120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.821400 0.000000 0.000000 }, { 4.910687 12.251911 0.000000 }, { 4.910686 0.722460 15.852607 }] Nd 10.874143 5.119065 9.091470 2.127108 Nd 10.874141 2.090581 14.687440 2.126602 Nd 8.768630 7.855306 6.761137 2.127108 Nd 8.768632 10.883790 1.165167 2.126601 Zn 4.549758 1.571728 5.020362 0.777582 Zn 5.237350 2.358600 8.632062 0.972722 Zn 9.460456 4.915458 2.905941 0.776735 Zn 15.058742 4.851045 15.146849 0.972572 Zn 15.093015 11.402643 10.832245 0.777582 Zn 14.405423 10.615771 7.220545 0.972722 Zn 10.182317 8.058913 12.946666 0.776735 Zn 4.584031 8.123326 0.705758 0.972572 H 2.061507 2.416544 2.913709 0.092526 H 11.730659 11.877968 9.995069 0.096048 H 6.972203 4.070641 5.012594 0.093909 H 16.641361 7.583589 13.783842 0.095021 H 17.581266 10.557827 12.938898 0.092526 H 7.912114 1.096403 5.857538 0.096048 H 12.670570 8.903730 10.840013 0.093909 H 3.001412 5.390782 2.068765 0.095021 C 13.095845 3.623731 6.927589 0.638143 C 12.313081 3.603412 5.675233 -0.012082 C 11.217994 4.312961 5.194899 -0.009887 C 10.398888 5.447253 5.673648 0.619618 C 11.844602 2.899934 3.707925 0.185613 C 10.624781 1.686618 9.399011 0.609642 C 9.176125 1.448491 9.335600 -0.001654 C 8.092824 2.166258 8.874289 -0.009766 C 7.916038 3.484636 8.230674 0.625511 C 12.298336 12.558566 9.712892 0.181599 C 8.185151 2.863455 0.998714 0.639303 C 7.402384 2.883773 2.251070 -0.013060 C 6.307298 2.174225 2.731404 -0.008958 C 5.488195 1.039933 2.252655 0.620964 C 6.933901 3.587251 4.218379 0.182683 C 10.624773 5.523028 14.379900 0.608506 C 9.176116 5.761154 14.443310 -0.001170 C 8.092816 5.043388 14.904621 -0.011431 C 7.916031 3.725009 15.548237 0.628416 C 7.387638 6.902990 14.066018 0.183433 C 6.546928 9.350640 8.925018 0.638143 C 7.329692 9.370959 10.177374 -0.012082 C 8.424779 8.661410 10.657708 -0.009887 C 9.243885 7.527118 10.178959 0.619618 C 7.798171 10.074437 12.144682 0.185613 C 9.017992 11.287753 6.453596 0.609642 C 10.466648 11.525880 6.517007 -0.001654 C 11.549949 10.808113 6.978318 -0.009766 C 11.726735 9.489735 7.621933 0.625511 C 7.344437 0.415805 6.139715 0.181599 C 11.457622 10.110916 14.853893 0.639303 C 12.240389 10.090598 13.601537 -0.013060 C 13.335475 10.800146 13.121203 -0.008958 C 14.154578 11.934438 13.599952 0.620963 C 12.708872 9.387120 11.634228 0.182683 C 9.018000 7.451343 1.472707 0.608505 C 10.466657 7.213217 1.409297 -0.001170 C 11.549957 7.930983 0.947986 -0.011431 C 11.726742 9.249362 0.304370 0.628415 C 12.255135 6.071381 1.786589 0.183432 C 10.117010 3.604823 11.889455 0.509724 C 11.664863 3.604823 11.889455 0.534141 C 9.525763 9.369548 3.963152 0.509724 C 7.977910 9.369548 3.963152 0.534141 N 10.930229 3.838932 3.939373 -0.316414 N 2.876681 2.713571 4.705054 -0.293911 N 6.962381 1.427523 9.112079 -0.363230 N 13.628153 12.521985 9.861907 -0.318673 N 6.019530 2.648253 