208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.001000 0.000000 0.000000 }, { 8.000502 14.292770 0.000000 }, { 8.000502 0.000017 14.292770 }] Dy 17.449893 5.425695 13.809531 2.003099 Dy 22.712142 1.616386 13.935594 1.990949 Dy 9.449392 1.720716 7.629624 2.003107 Dy 14.711641 5.530025 7.503561 1.990945 Dy 13.449642 0.483254 12.572063 2.003110 Dy 18.711891 0.357187 8.762754 1.990954 Dy 21.450143 6.663157 8.867092 2.003108 Dy 26.712392 6.789224 12.676401 1.990948 Dy 14.552111 8.867092 0.483239 2.003100 Dy 9.289862 12.676401 0.357176 1.990949 Dy 22.552612 12.572071 6.663146 2.003107 Dy 17.290363 8.762762 6.789209 1.990945 Dy 18.552362 13.809533 1.720707 2.003110 Dy 13.290113 13.935600 5.530016 1.990954 Dy 10.551861 7.629630 5.425678 2.003108 Dy 5.289612 7.503563 1.616369 1.990949 H 23.091045 3.553195 10.650972 0.073099 H 17.247480 5.722837 10.242199 0.075540 H 15.090545 3.593215 10.788183 0.073098 H 9.246980 1.423573 11.196956 0.075540 H 19.090795 3.641811 10.699568 0.073099 H 13.247230 4.050586 12.869210 0.075541 H 11.090295 3.504600 10.739587 0.073100 H 21.247730 3.095824 8.569945 0.075541 H 8.910959 10.739592 3.641798 0.073099 H 14.754524 8.569950 4.050571 0.075540 H 16.911459 10.699572 3.504587 0.073098 H 22.755024 12.869214 3.095814 0.075539 H 12.911209 10.650976 3.593202 0.073099 H 18.754774 10.242201 1.423560 0.075541 H 20.911709 10.788187 3.553183 0.073100 H 10.754274 11.196963 5.722825 0.075541 C 22.423804 3.934813 11.175517 0.209648 C 21.033317 4.227817 12.774878 -0.004336 C 20.882907 5.246890 11.835843 -0.043805 C 20.414078 3.927670 14.078378 0.670624 C 19.990052 6.394599 11.720071 0.645535 C 16.405828 5.932941 10.578079 0.235394 C 14.829729 6.351721 11.963048 0.000374 C 14.352899 6.468920 10.653831 0.006192 C 14.244093 6.498938 13.307998 0.630112 C 13.005615 6.699033 10.094983 0.652845 C 14.423303 3.211598 10.263638 0.209648 C 13.032816 2.918594 8.664277 -0.004336 C 12.882407 1.899521 9.603312 -0.043805 C 12.413577 3.218741 7.360777 0.670621 C 11.989551 0.751811 9.719084 0.645536 C 8.405327 1.213469 10.861076 0.235394 C 6.829228 0.794689 9.476107 0.000373 C 22.353399 0.677490 10.785324 0.006192 C 6.243591 0.647472 8.131157 0.630115 C 21.006114 0.447377 11.344172 0.652844 C 18.423553 3.117266 11.081185 0.209649 C 17.033066 1.517906 11.374186 -0.004340 C 16.882657 2.456942 12.393261 -0.043814 C 16.413827 0.214405 11.074038 0.670628 C 15.989802 2.572715 13.540970 0.645551 C 12.405578 3.714706 13.079314 0.235382 C 10.829479 2.329738 13.498092 0.000372 C 10.352649 3.638955 13.615293 0.006192 C 10.243842 0.984788 13.645308 0.630103 C 25.006365 4.197803 13.845406 0.652837 C 10.423053 4.029144 10.357970 0.209651 C 9.032567 5.628505 10.064969 -0.004340 C 8.882157 4.689469 9.045894 -0.043813 C 24.414328 6.932006 10.365117 0.670625 C 7.989301 4.573696 7.898185 0.645552 C 20.406077 3.431704 8.359841 0.235384 C 18.829979 4.816673 7.941063 0.000371 C 18.353149 3.507455 7.823862 0.006191 C 18.244342 6.161622 7.793847 0.630101 C 17.005864 2.948607 7.593749 0.652837 C 9.578200 10.357974 3.117253 0.209648 C 10.968687 10.064970 1.517892 -0.004336 C 11.119097 9.045897 2.456927 -0.043805 C 11.587926 10.365117 0.214392 0.670624 C 12.011952 7.898188 2.572699 0.645535 C 15.596176 8.359846 3.714691 