200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.936000 0.000000 0.000000 }, { 0.000035 19.936000 0.000000 }, { 9.968018 9.968001 21.125463 }] Zr 9.968018 9.968001 18.682937 2.371053 Zr 19.936035 19.936000 2.442526 2.371052 Zr 17.441408 -0.016746 0.000000 2.304313 Zr 2.494592 0.016746 0.000000 2.304313 Zr -0.016742 2.494592 0.000000 2.305635 Zr 0.016777 17.441408 0.000000 2.305635 H 7.286627 10.332830 15.337086 0.117360 H 25.717458 10.217201 13.549872 0.114005 H 22.721076 9.318087 16.127178 0.113847 H 24.226244 9.433716 17.914393 0.114412 H 23.777688 11.467188 12.687953 0.115399 H 22.103064 11.664554 11.061292 0.113020 H 20.406504 8.233569 12.400647 0.114105 H 22.079134 8.038196 14.023082 0.114997 H 12.649409 9.603172 15.337086 0.119293 H 14.154577 9.718801 13.549872 0.113948 H 17.150960 10.617914 16.127178 0.116145 H 15.645792 10.502286 17.914393 0.115319 H 16.094348 8.468813 12.687953 0.114681 H 17.768972 8.271447 11.061292 0.113068 H 19.465531 11.702433 12.400647 0.113793 H 17.792901 11.897805 14.023082 0.115584 H 10.332851 12.649393 15.337086 0.119305 H 10.217225 14.154561 13.549872 0.112682 H 9.318117 17.150942 16.127178 0.115346 H 9.433743 15.645774 17.914393 0.115459 H 11.467216 16.094333 12.687953 0.113696 H 11.664585 17.768957 11.061292 0.113834 H 8.233602 19.465511 12.400647 0.115695 H 8.038227 17.792881 14.023082 0.116549 H 9.603184 7.286609 15.337086 0.119452 H 9.718845 25.717441 13.549872 0.114644 H 10.617954 22.721060 16.127178 0.114597 H 10.502328 24.226228 17.914393 0.113832 H 8.468855 23.777668 12.687953 0.114146 H 8.271485 22.103044 11.061292 0.114357 H 11.702468 20.406490 12.400647 0.115153 H 11.897844 22.079121 14.023082 0.115989 H 22.617426 19.571171 5.788377 0.117360 H 4.186595 19.686800 7.575591 0.114005 H 7.182977 20.585914 4.998285 0.113847 H 5.677809 20.470285 3.211070 0.114412 H 6.126365 18.436813 8.437510 0.115399 H 7.800989 18.239447 10.064171 0.113020 H 9.497549 21.670432 8.724816 0.114105 H 7.824919 21.865805 7.102381 0.114997 H 17.254644 20.300829 5.788377 0.119293 H 15.749476 20.185200 7.575591 0.113948 H 12.753093 19.286087 4.998285 0.116145 H 14.258261 19.401715 3.211070 0.115319 H 13.809705 21.435188 8.437510 0.114681 H 12.135081 21.632554 10.064171 0.113067 H 10.438522 18.201568 8.724816 0.113793 H 12.111152 18.006196 7.102381 0.115584 H 19.571202 17.254608 5.788377 0.119305 H 19.686828 15.749440 7.575591 0.112682 H 20.585936 12.753059 4.998285 0.115346 H 20.470310 14.258227 3.211070 0.115459 H 18.436837 13.809668 8.437510 0.113696 H 18.239468 12.135044 10.064171 0.113834 H 21.670451 10.438490 8.724816 0.115695 H 21.865826 12.111120 7.102381 0.116549 H 20.300869 22.617392 5.788377 0.119452 H 20.185208 4.186560 7.575591 0.114644 H 19.286099 7.182941 4.998285 0.114597 H 19.401725 5.677773 3.211070 0.113832 H 21.435198 6.126333 8.437510 0.114146 H 21.632568 7.800957 10.064171 0.114357 H 18.201585 9.497511 8.724816 0.115153 H 18.006209 7.824880 7.102381 0.115989 C 26.881720 9.983950 17.861579 0.668258 C 25.864984 9.894238 16.794321 -0.041987 C 26.307564 10.127489 15.497217 -0.093483 C 25.414431 10.057713 14.434606 -0.161068 C 24.078718 