3.986931 -0.316068 N 7.787381 3.773615 3.221250 -0.292339 N 6.962372 5.782123 14.666832 -0.362623 N 8.717456 6.939571 13.917004 -0.318634 N 8.712544 9.135439 11.913234 -0.316414 N 16.766092 10.260800 11.147553 -0.293911 N 12.680392 11.546848 6.740528 -0.363230 N 6.014620 0.452386 5.990700 -0.318673 N 13.623243 10.326118 11.865676 -0.316068 N 11.855392 9.200756 12.631357 -0.292339 N 12.680401 7.192248 1.185775 -0.362623 N 10.925317 6.034800 1.935603 -0.318634 O 12.871916 4.441625 7.829920 -0.625122 O 4.200604 2.740519 6.984659 -0.525375 O 10.611029 5.999088 6.797598 -0.733630 O 9.493355 5.879531 4.913516 -0.574275 O 11.296565 0.806868 9.999824 -0.527062 O 11.127636 2.715247 8.898068 -0.673839 O 8.872642 4.263997 8.056295 -0.650816 O 6.730595 3.771798 7.891428 -0.569065 O 9.546387 4.225330 10.966199 -0.603471 O 12.232540 4.319676 11.025488 -0.640186 O 7.961225 2.045561 0.096384 -0.626457 O 9.111308 3.746667 0.941645 -0.525437 O 5.700339 0.488097 1.128706 -0.733307 O 4.582662 0.607654 3.012788 -0.575795 O 11.296556 6.402778 13.779086 -0.526740 O 11.127629 4.494398 14.880842 -0.672803 O 8.872637 2.945649 15.722616 -0.652298 O 1.819903 2.715388 0.034876 -0.570114 O 9.546387 2.984315 12.812711 -0.602491 O 12.232540 2.889969 12.753422 -0.639939 O 6.770857 8.532746 8.022687 -0.625122 O 15.442169 10.233852 8.867948 -0.525375 O 9.031744 6.975283 9.055009 -0.733630 O 10.149418 7.094840 10.939091 -0.574276 O 8.346208 12.167503 5.852783 -0.527062 O 8.515137 10.259124 6.954539 -0.673839 O 10.770131 8.710374 7.796312 -0.650816 O 12.912178 9.202573 7.961179 -0.569065 O 10.096386 8.749041 4.886408 -0.603471 O 7.410233 8.654695 4.827119 -0.640186 O 11.681548 10.928810 15.756223 -0.626457 O 10.531465 9.227704 14.910962 -0.525437 O 13.942434 12.486274 14.723901 -0.733307 O 15.060111 12.366717 12.839819 -0.575795 O 8.346217 6.571593 2.073521 -0.526740 O 8.515144 8.479973 0.971765 -0.672803 O 10.770136 10.028722 0.129991 -0.652299 O 12.912184 9.536523 -0.034876 -0.570114 O 10.096386 9.990056 3.039896 -0.602491 O 7.410233 10.084402 3.099185 -0.639938 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 Nd 10.874143 5.119065 9.091470 2.127108 139.444919 0.33205174E+04 0.11547700E+06 17.308017 15.194548 2.619075 2.486339 0.999695 83.592661 199.608670 0.675484 0.260736 -1.344497 0.007223 -0.027384 -0.042363 0.050957 0.061900 0.009446 0.028827 0.075012 -0.315800 -0.111930 -0.015261 0.127191 19.327191 13.744505 -2.191442 -1.823624 22.212366 -0.239652 22.024703 0.000043 2 Nd 10.874141 2.090581 14.687440 2.126602 139.555668 0.33238212E+04 0.11562322E+06 17.318685 15.203406 2.614346 2.484688 0.999681 83.615845 199.705670 0.675186 0.260781 -1.344409 0.006459 0.026479 0.042740 0.050691 -0.061885 -0.009649 0.028928 0.076114 -0.315970 -0.112047 -0.015474 0.127521 19.339635 13.753980 2.192403 1.825055 22.225462 -0.237314 22.039462 0.000042 3 Nd 