0.235394 C 17.172275 7.941066 2.329722 0.000374 C 17.649105 7.823867 3.638939 0.006192 C 17.757911 7.793849 0.984772 0.630112 C 18.996389 7.593754 4.197787 0.652845 C 17.578701 11.081189 4.029132 0.209648 C 18.969188 11.374193 5.628493 -0.004336 C 19.119597 12.393266 4.689458 -0.043805 C 19.588427 11.074046 6.931993 0.670621 C 20.012453 13.540976 4.573686 0.645536 C 23.596677 13.079318 3.431694 0.235394 C 25.172776 13.498098 4.816663 0.000373 C 9.648605 13.615297 3.507446 0.006192 C 25.758413 13.645315 6.161613 0.630115 C 10.995890 13.845410 2.948598 0.652844 C 13.578451 11.175521 3.211585 0.209649 C 14.968938 12.774881 2.918584 -0.004340 C 15.119347 11.835845 1.899509 -0.043814 C 15.588177 14.078382 3.218732 0.670628 C 16.012202 11.720072 0.751800 0.645551 C 19.596426 10.578081 1.213456 0.235382 C 21.172525 11.963049 0.794678 0.000372 C 21.649355 10.653832 0.677477 0.006192 C 21.758162 13.307999 0.647462 0.630103 C 6.995639 10.094984 0.447364 0.652837 C 21.578951 10.263643 3.934800 0.209651 C 22.969437 8.664282 4.227801 -0.004340 C 23.119847 9.603318 5.246876 -0.043813 C 7.587676 7.360781 3.927653 0.670625 C 24.012703 9.719091 6.394585 0.645552 C 11.595927 10.861083 5.932929 0.235384 C 13.172025 9.476114 6.351707 0.000371 C 13.648855 10.785332 6.468908 0.006191 C 13.757662 8.131165 6.498923 0.630101 C 14.996140 11.344180 6.699021 0.652837 N 21.786964 5.048219 10.822485 -0.454290 N 22.028579 3.398835 12.348953 -0.425244 N 15.380163 6.188781 9.799123 -0.448077 N 16.153012 5.997260 11.888726 -0.482735 N 13.786463 2.098191 10.616670 -0.454293 N 14.028078 3.747575 9.090202 -0.425242 N 7.379663 0.957629 11.640032 -0.448076 N 8.152511 1.149150 9.550429 -0.482737 N 17.786714 3.470299 12.194591 -0.454296 N 18.028328 1.943829 10.545206 -0.425234 N 11.379914 4.493663 13.335154 -0.448070 N 12.152762 2.404060 13.143631 -0.482731 N 9.786213 3.676111 9.244564 -0.454298 N 10.027829 5.202581 10.893949 -0.425235 N 19.380413 2.652748 8.104001 -0.448072 N 20.153261 4.742351 8.295524 -0.482729 N 10.215040 9.244568 3.470285 -0.454290 N 9.973425 10.893952 1.943817 -0.425244 N 16.621841 8.104006 4.493647 -0.448077 N 15.848992 8.295527 2.404044 -0.482735 N 18.215541 12.194596 3.676100 -0.454293 N 17.973926 10.545212 5.202568 -0.425242 N 24.622341 13.335158 2.652738 -0.448076 N 23.849493 13.143637 4.742341 -0.482737 N 14.215290 10.822488 2.098179 -0.454296 N 13.973676 12.348958 3.747564 -0.425234 N 20.622090 9.799124 0.957616 -0.448070 N 19.849242 11.888727 1.149139 -0.482731 N 22.215791 10.616676 5.048206 -0.454298 N 21.974175 9.090206 3.398821 -0.425235 N 12.621591 11.640039 6.188769 -0.448072 N 11.848743 9.550436 5.997246 -0.482729 O 11.450316 4.576545 0.248694 -0.685071 O 12.922408 2.942882 0.410202 -0.645760 O 20.265269 7.255023 10.819627 -0.645395 O 18.994790 6.513230 12.461866 -0.667224 O 6.992438 6.175906 -0.018581 -0.667695 O 13.080820 6.959166 13.516673 -0.728946 O 12.927210 6.521801 8.837220 -0.633384 O 12.058356 7.060641 10.813910 -0.661460 O 11.450317 2.569848 6.897691 -0.685071 O 12.922409 4.203512 6.736183 -0.645756 O 20.265270 14.184158 10.619528 -0.645394 O 10.994288 0.633180 8.977289 -0.667228 O 6.992438 0.970488 7.164966 -0.667695 O 5.080319 0.187245 7.922482 -0.728949 O 20.927710 0.624609 12.601935 -0.633383 O 20.058855 0.085769 10.625245 -0.661460 O 23.451069 14.044090 11.722930 -0.685069 O 24.923161 13.882580 10.089266 -0.645762 O 8.264517 3.473143 0.108625 -0.645395 O 14.994539 1.830920 13.659600 -0.667227 O 10.992689 0.018596 13.322291 -0.667685 O 9.080570 0.776114 14.105535 -0.728942 O 24.927961 5.455567 13.668176 -0.633386 O 24.059106 3.478877 14.207013 -0.661451 O 23.451068 7.395091 9.716225 -0.685068 O 24.923160 7.556601 11.349889 -0.645759 O 8.264518 3.673250 7.037760 -0.645398 O 22.995039 5.315490 7.779555 -0.667228 O 18.993189 7.127814 8.116864 -0.667684 O 17.081069 6.370296 7.333620 -0.728942 O 16.927459 1.690844 7.770979 -0.633388 O 16.058605 3.667533 7.232142 -0.661449 O 20.551688 9.716242 14.044076 -0.685071 O 19.079596 11.349905 13.882568 -0.645760 O 11.736735 7.037764 3.473143 -0.645395 O 13.007214 7.779557 1.830904 -0.667224 O 17.009064 8.116864 0.018581 -0.667695 O 18.921184 7.333621 0.776097 -0.728946 O 19.074794 7.770986 5.455550 -0.633384 O 19.943648 7.232146 3.478860 -0.661460 O 20.551687 11.722939 7.395079 -0.685071 O 19.079595 10.089275 7.556587 -0.645756 O 11.736734 0.108629 3.673242 -0.645394 O 21.007716 13.659607 5.315481 -0.667228 O 25.009566 13.322299 7.127804 -0.667695 O 26.921685 14.105542 6.370288 -0.728949 O 11.074294 13.668178 1.690835 -0.633383 O 11.943149 14.207018 3.667525 -0.661460 O 8.550935 0.248697 2.569840 -0.685069 O 7.078843 0.410207 4.203504 -0.645762 O 23.737487 10.819644 14.184145 -0.645395 O 17.007465 12.461867 0.633170 -0.667227 O 13.008813 -0.018579 0.970479 -0.667685 O 22.921434 13.516673 0.187235 -0.728942 O 7.074043 8.837220 0.624594 -0.633386 O 7.942898 10.813910 0.085757 -0.661451 O 8.550936 6.897696 4.576545 -0.685068 O 7.078844 6.736186 2.942881 -0.645759 O 23.737486 10.619537 7.255010 -0.645398 O 9.006965 8.977297 6.513215 -0.667228 O 13.008815 7.164973 6.175906 -0.667684 O 14.920935 7.922491 6.959150 -0.728942 O 15.074545 12.601943 6.521791 -0.633388 O 15.943399 10.625254 7.060628 -0.661449 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 Dy 17.449893 5.425695 13.809531 2.003099 105.026491 0.23718010E+04 0.75892475E+05 14.639631 13.159339 2.377591 2.484694 0.999724 73.205501 168.133741 0.699140 0.273792 -1.327065 0.016701 0.069484 0.134895 0.152655 0.058661 -0.035938 0.075612 -0.204499 0.316705 -0.181521 0.023300 0.158221 15.679417 20.563988 -1.505805 1.451702 14.296856 1.391222 12.177406 0.000008 2 Dy 22.712142 1.616386 13.935594 1.990949 123.360291 0.27847998E+04 0.92599906E+05 16.402505 14.296891 2.551803 2.522848 0.999738 74.283207 172.964147 0.669220 0.275246 -1.327547 0.002679 -0.001552 0.108686 0.108730 0.050614 0.024311 0.031799 0.081637 0.207036 -0.101586 0.010022 0.091565 18.482639 17.139140 -0.063837 1.989322 22.930004 -4.959538 15.378772 0.000002 3 Dy 9.449392 1.720716 7.629624 2.003107 105.023061 0.23717001E+04 0.75888362E+05 14.639227 13.158977 2.377606 2.484701 0.999724 73.204969 168.130965 0.699157 0.273789 -1.327070 0.016702 -0.069484 -0.134894 0.152655 -0.058692 0.035908 0.075611 -0.204500 0.316698 -0.181527 0.023307 0.158220 15.678987 20.563415 1.505749 -1.451675 14.296463 1.391140 12.177083 0.000008 4 Dy 14.711641 5.530025 7.503561 1.990945 123.363486 0.27848805E+04 0.92603289E+05 16.402841 14.297135 