64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.413500 0.000000 0.000000 }, { -3.408722 9.988476 0.000000 }, { -2.345797 -3.272793 13.447269 }] Er 6.531099 1.947915 11.046259 2.085204 Er 4.992052 0.057431 2.447268 2.151742 Er -1.872118 4.767768 2.401010 2.085204 Er -0.333071 6.658252 11.000001 2.151744 H 3.297055 5.157037 12.394348 0.125228 H -0.091825 0.423450 11.988240 0.141970 H -2.914052 5.560213 7.413479 0.133979 H 1.361926 1.558646 1.052921 0.125227 H 4.750806 6.292233 1.459029 0.141969 H 7.573033 1.155470 6.033790 0.133979 C -5.194382 5.691370 12.698256 0.011770 C -4.361525 6.626913 13.319520 -0.042859 C 3.840369 5.781105 12.817937 -0.134796 C -4.615935 4.478270 12.027237 0.594395 C -2.871271 6.627252 13.084193 0.737701 C 2.862798 5.775751 0.966859 -0.002340 C 2.110567 4.987965 0.091441 -0.062715 C 0.410197 0.941994 12.574541 -0.133559 C 2.248690 6.715596 1.976749 0.635999 C 0.617851 4.941635 0.158678 0.710400 C -2.442445 2.344706 7.599052 -0.045056 C -2.460297 3.690579 8.015917 -0.078001 C -2.899223 4.674043 7.131087 -0.118793 C -2.004561 1.193402 8.475814 0.640664 C -1.981591 4.135443 9.368712 0.707037 C -0.560137 1.024313 0.749013 0.011769 C 9.020506 0.088770 0.127749 -0.042860 C 0.818612 0.934578 0.629332 -0.134796 C -1.138584 2.237413 1.420032 0.594395 C 7.530252 0.088431 0.363076 0.737701 C 1.796183 0.939932 12.480410 -0.002339 C 2.548414 1.727718 13.355828 -0.062715 C 4.248784 5.773689 0.872728 -0.133558 C 2.410291 0.000087 11.470520 0.636000 C 4.041130 1.774048 13.288591 0.710401 C 7.101426 4.370977 5.848217 -0.045055 C 7.119278 3.025104 5.431352 -0.078000 C 7.558204 2.041640 6.316182 -0.118791 C 6.663542 5.522281 4.971455 0.640666 C 6.640572 2.580240 4.078557 0.707036 O 3.640314 -0.084574 0.630677 -0.754117 O -2.495416 6.677120 11.882007 -0.622045 O -3.769317 3.806115 12.675396 -0.632406 O 5.374668 4.088985 10.905735 -0.641638 O -2.329095 1.368676 12.536889 -0.685832 O 0.062132 5.182644 1.253285 -0.682923 O 1.870858 7.833123 1.538368 -0.752042 O 2.242978 6.369398 3.177590 -0.583961 O -2.222240 3.401152 10.362465 -0.663725 O -1.357334 5.220430 9.425191 -0.745851 O -2.719030 0.859806 9.427880 -0.765376 O -0.991404 0.563405 8.146356 -0.528053 O 1.018667 6.800257 12.816592 -0.754117 O 7.154397 0.038563 1.565262 -0.622045 O 8.428298 2.909568 0.771873 -0.632406 O -0.715687 2.626698 2.541534 -0.641638 O 6.988076 5.347007 0.910380 -0.685832 O 4.596849 1.533039 12.193984 -0.682924 O 2.788123 -1.117440 11.908901 -0.752044 O 2.416003 0.346285 10.269679 -0.583961 O 6.881221 3.314531 3.084804 -0.663724 O 6.016315 1.495253 4.022078 -0.745853 O -3.035489 5.855877 4.019389 -0.765376 O 5.650385 6.152278 5.300913 -0.528052 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 6.531099 1.947915 11.046259 2.085204 91.859090 0.18965466E+04 0.57225688E+05 13.471932 11.715181 2.188958 2.483176 0.999945 66.865798 147.775439 0.748019 0.271372 -1.333737 0.013611 -0.046787 -0.011727 0.050117 0.062170 0.139668 -0.030850 -0.024907 -0.312297 -0.202436 0.057963 0.144474 15.462713 16.800768 0.064691 -5.881179 12.748676 -0.575912 16.838696 0.000026 2 Er 4.992052 0.057431 2.447268 2.151742 70.955354 0.13896951E+04 0.38909785E+05 11.305651 9.954687 2.442963 2.572008 0.999022 64.850367 139.387597 0.818088 0.267403 -1.334741 -0.002632 -0.001193 0.010622 0.011008 -0.089180 -0.024113 -0.170277 0.091560 0.294516 -0.229466 