9.756679 14.669099 0.082408 C 23.636139 9.523428 15.965780 -0.155741 C 24.529272 9.593204 17.028391 -0.088270 C 23.085905 9.734749 13.507199 0.058006 C 23.093882 10.811293 12.627957 -0.142289 C 22.099075 10.926922 11.663791 -0.152427 C 21.098287 9.968001 11.578444 0.081154 C 21.090310 8.891457 12.457263 -0.138842 C 22.085117 8.773834 13.421852 -0.142632 C 12.990315 9.952052 17.861579 0.668233 C 14.007052 10.041764 16.794321 -0.043102 C 13.564472 9.808513 15.497217 -0.097118 C 14.457605 9.878289 14.434606 -0.157715 C 15.793317 10.179322 14.669099 0.080845 C 16.235897 10.412574 15.965780 -0.158313 C 15.342764 10.342798 17.028391 -0.087792 C 16.786130 10.201252 13.507199 0.058597 C 16.778154 9.124708 12.627957 -0.140738 C 17.772960 9.009079 11.663791 -0.151065 C 18.773749 9.968001 11.578444 0.078310 C 18.781725 11.044545 12.457263 -0.136475 C 17.786919 11.162167 13.421852 -0.145348 C 9.983972 12.990298 17.861579 0.667371 C 9.894262 14.007034 16.794321 -0.044552 C 10.127512 13.564455 15.497217 -0.096501 C 10.057738 14.457588 14.434606 -0.158003 C 9.756706 15.793300 14.669099 0.082730 C 9.523456 16.235879 15.965780 -0.157037 C 9.593231 15.342746 17.028391 -0.087553 C 9.734779 16.786113 13.507199 0.059489 C 10.811323 16.778138 12.627957 -0.138931 C 10.926953 17.772945 11.663791 -0.152214 C 9.968033 18.773732 11.578444 0.077015 C 8.891489 18.781706 12.457263 -0.135878 C 8.773865 17.786900 13.421852 -0.149367 C 9.952099 26.881703 17.861579 0.666103 C 10.041809 25.864967 16.794321 -0.045140 C 9.808559 26.307546 15.497217 -0.096774 C 9.878333 25.414413 14.434606 -0.160251 C 10.179364 24.078701 14.669099 0.082259 C 10.412615 23.636122 15.965780 -0.156179 C 10.342840 24.529255 17.028391 -0.085342 C 10.201292 23.085889 13.507199 0.058257 C 9.124748 23.093863 12.627957 -0.138796 C 9.009117 22.099057 11.663791 -0.153181 C 9.968037 21.098269 11.578444 0.079066 C 11.044581 21.090295 12.457263 -0.137581 C 11.162205 22.085101 13.421852 -0.147146 C 3.022333 19.920051 3.263884 0.668258 C 4.039069 20.009763 4.331142 -0.041987 C 3.596489 19.776512 5.628246 -0.093483 C 4.489622 19.846288 6.690857 -0.161068 C 5.825335 20.147322 6.456364 0.082408 C 6.267914 20.380573 5.159683 -0.155741 C 5.374781 20.310797 4.097072 -0.088270 C 6.818148 20.169252 7.618264 0.058006 C 6.810171 19.092708 8.497506 -0.142289 C 7.804978 18.977079 9.461672 -0.152426 C 8.805766 19.936000 9.547019 0.081154 C 8.813743 21.012544 8.668200 -0.138842 C 7.818936 21.130167 7.703611 -0.142632 C 16.913738 19.951949 3.263884 0.668233 C 15.897001 19.862237 4.331142 -0.043102 C 16.339581 20.095488 5.628246 -0.097118 C 15.446448 20.025712 6.690857 -0.157715 C 14.110736 19.724679 6.456364 0.080845 C 13.668156 19.491427 5.159683 -0.158313 C 14.561289 19.561203 4.097072 -0.087792 C 13.117923 19.702749 7.618264 0.058597 C 13.125899 20.779293 8.497506 -0.140738 C 12.131093 20.894922 9.461672 -0.151065 C 11.130304 19.936000 9.547019 0.078310 C 11.122328 18.859456 8.668200 -0.136475 C 12.117134 18.741834 7.703611 -0.145348 C 19.920081 16.913703 3.263884 0.667371 C 20.009791 15.896967 4.331142 -0.044552 C 19.776541 16.339546 5.628246 -0.096500 