2.551807 2.522848 0.999738 74.283437 172.965498 0.669212 0.275247 -1.327545 0.002683 0.001555 -0.108686 0.108730 -0.050653 -0.024349 0.031800 0.081630 0.207057 -0.101613 0.010006 0.091606 18.483082 17.139561 0.063823 -1.989293 22.930646 -4.959740 15.379039 0.000002 5 Dy 13.449642 0.483254 12.572063 2.003110 105.023096 0.23717021E+04 0.75888450E+05 14.639242 13.158993 2.377614 2.484703 0.999724 73.204923 168.130951 0.699156 0.273789 -1.327069 0.016705 -0.134890 0.069481 0.152650 0.035918 0.058658 -0.075602 -0.260598 0.148421 -0.181512 0.023301 0.158211 15.679001 20.563404 -1.451676 -1.505769 12.177101 -1.391170 14.296497 0.000008 6 Dy 18.711891 0.357187 8.762754 1.990954 123.356690 0.27846982E+04 0.92595675E+05 16.402159 14.296594 2.551775 2.522842 0.999738 74.282875 172.962500 0.669230 0.275244 -1.327549 0.002683 -0.108692 -0.001566 0.108737 -0.024335 0.050614 -0.031781 -0.062693 -0.225941 -0.101572 0.010005 0.091567 18.482249 17.138777 -1.989238 -0.063774 15.378435 4.959391 22.929534 0.000002 7 Dy 21.450143 6.663157 8.867092 2.003108 105.025171 0.23717583E+04 0.75890713E+05 14.639476 13.159183 2.377612 2.484702 0.999724 73.205083 168.131958 0.699148 0.273791 -1.327067 0.016707 0.134892 -0.069481 0.152652 -0.035944 -0.058683 -0.075602 -0.260602 0.148421 -0.181537 0.023325 0.158212 15.679275 20.563910 1.451671 1.505886 12.177217 -1.391189 14.296697 0.000008 8 Dy 26.712392 6.789224 12.676401 1.990948 123.360414 0.27848023E+04 0.92600049E+05 16.402545 14.296918 2.551767 2.522837 0.999738 74.283293 172.964635 0.669218 0.275246 -1.327546 0.002682 0.108694 0.001567 0.108738 0.024296 -0.050656 -0.031782 -0.062693 -0.225946 -0.101607 0.010058 0.091550 18.482695 17.139161 1.989277 0.063733 15.378796 4.959570 22.930128 0.000002 9 Dy 14.552111 8.867092 0.483239 2.003100 105.026448 0.23717998E+04 0.75892428E+05 14.639626 13.159335 2.377591 2.484694 0.999724 73.205499 168.133721 0.699141 0.273792 -1.327065 -0.016701 -0.069484 -0.134895 0.152655 0.058661 -0.035938 0.075612 -0.204500 0.316705 -0.181521 0.023300 0.158221 15.679411 20.563979 -1.505804 1.451701 14.296851 1.391221 12.177402 0.000008 10 Dy 9.289862 12.676401 0.357176 1.990949 123.360262 0.27847991E+04 0.92599878E+05 16.402501 14.296889 2.551803 2.522848 0.999738 74.283207 172.964139 0.669220 0.275246 -1.327548 -0.002679 0.001552 -0.108686 0.108730 0.050614 0.024311 0.031799 0.081637 0.207036 -0.101586 0.010022 0.091564 18.482635 17.139135 -0.063838 1.989321 22.929998 -4.959537 15.378770 0.000003 11 Dy 22.552612 12.572071 6.663146 2.003107 105.023049 0.23716998E+04 0.75888348E+05 14.639225 13.158975 2.377606 2.484701 0.999724 73.204968 168.130959 0.699157 0.273789 -1.327070 -0.016702 0.069484 0.134894 0.152655 -0.058692 0.035908 0.075611 -0.204500 0.316698 -0.181527 0.023307 0.158220 15.678986 20.563413 1.505749 -1.451674 14.296462 1.391140 12.177082 0.000008 12 Dy 17.290363 8.762762 6.789209 1.990945 123.363505 0.27848810E+04 0.92603310E+05 16.402843 14.297137 2.551807 2.522848 0.999738 74.283439 172.965509 0.669212 0.275247 -1.327545 -0.002683 -0.001555 0.108686 0.108730 -0.050653 -0.024349 0.031800 0.081630 0.207057 -0.101613 0.010006 0.091606 18.483084 17.139563 0.063822 -1.989293 22.930650 -4.959741 15.379040 0.000002 13 Dy 18.552362 