0.028931 0.200534 12.625000 12.948923 2.054520 2.479869 13.409845 3.542992 11.516232 0.000008 3 Er -1.872118 4.767768 2.401010 2.085204 91.859064 0.18965456E+04 0.57225647E+05 13.471930 11.715177 2.188960 2.483176 0.999945 66.865779 147.775381 0.748020 0.271372 -1.333737 -0.013602 0.046788 0.011722 0.050115 0.062168 0.139667 -0.030850 -0.024908 -0.312299 -0.202436 0.057964 0.144472 15.462714 16.800769 0.064683 -5.881186 12.748677 -0.575899 16.838696 0.000023 4 Er -0.333071 6.658252 11.000001 2.151744 70.954787 0.13896818E+04 0.38909315E+05 11.305578 9.954629 2.443000 2.572019 0.999022 64.850277 139.387167 0.818091 0.267403 -1.334742 0.002632 0.001194 -0.010624 0.011010 -0.089179 -0.024113 -0.170278 0.091561 0.294514 -0.229466 0.028931 0.200535 12.624913 12.948831 2.054497 2.479845 13.409754 3.542960 11.516155 0.000009 5 H 3.297055 5.157037 12.394348 0.125228 1.199662 0.92544054E+01 0.94706884E+02 1.912226 1.818210 -1.115118 2.362888 0.996110 3.615219 10.508110 0.446789 1.339587 -0.697284 -0.017620 -0.028578 -0.017625 0.037919 0.005208 -0.000416 0.011927 0.000779 -0.018655 -0.015096 0.002275 0.012820 1.951440 2.085442 0.357000 0.171028 2.149679 0.312539 1.619199 0.000034 6 H -0.091825 0.423450 11.988240 0.141970 0.927164 0.67525393E+01 0.63868807E+02 1.610777 1.553530 -0.878827 2.489133 0.999227 3.275130 9.152554 0.483149 1.340305 -0.697176 -0.020936 -0.020163 -0.033600 0.044428 0.003312 0.002068 0.011828 -0.003237 0.007067 -0.010616 -0.003490 0.014106 1.633528 1.743643 0.185553 0.235304 1.585659 0.241794 1.571283 0.000025 7 H -2.914052 5.560213 7.413479 0.133979 1.073957 0.79909137E+01 0.78228346E+02 1.733354 1.657770 -0.905784 2.469428 0.998888 3.282006 9.099723 0.485126 1.289685 -0.709347 -0.003602 0.040279 0.012504 0.042328 -0.001748 -0.000329 0.002195 -0.029209 0.006177 -0.015741 0.001655 0.014086 1.750312 1.357594 -0.033044 0.093502 2.124995 0.252943 1.768348 0.000013 8 H 1.361926 1.558646 1.052921 0.125227 1.199664 0.92544246E+01 0.94707139E+02 1.912229 1.818213 -1.115117 2.362888 0.996110 3.615225 10.508134 0.446788 1.339588 -0.697284 0.017620 0.028578 0.017625 0.037918 0.005208 -0.000416 0.011926 0.000781 -0.018654 -0.015095 0.002276 0.012819 1.951443 2.085445 0.357001 0.171029 2.149682 0.312539 1.619201 0.000032 9 H 4.750806 6.292233 1.459029 0.141969 0.927170 0.67526023E+01 0.63869563E+02 1.610785 1.553538 -0.878835 2.489128 0.999227 3.275147 9.152618 0.483147 1.340306 -0.697176 0.020935 0.020163 0.033600 0.044428 0.003312 0.002068 0.011828 -0.003236 0.007067 -0.010616 -0.003489 0.014106 1.633537 1.743653 0.185555 0.235306 1.585667 0.241796 1.571291 0.000027 10 H 7.573033 1.155470 6.033790 0.133979 1.073953 0.79908714E+01 0.78227839E+02 1.733351 1.657767 -0.905775 2.469433 0.998888 3.281997 9.099697 0.485126 1.289687 -0.709347 0.003602 -0.040279 -0.012504 0.042329 -0.001748 -0.000328 0.002195 -0.029209 0.006176 -0.015741 0.001655 0.014086 1.750309 1.357592 -0.033044 0.093502 2.124991 0.252943 1.768345 0.000012 11 C -5.194382 5.691370 12.698256 0.011770 38.074090 0.42665450E+03 0.99293009E+04 9.909132 6.926260 -0.008755 2.016704 0.998932 26.668941 74.933863 0.624182 0.421650 -1.066687 -0.024230 0.024696 0.018046 0.039021 0.004702 0.006045 -0.027014 -0.016235 0.123972 -0.033499 -0.019214 0.052714 12.507619 16.100513 -2.358414 -1.720429 14.370057 4.560757 7.052287 -0.000006 12 C -4.361525 6.626913 