8.768630 7.855306 6.761137 2.127108 139.444985 0.33205193E+04 0.11547708E+06 17.308023 15.194553 2.619075 2.486339 0.999695 83.592666 199.608704 0.675484 0.260736 -1.344497 -0.007223 0.027384 0.042363 0.050957 0.061900 0.009446 0.028827 0.075013 -0.315800 -0.111930 -0.015261 0.127191 19.327199 13.744510 -2.191443 -1.823624 22.212374 -0.239652 22.024712 0.000046 4 Nd 8.768632 10.883790 1.165167 2.126601 139.555756 0.33238238E+04 0.11562333E+06 17.318693 15.203413 2.614346 2.484688 0.999681 83.615855 199.705722 0.675186 0.260781 -1.344409 -0.006459 -0.026479 -0.042740 0.050691 -0.061885 -0.009649 0.028928 0.076114 -0.315970 -0.112047 -0.015474 0.127521 19.339644 13.753986 2.192404 1.825056 22.225473 -0.237315 22.039474 0.000043 5 Zn 4.549758 1.571728 5.020362 0.777582 109.719282 0.21338727E+04 0.70026053E+05 18.707665 15.173344 0.592546 2.022998 0.996654 48.442040 133.396664 0.461306 0.404600 -1.142991 -0.042361 -0.053276 0.001357 0.068078 0.046082 -0.008418 0.110254 -0.094348 0.146951 -0.114617 -0.035008 0.149625 22.174679 22.572857 -6.658360 -2.505753 22.587715 -4.300248 21.363466 -0.000003 6 Zn 5.237350 2.358600 8.632062 0.972722 78.972683 0.16041417E+04 0.49220250E+05 15.552398 13.465450 0.195910 1.948658 0.998152 43.978815 118.692306 0.470950 0.423868 -1.125124 -0.124984 0.054435 0.045236 0.143633 0.059767 -0.118894 0.099507 -0.080219 0.175540 -0.193987 0.037303 0.156683 17.575092 27.421333 -4.252231 5.899596 11.451325 -1.923608 13.852617 -0.000013 7 Zn 9.460456 4.915458 2.905941 0.776735 109.848951 0.21372813E+04 0.70171519E+05 18.729672 15.192132 0.585912 2.020818 0.996581 48.481817 133.573108 0.460681 0.404955 -1.142649 -0.042115 0.053362 -0.001258 0.067991 -0.045599 0.008257 0.110415 -0.095211 0.148388 -0.114393 -0.035679 0.150072 22.199537 22.596010 6.663527 2.511578 22.613420 -4.305630 21.389182 -0.000003 8 Zn 15.058742 4.851045 15.146849 0.972572 78.975477 0.16041233E+04 0.49219038E+05 15.551709 13.464410 0.196999 1.948947 0.998143 43.982730 118.698105 0.471023 0.423807 -1.125176 -0.125697 -0.054712 -0.045104 0.144318 -0.060057 0.119061 0.099413 -0.080626 0.178069 -0.194401 0.037293 0.157108 17.574768 27.420682 4.254575 -5.900371 11.451733 -1.924328 13.851890 -0.000013 9 Zn 15.093015 11.402643 10.832245 0.777582 109.719281 0.21338727E+04 0.70026051E+05 18.707665 15.173344 0.592546 2.022998 0.996654 48.442040 133.396661 0.461307 0.404600 -1.142991 0.042361 0.053276 -0.001357 0.068078 0.046082 -0.008418 0.110254 -0.094348 0.146951 -0.114617 -0.035008 0.149625 22.174679 22.572856 -6.658359 -2.505753 22.587714 -4.300247 21.363466 -0.000003 10 Zn 14.405423 10.615771 7.220545 0.972722 78.972693 0.16041420E+04 0.49220261E+05 15.552400 13.465452 0.195910 1.948658 0.998152 43.978816 118.692314 0.470950 0.423868 -1.125124 0.124984 -0.054436 -0.045236 0.143633 0.059767 -0.118893 0.099507 -0.080219 0.175541 -0.193987 