13.809533 1.720707 2.003110 105.023071 0.23717014E+04 0.75888422E+05 14.639239 13.158991 2.377614 2.484703 0.999724 73.204920 168.130936 0.699156 0.273789 -1.327069 -0.016705 0.134890 -0.069481 0.152650 0.035918 0.058658 -0.075602 -0.260598 0.148421 -0.181512 0.023301 0.158211 15.678997 20.563398 -1.451675 -1.505768 12.177099 -1.391170 14.296495 0.000008 14 Dy 13.290113 13.935600 5.530016 1.990954 123.356654 0.27846973E+04 0.92595637E+05 16.402156 14.296591 2.551775 2.522842 0.999738 74.282872 172.962484 0.669230 0.275244 -1.327549 -0.002683 0.108692 0.001566 0.108737 -0.024335 0.050614 -0.031780 -0.062692 -0.225941 -0.101571 0.010005 0.091566 18.482244 17.138772 -1.989238 -0.063775 15.378432 4.959390 22.929527 0.000002 15 Dy 10.551861 7.629630 5.425678 2.003108 105.025171 0.23717583E+04 0.75890714E+05 14.639476 13.159183 2.377612 2.484702 0.999724 73.205084 168.131961 0.699148 0.273791 -1.327067 -0.016707 -0.134892 0.069481 0.152652 -0.035944 -0.058683 -0.075602 -0.260602 0.148421 -0.181537 0.023325 0.158212 15.679274 20.563909 1.451670 1.505886 12.177217 -1.391189 14.296697 0.000008 16 Dy 5.289612 7.503563 1.616369 1.990949 123.360366 0.27848010E+04 0.92599997E+05 16.402541 14.296914 2.551767 2.522837 0.999738 74.283286 172.964606 0.669218 0.275246 -1.327546 -0.002682 -0.108694 -0.001567 0.108738 0.024296 -0.050656 -0.031782 -0.062692 -0.225946 -0.101607 0.010057 0.091550 18.482689 17.139154 1.989276 0.063735 15.378792 4.959569 22.930121 0.000002 17 H 23.091045 3.553195 10.650972 0.073099 1.002339 0.71427550E+01 0.69477560E+02 1.759148 1.640571 -1.283207 2.252208 0.993192 4.033574 11.963792 0.445627 1.413044 -0.678496 0.037083 -0.021107 -0.026075 0.050005 -0.012575 -0.006203 0.000276 0.002572 0.012848 -0.015604 0.002372 0.013232 1.813945 2.118218 -0.324966 -0.480562 1.628115 0.232076 1.695503 0.000001 18 H 17.247480 5.722837 10.242199 0.075540 1.044727 0.71558722E+01 0.69236195E+02 1.776188 1.618207 -1.155447 2.318695 0.994550 3.836558 11.137204 0.461316 1.372262 -0.687439 0.048361 -0.004959 -0.016318 0.051280 -0.002904 -0.000734 -0.000698 0.028660 -0.000027 -0.014657 0.000001 0.014656 1.866567 2.534580 -0.268041 -0.439438 1.449170 0.068120 1.615950 0.000001 19 H 15.090545 3.593215 10.788183 0.073098 1.002335 0.71427244E+01 0.69477243E+02 1.759150 1.640572 -1.283220 2.252202 0.993192 4.033576 11.963827 0.445625 1.413052 -0.678494 0.037083 0.021108 0.026075 0.050006 0.012565 0.006193 0.000276 0.002572 0.012849 -0.015591 0.002374 0.013218 1.813947 2.118221 0.324966 0.480563 1.628115 0.232075 1.695505 0.000001 20 H 9.246980 1.423573 11.196956 0.075540 1.044727 0.71558821E+01 0.69236346E+02 1.776192 1.618212 -1.155453 2.318692 0.994550 3.836559 11.137228 0.461314 1.372268 -0.687438 0.048362 0.004958 0.016317 0.051280 0.002896 0.000726 -0.000698 0.028660 -0.000026 -0.014656 0.000002 0.014653 1.866571 2.534585 0.268041 0.439436 1.449175 0.068120 1.615953 0.000001 21 H 19.090795 3.641811 10.699568 0.073099 1.002335 0.71427431E+01 0.69477576E+02 1.759161 1.640583 -1.283225 2.252200 0.993191 4.033599 11.963968 0.445619 1.413067 -0.678491 0.037082 0.026074 -0.021107 0.050005 0.006193 -0.012575 -0.000270 -0.005139 -0.010281 -0.015602 0.002380 0.013222 1.813959 2.118235 0.480566 -0.324969 1.695515 -0.232077 