13.319520 -0.042859 40.024615 0.45435167E+03 0.10724919E+05 10.176404 7.096026 0.046549 2.024999 0.998845 27.345864 76.994055 0.624359 0.415594 -1.072203 -0.042302 0.006733 0.003415 0.042970 -0.010142 0.006200 -0.032967 -0.020213 0.075815 -0.029356 -0.019424 0.048780 12.918344 19.678255 -0.903733 -1.768755 11.983234 3.730216 7.093542 -0.000006 13 C 3.840369 5.781105 12.817937 -0.134796 36.020738 0.44198426E+03 0.10496214E+05 9.641245 7.115168 0.034373 1.985914 0.998991 29.983250 88.331338 0.600462 0.429531 -1.049725 0.020410 0.003724 0.018184 0.027588 0.014861 -0.001440 -0.007485 -0.050360 0.056783 -0.038708 0.011743 0.026965 11.672124 16.771057 -2.972553 -2.232052 11.566496 3.503693 6.678819 -0.000088 14 C -4.615935 4.478270 12.027237 0.594395 21.937085 0.25999794E+03 0.54650896E+04 7.381978 5.811311 -0.261997 1.970012 0.998848 22.954544 65.866761 0.598231 0.487090 -1.006494 0.015532 -0.021790 -0.028275 0.038930 0.076583 -0.046463 -0.059162 0.110434 -0.046795 -0.102176 -0.032130 0.134306 8.532963 7.262993 -3.162291 -0.152917 10.667670 2.669191 7.668225 0.000116 15 C -2.871271 6.627252 13.084193 0.737701 20.342407 0.22407009E+03 0.45791970E+04 7.280456 5.592332 -0.643168 1.878178 0.997216 21.697807 63.229833 0.572621 0.523399 -0.979672 0.073599 -0.004049 -0.011596 0.074617 -0.013876 0.019387 -0.004714 -0.230626 -0.157289 -0.097945 -0.044592 0.142538 8.461048 12.967491 0.095607 0.122737 4.621871 -0.009478 7.793781 0.000144 16 C 2.862798 5.775751 0.966859 -0.002340 37.686801 0.44396999E+03 0.10437519E+05 9.792474 7.041498 -0.099693 1.977499 0.998865 27.179193 76.802853 0.622092 0.418801 -1.068295 0.017603 -0.026071 -0.008586 0.032608 -0.005536 0.012588 -0.037871 -0.028168 0.035995 -0.030496 -0.019853 0.050350 11.922563 16.807697 -1.044850 -0.812128 10.173079 4.455202 8.786912 -0.000029 17 C 2.110567 4.987965 0.091441 -0.062715 39.786816 0.46180093E+03 0.10954644E+05 10.145421 7.152649 0.184469 2.062105 0.999472 27.755193 78.561256 0.621516 0.415442 -1.071374 0.049266 0.002278 -0.011199 0.050574 -0.008377 0.002182 -0.005916 -0.006806 0.097280 -0.025295 -0.008095 0.033390 12.905111 21.590450 0.160354 -0.346549 8.660857 3.368619 8.464024 -0.000001 18 C 0.410197 0.941994 12.574541 -0.133559 35.127582 0.45100324E+03 0.10734953E+05 9.458956 7.178582 0.092504 2.004057 0.999592 29.718778 86.865874 0.600560 0.428478 -1.053272 0.005809 0.028125 -0.010395 0.030542 0.001680 0.022471 -0.005445 -0.035944 0.075837 -0.038788 0.004858 0.033930 11.248922 18.016602 -2.030814 -1.624991 8.113203 2.823785 7.616962 -0.000047 19 C 2.248690 6.715596 1.976749 0.635999 22.326491 0.25382702E+03 0.53592649E+04 7.630398 5.893539 -0.679739 1.831651 0.997638 23.677072 70.461460 0.565318 0.513152 -0.983114 -0.021437 0.048272 -0.008719 0.053533 0.072685 0.058897 -0.030742 0.180278 -0.214999 -0.128077 -0.032767 0.160844 8.530322 5.968847 -2.357479 -0.837975 10.750891 0.043102 8.871227 0.000126 20 C 0.617851 4.941635 0.158678 0.710400 20.502298 0.22465769E+03 0.45885225E+04 7.276900 5.557418 -0.440388 1.942698 0.997981 21.775025 63.180031 0.581699 0.515533 -0.984607 -0.074875 0.006287 0.000729 0.075142 -0.008351 0.002342 -0.016141 -0.216936 -0.095074 -0.092993 -0.033307 0.126300 8.653898 13.454308 0.284395 -0.271276 4.611918 0.386457 7.895469 0.000122 21 C -2.442445 2.344706 7.599052 -0.045056 42.511019 0.48413095E+03 0.11642246E+05 10.592785 7.348955 -0.199931 1.923521 0.998934 28.575461 81.930779 0.608853 0.418331 -1.067543 0.012137 0.035773 -0.050051 0.062707 0.014411 -0.008229 -0.000338 0.026910 -0.057822 -0.021231 -0.009312 0.030543 13.465710 6.357388 -1.429906 4.072037 13.351885 -1.841533 20.687858 -0.000005 22 C -2.460297 3.690579 8.015917 -0.078001 42.630219 0.47985409E+03 0.11503738E+05 10.639020 7.298924 0.073774 2.017894 0.999371 28.386869 81.031826 0.613672 0.416332 -1.069759 0.000866 0.000048 -0.058353 0.058359 -0.000973 -0.001107 0.004633 0.024554 -0.040667 -0.015677 -0.003468 0.019146 13.959447 6.511121 -0.156564 4.674915 12.196789 1.438574 23.170432 -0.000002 23 C -2.899223 4.674043 7.131087 -0.118793 38.067589 0.44043224E+03 0.10462321E+05 10.084692 7.160900 -0.091954 1.946195 0.999123 29.951516 88.586183 0.590568 0.436604 -1.044233 -0.008632 -0.020876 0.001341 0.022630 0.006251 -0.018994 0.016814 -0.000016 -0.111988 -0.047978 0.022868 0.025110 12.772658 6.337672 -0.913277 4.626278 10.089015 -1.158359 21.891287 -0.000031 24 C -2.004561 1.193402 8.475814 0.640664 22.777877 0.24550089E+03 0.50976351E+04 7.594289 5.710205 -0.479245 1.910077 0.997968 22.483940 64.567088 0.592255 0.498060 -0.998793 -0.008394 -0.063838 0.057216 0.086136 0.084346 0.091010 0.057940 -0.061585 0.067810 -0.119661 -0.036847 0.156508 8.722914 7.422606 -2.290529 -1.146779 8.175131 -2.787409 10.571006 0.000074 25 C -1.981591 4.135443 9.368712 0.707037 22.741339 0.23025404E+03 0.47195302E+04 7.687423 5.569866 -0.449208 1.930738 0.998409 21.858736 62.997020 0.591427 0.505258 -0.992157 0.042652 0.044523 0.057384 0.084228 -0.119870 -0.037976 -0.014906 0.049329 -0.204058 -0.115712 -0.042491 0.158203 9.382639 5.675949 2.381706 1.286913 8.511521 0.498240 13.960448 0.000078 26 C -0.560137 1.024313 0.749013 0.011769 38.074257 0.42665637E+03 0.99293592E+04 9.909172 6.926283 -0.008765 2.016701 0.998932 26.669008 74.934202 0.624180 0.421651 -1.066686 0.024230 -0.024697 -0.018044 0.039021 0.004702 0.006045 -0.027013 -0.016234 0.123969 -0.033499 -0.019213 0.052712 12.507673 16.100585 -2.358425 -1.720436 14.370121 4.560778 7.052314 -0.000005 27 C 9.020506 0.088770 0.127749 -0.042860 40.024751 0.45435329E+03 0.10724970E+05 10.176436 7.096045 0.046537 2.024994 0.998845 27.345920 76.994339 0.624357 0.415595 -1.072202 0.042302 -0.006733 -0.003415 0.042971 -0.010143 0.006200 -0.032967 -0.020212 0.075816 -0.029357 -0.019424 0.048780 12.918387 19.678324 -0.903729 -1.768758 11.983274 3.730228 7.093562 -0.000002 28 C 0.818612 0.934578 0.629332 -0.134796 36.020783 0.44198476E+03 0.10496231E+05 9.641261 7.115177 0.034369 1.985912 0.998991 29.983267 88.331466 0.600461 0.429532 -1.049724 -0.020409 -0.003723 -0.018183 0.027587 0.014862 -0.001440 -0.007485 -0.050359 0.056781 -0.038708 0.011742 0.026965 11.672146 16.771102 -2.972561 -2.232058 11.566509 3.503696 6.678827 -0.000083 29 C -1.138584 2.237413 1.420032 0.594395 21.937097 0.25999807E+03 0.54650947E+04 7.381989 5.811317 -0.262001 1.970011 0.998848 22.954576 65.866941 0.598230 0.487091 -1.006493 -0.015532 0.021791 0.028274 0.038930 0.076583 -0.046463 -0.059162 0.110434 -0.046796 -0.102177 -0.032130 0.134307 8.532976 7.263004 -3.162297 -0.152919 10.667690 2.669197 7.668235 0.000110 30 C 7.530252 0.088431 0.363076 0.737701 20.342401 0.22407000E+03 0.45791959E+04 7.280461 5.592335 -0.643171 1.878177 0.997216 21.697817 63.229915 0.572620 