C 19.846315 15.446413 6.690857 -0.158003 C 20.147347 14.110701 6.456364 0.082730 C 20.380597 13.668122 5.159683 -0.157037 C 20.310822 14.561255 4.097072 -0.087553 C 20.169274 13.117888 7.618264 0.059489 C 19.092730 13.125863 8.497506 -0.138931 C 18.977100 12.131056 9.461672 -0.152214 C 19.936020 11.130269 9.547019 0.077015 C 21.012564 11.122295 8.668200 -0.135878 C 21.130188 12.117101 7.703611 -0.149367 C 19.951954 3.022298 3.263884 0.666103 C 19.862244 4.039034 4.331142 -0.045140 C 20.095494 3.596455 5.628246 -0.096773 C 20.025720 4.489588 6.690857 -0.160251 C 19.724689 5.825300 6.456364 0.082259 C 19.491438 6.267879 5.159683 -0.156179 C 19.561213 5.374746 4.097072 -0.085342 C 19.702761 6.818112 7.618264 0.058257 C 20.779305 6.810138 8.497506 -0.138796 C 20.894936 7.804944 9.461672 -0.153181 C 19.936016 8.805732 9.547019 0.079066 C 18.859472 8.813706 8.668200 -0.137581 C 18.741848 7.818900 7.703611 -0.147146 C 19.936018 9.968001 10.562731 -0.037350 C 9.968035 19.936001 10.562731 -0.037350 O 28.061931 9.952052 17.558217 -0.557560 O 26.391295 9.906199 19.100799 -0.707016 O 28.638084 11.253873 19.929339 -1.161979 O 11.810104 9.983950 17.558217 -0.557072 O 13.480741 10.029803 19.100799 -0.707081 O 11.233987 28.618129 19.929339 -1.161954 O 9.952072 11.810087 17.558217 -0.556277 O 9.906223 13.480724 19.100799 -0.706849 O 11.253892 11.233937 19.929339 -1.162265 O 9.983998 28.061914 17.558217 -0.554611 O 10.029848 26.391278 19.100799 -0.706457 O 28.618179 28.638065 19.929339 -1.161515 O 1.842122 19.951949 3.567246 -0.557560 O 3.512758 19.997802 2.024664 -0.707016 O 1.265969 18.650128 1.196124 -1.161979 O 18.093949 19.920051 3.567246 -0.557072 O 16.423312 19.874198 2.024664 -0.707081 O 18.670066 1.285872 1.196124 -1.161954 O 19.951981 18.093914 3.567246 -0.556277 O 19.997830 16.423277 2.024664 -0.706849 O 18.650161 18.670064 1.196124 -1.162265 O 19.920055 1.842087 3.567246 -0.554611 O 19.874205 3.512723 2.024664 -0.706457 O 1.285874 1.265936 1.196124 -1.161515 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 Zr 9.968018 9.968001 18.682937 2.371053 79.873185 0.13786604E+04 0.39707523E+05 15.684671 12.656559 1.950574 2.426810 0.999114 54.980338 132.307455 0.488074 0.435718 -1.146161 -0.000285 0.000019 0.045768 0.045769 -0.001846 0.000375 0.000118 -0.000941 0.293343 -0.050796 -0.046986 0.097782 21.649506 22.392409 0.000684 -0.000780 22.386289 -0.001772 20.169821 0.000030 2 Zr 19.936035 19.936000 2.442526 2.371052 79.873192 0.13786605E+04 0.39707528E+05 15.684671 12.656559 1.950574 2.426810 0.999114 54.980343 132.307468 0.488074 0.435718 -1.146161 0.000285 -0.000019 -0.045768 0.045769 -0.001846 0.000375 0.000118 -0.000941 0.293343 -0.050796 -0.046986 0.097782 21.649507 22.392411 0.000684 -0.000780 22.386290 -0.001772 20.169821 0.000034 3 Zr 17.441408 -0.016746 0.000000 2.304313 115.080034 0.23278717E+04 0.75807255E+05 17.955394 14.792056 1.159924 2.170171 0.999286 57.424190 143.080093 0.533611 0.352476 -1.218440 0.054369 -0.015343 0.000324 0.056494 0.015658 0.000461 0.000089 0.029922 -0.401332 -0.133778 0.045232 0.088546 24.848683 18.957515 0.014395 0.000154 13.499582 -0.001741 