1.628127 0.000001 22 H 13.247230 4.050586 12.869210 0.075541 1.044735 0.71559498E+01 0.69237200E+02 1.776204 1.618221 -1.155470 2.318684 0.994549 3.836585 11.137338 0.461311 1.372270 -0.687437 0.048360 0.016317 -0.004958 0.051279 0.000726 -0.002905 0.000704 0.014344 -0.042979 -0.014659 0.000003 0.014656 1.866584 2.534606 0.439442 -0.268044 1.615963 -0.068121 1.449182 0.000001 23 H 11.090295 3.504600 10.739587 0.073100 1.002321 0.71426350E+01 0.69476436E+02 1.759165 1.640587 -1.283216 2.252206 0.993192 4.033599 11.964059 0.445611 1.413094 -0.678486 0.037082 -0.026074 0.021107 0.050005 -0.006202 0.012565 -0.000271 -0.005140 -0.010279 -0.015596 0.002374 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10.026664 9.143392 -1.589654 -3.078519 8.395514 -2.620691 12.541087 -0.000001 35 C 20.882907 5.246890 11.835843 -0.043805 35.619006 0.46368922E+03 0.11101156E+05 9.464413 7.221431 -0.036390 1.970579 0.999562 29.147448 85.128493 0.606616 0.421746 -1.058647 0.071805 -0.046704 -0.036678 0.093180 0.009537 -0.011639 0.026355 0.049361 -0.086592 -0.050035 0.008362 0.041673 10.731199 11.416494 -5.592984 -0.736637 12.682518 -1.891580 8.094585 -0.000001 36 C 20.414078 3.927670 14.078378 0.670624 22.112344 0.24375138E+03 0.50619942E+04 7.458517 5.714635 -0.370462 1.947960 0.998777 22.358270 64.615282 0.587044 0.502413 -0.994707 -0.032487 -0.012863 0.101374 0.107227 0.075137 0.043615 0.060143 -0.030338 -0.014750 -0.074745 -0.047616 0.122361 8.235407 8.641777 -2.823224 -1.765668 7.597946 -1.028423 8.466498 0.000004 37 C 19.990052 6.394599 11.720071 0.645535 21.958538 0.24574222E+03 0.51149274E+04 7.410522 5.717397 -0.224295 1.989688 0.999349 22.666365 65.630316 0.589927 0.498825 -0.996257 -0.061670 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9.141892 6.974680 -0.038428 1.977983 0.999413 28.011624 80.069212 0.623481 0.418189 -1.064810 0.089933 0.000162 -0.027915 0.094166 0.002400 -0.022369 0.000966 -0.028328 -0.108076 -0.046097 0.013702 0.032395 10.345375 14.342280 -2.018409 2.382911 5.246206 -0.164628 11.447640 -0.000001 41 C 14.244093 6.498938 13.307998 0.630112 23.020802 0.25011115E+03 0.52358867E+04 7.671685 5.745475 -0.366333 1.933509 0.998902 23.208248 67.689593 0.591151 0.494937 -0.996866 -0.033405 0.020958 0.064554 0.075646 0.054289 0.018232 -0.017953 -0.121338 -0.237009 -0.090750 -0.030699 0.121449 8.917114 9.398339 -1.794575 -2.222928 5.605840 2.212596 11.747164 0.000002 42 C 13.005615 6.699033 10.094983 0.652845 21.307655 0.23604937E+03 0.48392581E+04 7.129382 5.523039 -0.196278 2.005881 0.998997 21.911951 61.926725 0.616518 0.484601 -1.008618 -0.090270 0.028959 -0.038241 0.102224 0.042677 0.003897 -0.031005 -0.150985 -0.176978 -0.072403 -0.048507 0.120909 7.852662 10.184263 -1.303911 -0.712514 4.296033 0.294772 9.077689 0.000003 43 C 14.423303 3.211598 10.263638 0.209648 22.529917 0.31112113E+03 0.68508070E+04 7.349083 6.175127 -0.263227 1.943892 0.997230 26.318957 77.701397 0.605202 0.459614 -1.019577 -0.032801 -0.033906 -0.047434 0.066899 -0.020636 -0.013830 0.046411 0.050166 -0.033323 -0.062323 0.007085 0.055238 7.860801 8.839267 2.534810 2.551746 7.137497 -0.154673 7.605639 -0.000001 44 C 13.032816 2.918594 8.664277 -0.004336 33.600406 0.45330378E+03 0.10805271E+05 9.169416 7.208377 -0.147709 1.945809 0.999164 28.664982 83.892390 0.597782 0.429850 -1.052253 0.065279 0.026150 0.055552 0.089617 -0.014513 -0.004575 0.030559 0.037592 -0.039218 -0.043954 0.007908 0.036046 10.026686 9.143406 1.589656 3.078533 8.395528 -2.620705 12.541124 -0.000001 45 C 12.882407 1.899521 9.603312 -0.043805 35.619001 0.46368909E+03 0.11101149E+05 9.464393 7.221413 -0.036430 1.970567 0.999562 29.147473 85.128477 0.606619 0.421744 -1.058648 0.071804 0.046704 0.036679 0.093180 -0.009592 0.011584 0.026355 0.049364 -0.086590 -0.050031 0.008356 0.041675 10.731183 11.416479 5.592973 0.736648 12.682494 -1.891570 8.094576 -0.000001 46 C 12.413577 3.218741 7.360777 0.670621 22.112414 0.24375210E+03 0.50620187E+04 7.458553 5.714656 -0.370484 1.947952 0.998776 22.358401 64.615961 0.587040 0.502416 -0.994705 -0.032489 0.012865 -0.101373 0.107227 -0.075174 -0.043651 0.060141 -0.030339 -0.014752 -0.074775 -0.047632 0.122407 8.235454 8.641815 2.823248 1.765662 7.598007 -1.028440 8.466539 0.000004 47 C 11.989551 0.751811 9.719084 0.645536 21.958574 0.24574284E+03 0.51149544E+04 7.410590 5.717446 -0.224308 1.989683 0.999349 22.666505 65.631274 0.589917 0.498832 -0.996251 -0.061671 -0.094362 -0.001289 0.112735 -0.035625 -0.063324 0.054444 -0.017121 0.005726 -0.069773 -0.033437 0.103209 8.186700 9.277761 2.323341 1.978493 8.535195 -1.118856 6.747143 0.000003 48 C 8.405327 1.213469 10.861076 0.235394 23.451060 0.29503536E+03 0.64038911E+04 7.533553 6.005343 -0.222334 1.960616 0.998493 25.700501 75.061556 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0.25010988E+03 0.52358448E+04 7.671608 5.745421 -0.366336 1.933509 0.998902 23.208122 67.688771 0.591161 0.494930 -0.996871 -0.033405 -0.020957 -0.064554 0.075646 -0.054330 -0.018271 -0.017953 -0.121334 -0.237014 -0.090784 -0.030689 0.121473 8.917020 9.398238 1.794552 2.222897 5.605788 2.212560 11.747034 0.000002 52 C 21.006114 0.447377 11.344172 0.652844 21.307653 0.23604945E+03 0.48392695E+04 7.129433 5.523074 -0.196282 2.005879 0.998997 21.912029 61.927408 0.616509 0.484607 -1.008613 -0.090269 -0.028959 0.038242 0.102224 -0.042709 -0.003929 -0.031008 -0.150989 -0.176977 -0.072441 -0.048482 0.120924 7.852721 10.184364 1.303929 0.712513 4.296067 0.294772 9.077733 0.000003 53 C 18.423553 3.117266 11.081185 0.209649 22.530032 0.31112358E+03 0.68508867E+04 7.349157 6.175188 -0.263285 1.943872 0.997230 26.319152 77.702560 0.605193 0.459620 -1.019572 -0.032801 -0.047426 0.033920 0.066901 -0.013828 0.020572 -0.046360 0.041725 -0.058566 -0.062259 0.007097 0.055162 7.860882 8.839363 2.551766 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35.315392 0.58452011E+03 0.14372188E+05 8.516217 7.509862 0.350850 2.138655 0.997054 29.150637 77.914313 0.688473 0.361823 -1.134882 0.069645 0.088672 -0.039260 0.119392 -0.010819 0.044985 0.016077 -0.076892 -0.014136 -0.070996 0.024841 0.046155 8.837074 6.802667 1.375334 0.614516 10.278641 3.002069 9.429914 0.000004 196 O 17.007465 12.461867 0.633170 -0.667227 40.314081 0.64440418E+03 0.16254311E+05 9.347231 7.941968 0.133520 2.059226 0.996845 29.844766 81.096939 0.661556 0.367053 -1.129524 -0.067944 -0.077325 -0.058626 0.118459 -0.012790 0.043290 -0.028347 -0.015067 -0.093300 -0.062659 0.005278 0.057381 9.995939 14.156203 