0.037303 0.156684 17.575094 27.421337 -4.252231 5.899597 11.451326 -1.923608 13.852618 -0.000013 11 Zn 10.182317 8.058913 12.946666 0.776735 109.848947 0.21372811E+04 0.70171514E+05 18.729672 15.192131 0.585912 2.020818 0.996581 48.481816 133.573104 0.460681 0.404955 -1.142649 0.042115 -0.053362 0.001258 0.067991 -0.045599 0.008257 0.110415 -0.095211 0.148388 -0.114393 -0.035679 0.150072 22.199537 22.596009 6.663527 2.511578 22.613420 -4.305631 21.389181 -0.000003 12 Zn 4.584031 8.123326 0.705758 0.972572 78.975475 0.16041233E+04 0.49219037E+05 15.551709 13.464410 0.196999 1.948947 0.998143 43.982728 118.698101 0.471023 0.423807 -1.125176 0.125697 0.054712 0.045104 0.144318 -0.060057 0.119061 0.099412 -0.080625 0.178069 -0.194401 0.037293 0.157108 17.574768 27.420682 4.254575 -5.900371 11.451733 -1.924328 13.851890 -0.000013 13 H 2.061507 2.416544 2.913709 0.092526 1.219290 0.86222014E+01 0.86044598E+02 1.872742 1.708822 -0.951785 2.423189 0.998185 3.535982 9.904592 0.483275 1.270008 -0.711944 0.001606 -0.027321 -0.044175 0.051966 -0.009553 0.006157 0.009115 0.002855 0.011498 -0.017252 0.007191 0.010061 1.931814 1.502451 -0.102122 -0.066234 1.789910 0.527332 2.503081 -0.000003 14 H 11.730659 11.877968 9.995069 0.096048 1.135667 0.81126373E+01 0.79637793E+02 1.779134 1.654122 -0.790973 2.502954 0.999381 3.430236 9.491421 0.493338 1.264748 -0.713560 -0.033521 -0.040622 0.018075 0.055683 0.008650 -0.002165 -0.011844 0.008700 -0.048603 -0.021800 0.002004 0.019796 1.817866 1.813422 0.516703 -0.180690 2.060450 -0.316022 1.579726 -0.000003 15 H 6.972203 4.070641 5.012594 0.093909 1.216009 0.85964503E+01 0.85748269E+02 1.871870 1.708160 -0.961548 2.420145 0.998117 3.531714 9.899709 0.482426 1.272826 -0.711344 0.001557 0.026518 0.044033 0.051425 0.009430 -0.005962 0.009123 0.003039 0.010931 -0.017045 0.007077 0.009968 1.930869 1.501945 0.102057 0.066186 1.789093 0.526802 2.501570 -0.000003 16 H 16.641361 7.583589 13.783842 0.095021 1.137542 0.81293905E+01 0.79855653E+02 1.782453 1.656897 -0.792411 2.502582 0.999345 3.434116 9.510094 0.492373 1.266380 -0.713221 -0.033668 0.040993 -0.018216 0.056087 -0.008660 0.002102 -0.011993 0.008963 -0.048594 -0.021946 0.002091 0.019855 1.821386 1.816925 -0.518393 0.181299 2.064797 -0.317075 1.582436 -0.000003 17 H 17.581266 10.557827 12.938898 0.092526 1.219291 0.86222111E+01 0.86044719E+02 1.872743 1.708822 -0.951786 2.423189 0.998185 3.535984 9.904599 0.483275 1.270008 -0.711944 -0.001606 0.027321 0.044175 0.051966 -0.009553 0.006157 0.009115 0.002855 0.011498 -0.017252 0.007191 0.010061 1.931815 1.502452 -0.102122 -0.066234 1.789911 0.527332 2.503083 -0.000003 18 H 7.912114 1.096403 5.857538 0.096048 1.135667 0.81126371E+01 0.79637793E+02 1.779134 1.654122 -0.790972 2.502954 0.999381 3.430236 9.491422 0.493338 1.264749 -0.713560 0.033521 0.040622 -0.018075 0.055683 0.008650 -0.002165 -0.011844 0.008700 -0.048603 -0.021800 0.002004 0.019796 1.817866 1.813422 0.516703 -0.180690 2.060450 -0.316022 1.579726 -0.000003 19 H 12.670570 8.903730 10.840013 0.093909 1.216009 0.85964543E+01 0.85748321E+02 1.871870 1.708160 -0.961549 2.420145 0.998117 3.531715 9.899713 0.482426 1.272826 -0.711344 -0.001557 -0.026518 -0.044033 0.051425 0.009430 -0.005962 0.009123 0.003039 0.010931 -0.017045 0.007077 0.009968 1.930870 1.501945 0.102057 0.066186 1.789094 0.526802 2.501571 -0.000003 20 H 3.001412 5.390782 2.068765 0.095021 1.137541 0.81293873E+01 0.79855618E+02 1.782453 1.656897 -0.792411 2.502582 0.999345 3.434115 9.510093 0.492373 1.266381 -0.713221 0.033668 -0.040993 0.018216 0.056087 -0.008660 0.002102 -0.011993 0.008963 -0.048593 -0.021946 0.002091 0.019855 1.821386 1.816925 -0.518393 0.181299 2.064797 -0.317075 1.582436 -0.000003 21 C 13.095845 3.623731 6.927589 0.638143 23.724456 0.24340448E+03 0.50332685E+04 7.723043 5.629912 -0.141899 2.017691 0.999329 22.240327 63.323346 0.606567 0.488322 -1.005732 0.060611 -0.007914 0.054679 0.082013 0.068324 -0.053838 -0.032690 -0.011539 -0.162761 -0.082321 -0.034955 0.117276 9.030223 9.465387 -3.410165 1.261731 7.325728 1.278375 10.299554 -0.000000 22 C 12.313081 3.603412 5.675233 -0.012082 38.151878 0.43215547E+03 0.10097121E+05 9.812652 6.909468 0.182075 2.055864 0.999653 27.570882 77.810799 0.632802 0.414267 -1.070608 -0.005008 -0.042504 -0.062732 0.075941 0.010316 -0.009496 0.025162 -0.048674 -0.004936 -0.034135 -0.006389 0.040524 11.898892 12.615765 -4.642827 4.935795 8.491074 -0.501534 14.589836 -0.000004 23 C 11.217994 4.312961 5.194899 -0.009887 38.516053 0.43586021E+03 0.10213137E+05 9.911349 6.957559 0.138543 2.043250 0.999652 27.645173 78.325962 0.627619 0.416483 -1.068375 0.006040 -0.040642 -0.058186 0.071231 0.026699 0.002002 0.018386 -0.027777 0.051365 -0.039826 0.003239 0.036588 12.183781 12.762549 -7.520078 0.188043 13.180447 2.114243 10.608347 -0.000002 24 C 10.398888 5.447253 5.673648 0.619618 23.433468 0.25038427E+03 0.52261100E+04 7.673482 5.705257 -0.172332 1.997706 0.999484 22.910926 66.022609 0.601949 0.487500 -1.003887 -0.015134 0.065097 0.021462 0.070194 0.101699 -0.022271 -0.045232 0.007766 -0.036071 -0.099592 -0.024832 0.124424 8.932184 7.168385 -3.310161 0.258856 9.395464 2.331439 10.232702 -0.000000 25 C 11.844602 2.899934 3.707925 0.185613 23.805307 0.27770950E+03 0.58639376E+04 7.246602 5.581139 0.496526 2.192444 0.999874 24.609530 68.069608 0.689638 0.420616 -1.056637 -0.008575 0.020115 0.045204 0.050215 0.022272 -0.015871 -0.002196 -0.027578 0.028456 -0.034780 0.007236 0.027545 8.092970 7.431001 -2.736075 1.078328 7.057772 1.629964 9.790137 -0.000006 26 C 10.624781 1.686618 9.399011 0.609642 21.855618 0.24550592E+03 0.50990186E+04 7.296602 5.653570 -0.196898 1.994977 0.999216 22.744566 65.376182 0.604041 0.488219 -1.003542 