42.088951 0.000028 4 Zr 2.494592 0.016746 0.000000 2.304313 115.080034 0.23278716E+04 0.75807252E+05 17.955395 14.792056 1.159923 2.170171 0.999286 57.424188 143.080089 0.533611 0.352476 -1.218440 -0.054369 0.015343 -0.000324 0.056494 0.015658 0.000461 0.000089 0.029922 -0.401332 -0.133778 0.045232 0.088546 24.848684 18.957516 0.014395 0.000156 13.499582 -0.001741 42.088954 0.000030 5 Zr -0.016742 2.494592 0.000000 2.305635 115.019902 0.23259611E+04 0.75728638E+05 17.950723 14.787021 1.152668 2.168465 0.999292 57.388283 142.969891 0.533652 0.352525 -1.218411 -0.014857 -0.054394 -0.000161 0.056387 -0.016354 -0.000562 0.000289 -0.029736 -0.389859 -0.129955 0.042875 0.087080 24.845777 13.495520 -0.014995 0.001211 18.953281 0.001321 42.088531 0.000026 6 Zr 0.016777 17.441408 0.000000 2.305635 115.019874 0.23259605E+04 0.75728610E+05 17.950720 14.787019 1.152668 2.168465 0.999292 57.388276 142.969865 0.533652 0.352525 -1.218411 0.014857 0.054394 0.000161 0.056387 -0.016354 -0.000562 0.000289 -0.029736 -0.389859 -0.129955 0.042875 0.087080 24.845773 13.495517 -0.014994 0.001211 18.953278 0.001321 42.088523 0.000034 7 H 7.286627 10.332830 15.337086 0.117360 1.187691 0.85221508E+01 0.83648839E+02 1.750233 1.628080 -0.912252 2.442044 0.998809 3.306884 8.785897 0.535010 1.166363 -0.737253 0.040687 0.008732 -0.009933 0.042782 0.007414 -0.008820 -0.001549 0.024184 0.012189 -0.016262 -0.001637 0.017899 1.858856 2.538114 0.227155 0.114602 1.465692 -0.021920 1.572761 -0.000002 8 H 25.717458 10.217201 13.549872 0.114005 1.282091 0.96300467E+01 0.97032179E+02 1.816199 1.714799 -0.994843 2.401956 0.997977 3.342770 8.871115 0.530872 1.145063 -0.743893 0.015698 0.006160 -0.033469 0.037477 0.005931 -0.005320 -0.003289 0.028614 0.027765 -0.020284 0.004254 0.016030 1.855885 1.775549 0.027679 -0.028173 1.447505 -0.152853 2.344599 0.000000 9 H 22.721076 9.318087 16.127178 0.113847 1.287391 0.94612048E+01 0.94827780E+02 1.811904 1.691115 -0.998982 2.397115 0.997983 3.340697 8.817099 0.539120 1.133525 -0.746428 -0.036261 -0.006309 0.010808 0.038360 0.005395 -0.005489 -0.005194 0.028936 0.027143 -0.020569 0.003990 0.016579 1.896442 2.593084 0.222170 0.088265 1.417377 0.001606 1.678863 0.000003 10 H 24.226244 9.433716 17.914393 0.114412 1.349143 0.10116045E+02 0.10353519E+03 1.906505 1.778135 -1.023208 2.388646 0.997749 3.412480 9.226871 0.510598 1.172061 -0.737117 -0.015684 -0.007884 0.038062 0.041915 0.004998 -0.010204 -0.006384 0.024233 0.016934 -0.016949 -0.002711 0.019660 1.974966 1.799948 0.068824 -0.090401 1.469767 -0.144365 2.655182 0.000004 11 H 23.777688 11.467188 12.687953 0.115399 1.270432 0.93114449E+01 0.93031408E+02 1.803982 1.683903 -0.998742 2.401230 0.997980 3.317406 8.765181 0.536840 1.141954 -0.744437 0.025524 0.029361 -0.000139 0.038904 0.011148 0.006705 -0.011134 -0.007895 -0.012941 -0.019515 0.003665 0.015850 1.882666 2.217918 0.473523 0.312529 1.841709 0.006838 1.588372 0.000001 12 H 22.103064 11.664554 11.061292 0.113020 1.291487 0.96869341E+01 0.98327891E+02 1.857911 1.742408 -1.095383 2.346918 0.997597 3.483188 9.458532 0.513418 1.175289 -0.734714 0.005008 0.032591 -0.020100 0.038617 