -1.747132 7.511658 0.140146 88 O 3.370948 8.709871 3.003896 -0.502615 39.065043 0.57941439E+03 0.14233592E+05 9.326326 7.614464 -0.070801 2.040422 0.994326 27.461538 73.672562 0.664447 0.375250 -1.123156 -0.001411 0.042299 -0.011750 0.043924 -0.012507 0.041267 0.027214 0.009080 -0.012725 -0.056010 0.011233 0.044776 10.666683 9.939702 -3.091129 3.825846 9.580926 -4.614454 12.479423 0.142026 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.855877 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= 11780 The rms potential error without charges in kcal/mol is= 6.80368 The rms potential error with partial charges in kcal/mol is= 0.85297 The RRMSE value at monopole order= 0.12537 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81369 The RRMSE value at monopole order with cloud penetration is= 0.11960 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.80786 The RRMSE value at dipole order= 0.11874 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76140 The RRMSE value at dipole order with cloud penetration= 0.11191 ****************************************************** 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.