3.752261 -0.650259 8.586533 -0.878609 7.245082 0.000002 197 O 13.008813 -0.018579 0.970479 -0.667685 43.122588 0.71956380E+03 0.18654998E+05 9.867106 8.421527 0.021012 2.014678 0.995764 30.574615 84.188422 0.639200 0.369610 -1.127727 0.028295 -0.009540 0.002922 0.030003 -0.072607 0.036376 0.035375 -0.028773 0.168274 -0.116855 0.045330 0.071525 10.772717 10.342354 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2.138649 0.997054 29.150762 77.914742 0.688471 0.361823 -1.134882 0.069647 -0.088673 0.039259 0.119394 0.010775 -0.045036 0.016077 -0.076890 -0.014149 -0.071032 0.024867 0.046165 8.837108 6.802707 -1.375340 -0.614515 10.278677 3.002070 9.429941 0.000003 204 O 9.006965 8.977297 6.513215 -0.667228 40.313396 0.64439031E+03 0.16253873E+05 9.347108 7.941867 0.133530 2.059230 0.996845 29.844757 81.096680 0.661562 0.367052 -1.129525 -0.067944 0.077326 0.058627 0.118460 0.012738 -0.043343 -0.028346 -0.015065 -0.093314 -0.062715 0.005342 0.057373 9.995806 14.156014 -3.752220 0.650246 8.586425 -0.878590 7.244977 0.000002 205 O 13.008815 7.164973 6.175906 -0.667684 43.125271 0.71961795E+03 0.18656850E+05 9.867769 8.422043 0.021034 2.014685 0.995765 30.574942 84.191774 0.639154 0.369627 -1.127707 0.028294 0.009540 -0.002921 0.030002 0.072558 -0.036423 0.035375 -0.028775 0.168274 -0.116831 0.045292 0.071539 10.773489 10.343123 2.032500 1.794772 13.257611 -2.014552 8.719732 0.000001 206 O 14.920935 7.922491 6.959150 -0.728942 51.661553 0.80626738E+03 0.21538820E+05 11.161983 8.941683 -0.228455 1.915131 0.996860 32.026005 89.964911 0.616556 0.371870 -1.124288 -0.061288 0.042278 0.003447 0.074536 -0.033536 0.004884 0.014941 0.088998 0.182089 -0.087733 0.025372 0.062361 12.797819 17.109671 -2.778961 2.184636 11.661913 -4.002780 9.621874 0.000000 207 O 15.074545 12.601943 6.521791 -0.633388 39.805049 0.66979464E+03 0.17024350E+05 9.300327 8.112153 0.114415 2.061127 0.996472 29.476280 79.873562 0.654057 0.368436 -1.130744 0.055415 -0.044251 0.039330 0.081092 -0.026394 -0.051575 0.002840 -0.132598 0.177463 -0.115408 0.037820 0.077588 9.999514 7.236142 -0.671718 0.218848 15.974777 1.172698 6.787623 0.000000 208 O 15.943399 10.625254 7.060628 -0.661449 37.618131 0.56906909E+03 0.13901334E+05 8.859235 7.390077 0.313045 2.120426 0.997829 29.204374 77.848733 0.696707 0.359885 -1.136206 -0.041254 0.102276 0.009705 0.110708 -0.029040 -0.013048 0.001019 -0.011622 0.156825 -0.056583 0.001897 0.054686 9.637938 13.064084 -4.777290 0.756346 10.038766 -0.802468 5.810963 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000203 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= 92966 The rms potential error without charges in kcal/mol is= 8.14896 The rms potential error with partial charges in kcal/mol is= 1.24334 The RRMSE value at monopole order= 0.15258 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22836 The RRMSE value at monopole order with cloud penetration is= 0.15074 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.63153 The RRMSE value at dipole order= 0.20021 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.61786 The RRMSE value at dipole order with cloud penetration= 0.19854 ****************************************************** 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.