0.079233 0.017033 -0.002762 0.081090 -0.007795 -0.030609 0.055727 -0.016119 0.237959 -0.058845 -0.049886 0.108731 8.075994 9.569006 1.304191 0.099426 9.198713 -2.332217 5.460264 -0.000000 27 C 9.176125 1.448491 9.335600 -0.001654 34.869974 0.44742812E+03 0.10613969E+05 9.394236 7.148198 -0.045865 1.980299 0.999545 28.284929 82.162663 0.602907 0.428254 -1.054871 -0.050347 -0.037462 0.047697 0.078824 0.017890 -0.025569 -0.003608 -0.038120 0.078557 -0.046443 0.007515 0.038928 10.700242 16.343540 0.610705 2.071063 9.623021 -2.011667 6.134164 -0.000001 28 C 8.092824 2.166258 8.874289 -0.009766 35.931137 0.45774466E+03 0.10910523E+05 9.572832 7.218171 -0.114559 1.953308 0.999357 28.550956 82.878807 0.602035 0.426837 -1.056735 -0.047705 -0.053918 0.046964 0.085956 0.040019 -0.014115 0.008885 0.005925 0.046785 -0.051793 0.018214 0.033579 10.996368 10.718016 -1.178141 2.176764 14.849347 -4.605060 7.421741 -0.000001 29 C 7.916038 3.484636 8.230674 0.625511 23.063173 0.24587559E+03 0.50990207E+04 7.533629 5.644708 -0.217483 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12.273835 16.418581 -6.768178 2.503676 10.651705 -0.331712 9.751219 -0.000004 103 O 9.031744 6.975283 9.055009 -0.733630 51.998259 0.78705333E+03 0.20899025E+05 11.241544 8.850044 -0.127177 1.953693 0.996363 31.758616 88.943486 0.618111 0.373180 -1.123306 -0.054182 -0.003503 0.079670 0.096412 0.088880 -0.034494 0.005530 -0.009802 0.052542 -0.104703 0.018410 0.086293 13.115813 7.229776 -1.056995 -0.253433 13.563083 4.354708 18.554581 -0.000003 104 O 10.149418 7.094840 10.939091 -0.574276 38.916305 0.63042603E+03 0.15800316E+05 9.203575 7.874055 0.078414 2.070441 0.994283 28.501934 76.970234 0.662644 0.368803 -1.129215 -0.038393 0.024772 0.046331 0.065071 0.052579 0.051984 -0.064498 0.059395 0.008588 -0.117815 0.048672 0.069143 10.056480 8.576394 -2.321033 3.091628 9.524585 -0.478063 12.068459 -0.000003 105 O 8.346208 12.167503 5.852783 -0.527062 33.631498 0.53305932E+03 0.12806555E+05 8.285956 7.190038 0.249480 2.136156 0.996787 27.403810 72.368359 0.701021 0.363679 -1.133590 0.018663 -0.019572 -0.005273 0.027553 -0.033054 -0.001379 -0.012168 -0.140912 0.179345 -0.107811 0.040882 0.066928 8.876418 8.035953 -2.074201 1.012089 11.407599 -3.144963 7.185701 -0.000007 106 O 8.515137 10.259124 6.954539 -0.673839 46.439414 0.74953908E+03 0.19648708E+05 10.390931 8.659603 -0.061614 1.988843 0.996066 30.697641 85.241870 0.622778 0.375174 -1.122532 -0.018821 0.091149 0.001685 0.093087 0.029007 -0.038546 0.011699 -0.074843 0.152733 -0.084751 0.021849 0.062902 11.398916 10.083505 4.024554 -2.959874 14.749440 -3.646346 9.363804 -0.000005 107 O 10.770131 8.710374 7.796312 -0.650816 46.874977 0.71524285E+03 0.18501208E+05 10.408765 8.423582 0.021541 2.025965 0.996123 29.935965 82.135731 0.636485 0.372024 -1.126736 0.076015 0.029650 0.021506 0.084379 0.036195 -0.047677 0.053257 0.021536 0.134739 -0.096225 0.014889 0.081336 11.590864 13.002637 6.397795 -0.528878 13.960001 -1.266870 7.809954 -0.000005 108 O 12.912178 9.202573 7.961179 -0.569065 33.248972 0.51352452E+03 0.12191246E+05 8.102486 6.956026 0.590905 2.233990 0.998383 27.642714 71.959348 0.730175 0.353340 -1.144731 -0.036146 -0.018122 0.008976 0.041418 -0.001681 0.016268 0.042121 0.140198 0.044814 -0.094230 0.025587 0.068642 8.674512 13.242657 -0.384468 2.450038 6.537453 -0.656507 6.243426 -0.000010 109 O 10.096386 8.749041 4.886408 -0.603471 34.659529 0.59201229E+03 0.14614401E+05 8.442561 7.615512 0.226877 2.101828 0.997332 28.884461 77.556961 0.675394 0.367366 -1.129681 0.057501 0.031260 -0.084051 0.106528 -0.034392 0.036847 0.015429 -0.144126 0.101650 -0.107742 0.042630 0.065112 8.828201 6.220696 -1.152693 2.041662 8.264737 -2.485165 11.999172 -0.000006 110 O 7.410233 8.654695 4.827119 -0.640186 35.997108 0.62459020E+03 0.15670118E+05 8.690311 7.843554 0.141941 2.053206 0.997285 30.146531 82.349696 0.660948 0.369370 -1.125005 -0.042291 0.047875 -0.089845 0.110239 0.027344 -0.024123 0.016316 -0.176977 0.134820 -0.119316 0.043423 0.075893 8.900086 7.688935 1.388130 -1.986373 7.724676 -2.435748 11.286646 -0.000012 111 O 11.681548 10.928810 15.756223 -0.626457 38.507266 0.57548762E+03 0.14112553E+05 9.097652 7.492394 0.300463 2.122607 0.997769 28.986591 77.686170 0.682810 0.365794 -1.130391 -0.054243 -0.005549 -0.046484 0.071651 -0.064046 0.062085 0.011835 -0.060300 -0.061414 -0.103607 0.016180 0.087426 10.081428 9.066563 2.439232 2.995571 9.485446 3.813779 11.692275 -0.000010 112 O 10.531465 9.227704 14.910962 -0.525437 44.998703 0.62341017E+03 0.15588641E+05 10.218676 7.819918 -0.139474 2.016022 0.994727 27.816478 75.155958 0.665901 0.367842 -1.129385 0.015676 0.036035 -0.020342 0.044250 0.009372 -0.000197 -0.018867 0.000731 -0.073990 -0.032916 0.007098 0.025818 12.273707 16.418817 6.769314 -2.502910 10.652316 -0.331696 9.749989 -0.000004 113 O 13.942434 12.486274 14.723901 -0.733307 52.002422 0.78715357E+03 0.20902622E+05 11.243220 8.851407 -0.127704 1.953597 0.996235 31.756757 88.944037 0.617971 0.373247 -1.123240 -0.053892 0.003336 -0.079976 0.096497 -0.088737 0.033949 0.005809 -0.009632 0.052739 -0.104489 0.018672 0.085816 13.117876 7.231027 1.056954 0.252758 13.565483 4.354330 18.557116 -0.000003 114 O 15.060111 12.366717 12.839819 -0.575795 38.996920 0.63206523E+03 0.15852608E+05 9.218626 7.886231 0.071348 2.067998 0.994187 28.530524 77.089337 0.661849 0.368985 -1.129010 -0.037171 -0.024010 -0.047642 0.065023 -0.053167 -0.051177 -0.064083 0.058625 0.008889 -0.117345 0.049137 0.068207 10.073723 8.588476 2.324984 -3.096445 9.541415 -0.476749 12.091278 -0.000003 115 O 8.346217 6.571593 2.073521 -0.526740 33.585439 0.53214489E+03 0.12778668E+05 8.276806 7.182532 0.250742 2.136614 0.996777 27.389347 72.305429 