0.523400 -0.979671 -0.073600 0.004049 0.011597 0.074618 -0.013877 0.019387 -0.004714 -0.230625 -0.157291 -0.097945 -0.044593 0.142538 8.461054 12.967503 0.095609 0.122737 4.621874 -0.009479 7.793784 0.000136 31 C 1.796183 0.939932 12.480410 -0.002339 37.686747 0.44396928E+03 0.10437497E+05 9.792465 7.041492 -0.099688 1.977501 0.998865 27.179165 76.802747 0.622092 0.418801 -1.068295 -0.017602 0.026072 0.008585 0.032608 -0.005535 0.012587 -0.037872 -0.028170 0.035995 -0.030497 -0.019854 0.050350 11.922550 16.807673 -1.044854 -0.812132 10.173071 4.455199 8.786907 -0.000011 32 C 2.548414 1.727718 13.355828 -0.062715 39.786770 0.46180045E+03 0.10954629E+05 10.145410 7.152644 0.184473 2.062107 0.999472 27.755176 78.561170 0.621517 0.415442 -1.071374 -0.049266 -0.002277 0.011198 0.050574 -0.008375 0.002181 -0.005917 -0.006805 0.097285 -0.025294 -0.008097 0.033392 12.905094 21.590414 0.160349 -0.346552 8.660851 3.368618 8.464017 -0.000020 33 C 4.248784 5.773689 0.872728 -0.133558 35.127636 0.45100398E+03 0.10734975E+05 9.458962 7.178585 0.092500 2.004055 0.999592 29.718822 86.866028 0.600561 0.428478 -1.053272 -0.005810 -0.028125 0.010395 0.030542 0.001680 0.022470 -0.005445 -0.035943 0.075839 -0.038787 0.004857 0.033930 11.248930 18.016615 -2.030810 -1.624987 8.113208 2.823789 7.616967 -0.000037 34 C 2.410291 0.000087 11.470520 0.636000 22.326485 0.25382692E+03 0.53592624E+04 7.630395 5.893537 -0.679743 1.831650 0.997638 23.677075 70.461462 0.565319 0.513151 -0.983114 0.021437 -0.048271 0.008719 0.053532 0.072685 0.058897 -0.030742 0.180277 -0.215001 -0.128077 -0.032767 0.160844 8.530317 5.968845 -2.357477 -0.837975 10.750882 0.043102 8.871225 0.000124 35 C 4.041130 1.774048 13.288591 0.710401 20.502282 0.22465752E+03 0.45885173E+04 7.276892 5.557413 -0.440383 1.942699 0.997981 21.775001 63.179910 0.581700 0.515532 -0.984608 0.074875 -0.006288 -0.000730 0.075142 -0.008351 0.002343 -0.016141 -0.216936 -0.095071 -0.092993 -0.033306 0.126299 8.653887 13.454289 0.284392 -0.271277 4.611913 0.386457 7.895461 0.000127 36 C 7.101426 4.370977 5.848217 -0.045055 42.510941 0.48412988E+03 0.11642210E+05 10.592761 7.348938 -0.199929 1.923521 0.998934 28.575430 81.930570 0.608855 0.418329 -1.067544 -0.012138 -0.035773 0.050052 0.062708 0.014412 -0.008230 -0.000338 0.026910 -0.057824 -0.021232 -0.009312 0.030544 13.465682 6.357374 -1.429900 4.072029 13.351847 -1.841534 20.687824 0.000015 37 C 7.119278 3.025104 5.431352 -0.078000 42.630047 0.47985226E+03 0.11503678E+05 10.638978 7.298900 0.073784 2.017898 0.999371 28.386802 81.031458 0.613675 0.416331 -1.069760 -0.000866 -0.000048 0.058352 0.058359 -0.000974 -0.001108 0.004633 0.024554 -0.040665 -0.015677 -0.003469 0.019145 13.959385 6.511098 -0.156560 4.674895 12.196743 1.438577 23.170315 -0.000019 38 C 7.558204 2.041640 6.316182 -0.118791 38.067393 0.44042987E+03 0.10462248E+05 10.084652 7.160877 -0.091942 1.946200 0.999123 29.951418 88.585767 0.590569 0.436603 -1.044233 0.008631 0.020877 -0.001340 0.022630 0.006250 -0.018996 0.016814 -0.000014 -0.111988 -0.047979 0.022868 0.025111 12.772601 6.337649 -0.913270 4.626256 10.088977 -1.158340 21.891177 -0.000019 39 C 6.663542 5.522281 4.971455 0.640666 22.777855 0.24550060E+03 0.50976286E+04 7.594292 5.710207 -0.479245 1.910078 0.997968 22.483930 64.567102 0.592254 0.498061 -0.998792 0.008395 0.063838 -0.057215 0.086136 0.084348 0.091010 0.057941 -0.061581 0.067810 -0.119660 -0.036849 0.156509 8.722919 7.422608 -2.290530 -1.146776 8.175133 -2.787412 10.571017 0.000068 40 C 6.640572 2.580240 4.078557 0.707036 22.741280 0.23025346E+03 0.47195137E+04 7.687401 5.569853 -0.449200 1.930741 0.998409 21.858696 62.996805 0.591429 0.505257 -0.992157 -0.042652 -0.044523 -0.057384 0.084229 -0.119871 -0.037975 -0.014906 0.049329 -0.204059 -0.115712 -0.042491 0.158204 9.382608 5.675934 2.381699 1.286907 8.511497 0.498237 13.960393 0.000081 41 O 3.640314 -0.084574 0.630677 -0.754117 53.344020 0.83076931E+03 0.22413701E+05 11.506210 9.148199 -0.132020 1.940416 0.997389 32.800426 93.323716 0.600967 0.377765 -1.117197 -0.055498 -0.058733 -0.124510 0.148433 -0.025186 0.059679 -0.011619 -0.177317 -0.230176 -0.124818 -0.007746 0.132564 13.469450 19.398125 -0.843336 7.930128 8.199321 -0.610094 12.810904 -0.000059 42 O -2.495416 6.677120 11.882007 -0.622045 33.720357 0.57004469E+03 0.13919783E+05 8.290221 7.425527 0.407291 2.172471 0.995866 28.510873 75.783428 0.691521 0.362724 -1.134900 -0.106926 0.019990 0.010649 0.109298 0.007447 0.017130 -0.003110 -0.174244 0.087584 -0.104266 0.031290 0.072977 8.693488 8.881656 0.833144 -3.058814 6.589555 0.191715 10.609252 -0.000041 43 O -3.769317 3.806115 12.675396 -0.632406 40.203188 0.70975830E+03 0.18343459E+05 9.487268 8.421630 0.044195 2.030167 0.995684 30.103645 82.846183 0.632444 0.374725 -1.123510 0.024491 0.048051 0.023677 0.058901 -0.005928 0.016034 -0.074559 0.127859 -0.137574 -0.118297 0.027213 0.091084 10.549500 11.480816 -4.360206 1.376985 12.715187 -1.382865 7.452497 -0.000045 44 O 5.374668 4.088985 10.905735 -0.641638 29.477043 0.51149549E+03 0.12160541E+05 7.454622 6.945112 0.703572 2.248693 0.998701 28.790357 75.597699 0.728529 0.353629 -1.141723 -0.024016 0.078801 0.002234 0.082410 0.085577 -0.012400 0.003189 0.058229 0.170675 -0.119387 0.051177 0.068210 7.651634 6.066339 -0.082753 0.367053 6.953324 2.078254 9.935240 -0.000073 45 O -2.329095 1.368676 12.536889 -0.685832 43.019494 0.70794896E+03 0.18277047E+05 9.870311 8.360449 0.015956 2.022954 0.995635 30.205092 82.962350 0.640787 0.370244 -1.127386 0.077822 -0.014736 0.058066 0.098209 0.001751 0.023257 -0.004245 -0.150313 0.037256 -0.086862 0.017598 0.069264 11.064129 13.003470 -0.648959 4.942925 7.465500 -0.992321 12.723417 -0.000049 46 O 0.062132 5.182644 1.253285 -0.682923 43.114723 0.70255444E+03 0.18099095E+05 9.910617 8.331521 0.069485 2.043709 0.995010 30.042420 82.367588 0.641696 0.370510 -1.127435 0.084078 0.029010 -0.052668 0.103366 -0.005511 -0.020289 -0.012730 -0.159268 0.027011 -0.088756 0.011239 0.077517 11.338075 14.659992 1.668056 -5.399911 7.654640 -0.398341 11.699592 -0.000049 47 O 1.870858 7.833123 1.538368 -0.752042 55.150920 0.85505496E+03 0.23200787E+05 11.696721 9.224977 0.022740 1.982320 0.996606 33.068602 93.893105 0.604825 0.373223 -1.122267 0.012875 -0.130499 -0.095018 0.161939 0.036042 0.090040 -0.066267 0.086945 -0.297127 -0.167091 0.037666 0.129425 13.680536 9.651793 -4.290410 1.045781 23.712679 -2.465247 7.677136 -0.000053 48 O 2.242978 6.369398 3.177590 -0.583961 37.691148 0.64151549E+03 0.16268015E+05 9.126241 8.060704 0.061803 2.018951 0.997249 30.584270 85.105075 0.635929 0.379813 -1.112705 0.042757 -0.054543 0.005227 0.069501 0.112791 0.056073 -0.117554 0.193631 0.227270 -0.240201 0.110608 0.129593 9.395552 6.608776 -0.035224 -0.095957 7.374982 -2.145724 14.202899 -0.000065 49 O -2.222240 3.401152 10.362465 -0.663725 44.966709 0.71168350E+03 0.18416621E+05 10.220003 8.420602 -0.010990 2.008537 0.996977 30.353919 83.750548 0.633508 0.373620 -1.123671 0.072194 0.019901 -0.008816 0.075404 -0.099391 -0.063828 -0.043055 -0.012513 -0.077885 -0.138303 0.024371 0.113932 11.774418 7.655025 1.547393 -2.646064 10.255856 -4.545723 17.412374 -0.000044 50 O -1.357334 5.220430 9.425191 -0.745851 44.342559 0.66521422E+03 0.16942321E+05 10.025654 8.032911 0.320298 2.092738 0.998157 31.455535 86.374392 0.661118 0.363761 -1.130117 -0.115690 -0.088146 -0.096131 0.174341 -0.063931 -0.035575 0.008717 -0.014206 -0.178421 -0.075366 -0.024542 0.099908 11.464890 9.295723 5.354747 2.517159 14.601309 4.039267 10.497637 -0.000041 51 O -2.719030 0.859806 9.427880 -0.765376 44.095155 0.67950771E+03 0.17421868E+05 9.949118 8.124225 0.217971 2.048326 0.998597 32.045728 88.674657 0.655851 0.364251 -1.128227 0.139380 -0.078468 -0.083385 0.180381 0.060014 0.005073 0.048310 -0.018433 0.157078 -0.092653 0.005536 0.087117 11.275257 8.663160 0.422181 -4.924714 8.059539 -1.829770 17.103071 -0.000041 52 O -0.991404 0.563405 8.146356 -0.528053 27.807408 0.41489444E+03 0.93470947E+04 7.124993 6.185285 0.744636 2.277064 0.999268 27.068904 68.855080 0.786238 0.345790 -1.149848 -0.026257 -0.017118 0.036732 0.048288 0.005064 0.033876 0.101637 0.112800 -0.091165 -0.139438 0.041532 0.097907 7.442435 9.011600 -3.500937 -0.819855 7.384243 0.474820 5.931462 -0.000036 53 O 1.018667 6.800257 12.816592 -0.754117 53.343992 0.83076901E+03 0.22413690E+05 11.506203 9.148195 -0.132018 1.940416 0.997389 32.800433 93.323717 0.600968 0.377765 -1.117197 0.055498 0.058735 0.124510 0.148434 -0.025185 0.059679 -0.011620 -0.177318 -0.230171 -0.124817 -0.007746 0.132563 13.469439 19.398108 -0.843337 7.930120 8.199317 -0.610095 12.810894 -0.000061 54 O 7.154397 0.038563 1.565262 -0.622045 33.720401 0.57004562E+03 0.13919812E+05 8.290231 7.425534 0.407290 2.172471 0.995866 28.510879 75.783475 0.691521 0.362725 -1.134900 0.106925 -0.019989 -0.010650 0.109298 0.007448 0.017129 -0.003109 -0.174245 0.087583 -0.104266 0.031289 0.072977 8.693499 8.881673 0.833146 -3.058822 6.589561 0.191713 10.609262 -0.000042 55 O 8.428298 2.909568 0.771873 -0.632406 40.203264 0.70975995E+03 0.18343514E+05 9.487284 8.421643 0.044187 2.030165 0.995684 30.103667 82.846298 0.632443 0.374726 -1.123509 -0.024491 -0.048052 -0.023677 0.058902 -0.005927 0.016035 -0.074560 0.127860 -0.137580 -0.118298 0.027213 0.091086 10.549519 11.480837 -4.360217 1.376989 12.715214 -1.382868 7.452507 -0.000040 56 O -0.715687 2.626698 2.541534 -0.641638 29.477160 0.51149813E+03 0.12160621E+05 7.454648 6.945135 0.703567 2.248692 0.998701 28.790386 75.597866 0.728527 0.353630 -1.141722 0.024016 -0.078802 -0.002233 0.082411 0.085576 -0.012399 0.003189 0.058226 0.170683 -0.119387 0.051178 0.068208 7.651662 6.066359 -0.082754 0.367054 6.953351 2.078264 9.935277 -0.000076 57 O 6.988076 5.347007 0.910380 -0.685832 43.019396 0.70794701E+03 0.18276982E+05 9.870294 8.360436 0.015959 2.022956 0.995635 30.205056 82.962199 0.640787 0.370244 -1.127386 -0.077821 0.014737 -0.058065 0.098208 0.001751 0.023257 -0.004244 -0.150314 0.037255 -0.086863 0.017598 0.069265 11.064109 13.003447 -0.648959 4.942914 7.465488 -0.992317 12.723392 -0.000051 58 O 4.596849 