0.701607 0.363544 -1.133733 0.018965 0.019470 0.005160 0.027666 0.033073 0.001299 -0.012354 -0.140766 0.178993 -0.107693 0.040674 0.067018 8.866233 8.027274 2.072336 -1.011296 11.393575 -3.140420 7.177851 -0.000007 116 O 8.515144 8.479973 0.971765 -0.672803 46.358272 0.74782778E+03 0.19592252E+05 10.378661 8.649396 -0.059577 1.990058 0.996053 30.665605 85.122102 0.623192 0.375147 -1.122576 -0.018323 -0.091114 -0.001562 0.092951 -0.029157 0.038293 0.011572 -0.074870 0.151365 -0.084519 0.022173 0.062346 11.385350 10.071329 -4.019970 2.955946 14.732138 -3.642067 9.352583 -0.000005 117 O 10.770136 10.028722 0.129991 -0.652299 46.991887 0.71752143E+03 0.18576515E+05 10.429320 8.439888 0.010064 2.022269 0.996045 29.973024 82.296848 0.635487 0.372280 -1.126446 0.074945 -0.028865 -0.021491 0.083137 -0.035608 0.047619 0.052818 0.020816 0.135719 -0.095464 0.014062 0.081401 11.614247 13.026841 -6.411477 0.529261 13.990562 -1.270130 7.825338 -0.000004 118 O 12.912184 9.536523 -0.034876 -0.570114 33.234966 0.51326776E+03 0.12182908E+05 8.097750 6.952163 0.591395 2.233987 0.998354 27.645504 71.946106 0.730755 0.353124 -1.144974 -0.034538 0.018359 -0.008875 0.040109 0.001583 -0.016278 0.042320 0.137962 0.047305 -0.093642 0.026165 0.067478 8.669324 13.234594 0.383937 -2.448093 6.533697 -0.655962 6.239680 -0.000010 119 O 10.096386 9.990056 3.039896 -0.602491 34.647432 0.59173166E+03 0.14605884E+05 8.441372 7.614327 0.231607 2.103441 0.997354 28.874762 77.529161 0.675357 0.367426 -1.129624 0.056792 -0.031797 0.084212 0.106434 0.034971 -0.036662 0.015089 -0.144652 0.100663 -0.107941 0.042490 0.065451 8.827044 6.219561 1.152468 -2.041445 8.263703 -2.485090 11.997867 -0.000006 120 O 7.410233 10.084402 3.099185 -0.639938 35.968867 0.62392835E+03 0.15648891E+05 8.684461 7.838212 0.137547 2.051986 0.997270 30.137332 82.304268 0.661343 0.369259 -1.125124 -0.042139 -0.048214 0.090020 0.110471 -0.027445 0.023821 0.015633 -0.177377 0.134706 -0.119388 0.043794 0.075594 8.894150 7.683579 -1.387053 1.984950 7.719846 -2.434497 11.279026 -0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000304 The total net atomic charge of the unit cell is -0.000008 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= 29450 The rms potential error without charges in kcal/mol is= 4.63118 The rms potential error with partial charges in kcal/mol is= 1.43297 The RRMSE value at monopole order= 0.30942 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41755 The RRMSE value at monopole order with cloud penetration is= 0.30609 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.88975 The RRMSE value at dipole order= 0.19212 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.87952 The RRMSE value at dipole order with cloud penetration= 0.18991 ****************************************************** 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.