1.533039 12.193984 -0.682924 43.114658 0.70255318E+03 0.18099053E+05 9.910604 8.331511 0.069493 2.043712 0.995010 30.042400 82.367489 0.641697 0.370510 -1.127435 -0.084079 -0.029010 0.052667 0.103367 -0.005512 -0.020287 -0.012731 -0.159267 0.027014 -0.088756 0.011239 0.077517 11.338058 14.659969 1.668050 -5.399901 7.654630 -0.398339 11.699576 -0.000049 59 O 2.788123 -1.117440 11.908901 -0.752044 55.151195 0.85506039E+03 0.23200973E+05 11.696759 9.225007 0.022736 1.982317 0.996606 33.068706 93.893502 0.604824 0.373223 -1.122267 -0.012875 0.130499 0.095017 0.161938 0.036041 0.090040 -0.066267 0.086947 -0.297132 -0.167091 0.037665 0.129426 13.680580 9.651827 -4.290427 1.045787 23.712752 -2.465260 7.677162 -0.000057 60 O 2.416003 0.346285 10.269679 -0.583961 37.691235 0.64151725E+03 0.16268071E+05 9.126255 8.060715 0.061794 2.018947 0.997249 30.584308 85.105215 0.635929 0.379813 -1.112705 -0.042756 0.054543 -0.005226 0.069500 0.112790 0.056072 -0.117551 0.193630 0.227263 -0.240198 0.110609 0.129589 9.395567 6.608786 -0.035225 -0.095955 7.374992 -2.145729 14.202923 -0.000066 61 O 6.881221 3.314531 3.084804 -0.663724 44.966493 0.71167955E+03 0.18416490E+05 10.219964 8.420575 -0.010984 2.008540 0.996977 30.353852 83.750253 0.633510 0.373620 -1.123672 -0.072195 -0.019901 0.008816 0.075404 -0.099392 -0.063828 -0.043055 -0.012511 -0.077888 -0.138303 0.024370 0.113934 11.774367 7.655000 1.547390 -2.646054 10.255824 -4.545701 17.412279 -0.000045 62 O 6.016315 1.495253 4.022078 -0.745853 44.342892 0.66522011E+03 0.16942512E+05 10.025714 8.032955 0.320291 2.092735 0.998157 31.455615 86.374771 0.661115 0.363761 -1.130116 0.115692 0.088147 0.096130 0.174343 -0.063934 -0.035573 0.008718 -0.014208 -0.178413 -0.075363 -0.024547 0.099910 11.464963 9.295778 5.354783 2.517181 14.601398 4.039302 10.497712 -0.000038 63 O -3.035489 5.855877 4.019389 -0.765376 44.095487 0.67951392E+03 0.17422073E+05 9.949186 8.124277 0.217966 2.048324 0.998597 32.045781 88.675017 0.655847 0.364252 -1.128225 -0.139379 0.078467 0.083386 0.180379 0.060017 0.005073 0.048310 -0.018425 0.157087 -0.092657 0.005538 0.087119 11.275338 8.663215 0.422181 -4.924749 8.059595 -1.829783 17.103205 -0.000045 64 O 5.650385 6.152278 5.300913 -0.528052 27.807284 0.41489216E+03 0.93470287E+04 7.124962 6.185259 0.744640 2.277065 0.999268 27.068893 68.854952 0.786241 0.345789 -1.149849 0.026256 0.017116 -0.036731 0.048286 0.005064 0.033874 0.101638 0.112803 -0.091167 -0.139440 0.041533 0.097907 7.442402 9.011561 -3.500917 -0.819853 7.384208 0.474819 5.931439 -0.000036 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000086 The total net atomic charge of the unit cell is 0.000006 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= 85334 The rms potential error without charges in kcal/mol is= 16.13943 The rms potential error with partial charges in kcal/mol is= 2.32939 The RRMSE value at monopole order= 0.14433 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.31966 The RRMSE value at monopole order with cloud penetration is= 0.14373 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68332 The RRMSE value at dipole order= 0.04234 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67345 The RRMSE value at dipole order with cloud penetration= 0.04173 ****************************************************** 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.