0.011112 0.003777 -0.009907 -0.010078 -0.025455 -0.017388 -0.000714 0.018102 1.950133 1.658319 -0.014261 0.241570 2.020352 -0.575163 2.171727 0.000001 13 H 20.406504 8.233569 12.400647 0.114105 1.290670 0.99093380E+01 0.10151877E+03 1.889398 1.788145 -1.059350 2.371690 0.997205 3.508066 9.682170 0.494097 1.210018 -0.726791 -0.026712 -0.029397 0.001871 0.039765 0.011525 0.004802 -0.011196 -0.013818 -0.006259 -0.018681 0.000945 0.017737 1.990685 2.334999 0.425474 0.249643 1.913265 0.073204 1.723791 0.000001 14 H 22.079134 8.038196 14.023082 0.114997 1.263028 0.94003138E+01 0.94028934E+02 1.790459 1.687898 -0.973779 2.412179 0.998128 3.299511 8.688631 0.538772 1.136532 -0.746224 -0.002643 -0.031189 0.022319 0.038443 0.010345 0.008007 -0.010892 -0.007565 -0.019006 -0.020177 0.004719 0.015458 1.829240 1.592630 -0.016096 0.228190 1.939230 -0.419465 1.955861 0.000002 15 H 12.649409 9.603172 15.337086 0.119293 1.183881 0.84927092E+01 0.83314072E+02 1.749031 1.627282 -0.920000 2.439626 0.998803 3.301033 8.776992 0.533978 1.169259 -0.736563 -0.039798 -0.009187 -0.009512 0.041938 0.007009 0.009000 0.001435 0.024132 0.012330 -0.016062 -0.001816 0.017877 1.857377 2.535012 0.226591 -0.114539 1.464995 0.021916 1.572123 -0.000002 16 H 14.154577 9.718801 13.549872 0.113948 1.288805 0.96897582E+01 0.97780357E+02 1.822000 1.719634 -0.996950 2.399779 0.997953 3.350151 8.896044 0.530368 1.144433 -0.744030 -0.015654 -0.006172 -0.033513 0.037500 0.006074 0.005360 0.003426 0.028871 0.027304 -0.020398 0.004215 0.016183 1.861994 1.780641 0.027855 0.028714 1.451111 0.153890 2.354230 0.000000 17 H 17.150960 10.617914 16.127178 0.116145 1.282275 0.94208200E+01 0.94377564E+02 1.812716 1.692024 -1.019601 2.390561 0.997823 3.329504 8.802332 0.536501 1.139608 -0.744992 0.035320 0.007066 0.010236 0.037446 0.005119 0.005595 0.004869 0.028387 0.026377 -0.020019 0.003678 0.016341 1.897246 2.593727 0.222129 -0.088546 1.418031 -0.001642 1.679981 0.000003 18 H 15.645792 10.502286 17.914393 0.115319 1.355826 0.10177655E+02 0.10435571E+03 1.915684 1.785819 -1.043860 2.380047 0.997545 3.416947 9.256553 0.508369 1.175056 -0.736423 0.015403 0.007689 0.037355 0.041131 0.004953 0.010416 0.006521 0.024134 0.017067 -0.016967 -0.002897 0.019864 1.984931 1.808135 0.069357 0.091217 1.475441 0.145636 2.671218 0.000004 19 H 16.094348 8.468813 12.687953 0.114681 1.274592 0.93479507E+01 0.93486743E+02 1.807978 1.687258 -1.000079 2.400448 0.998034 3.321843 8.780914 0.536284 1.142031 -0.744431 -0.025598 -0.029381 -0.000236 0.038969 0.011188 -0.006738 0.011067 -0.008007 -0.013051 -0.019524 0.003650 0.015874 1.887053 2.223649 0.475491 -0.313746 1.845967 -0.006952 1.591544 0.000001 20 H 17.768972 8.271447 11.061292 0.113068 1.292039 0.96939701E+01 0.98435217E+02 1.860080 1.744347 -1.101935 2.344120 0.997539 3.483998 9.468125 0.512462 1.177052 -0.734304 -0.004765 -0.032309 -0.020614 0.038620 0.011571 -0.003616 0.009750 -0.010314 -0.026737 -0.017510 -0.001157 0.018667 1.952507 1.660182 -0.014272 -0.242092 2.022804 0.576140 2.174534 0.000000 21 H 19.465531 11.702433 12.400647 0.113793 1.295752 0.99580123E+01 0.10216328E+03 1.896414 1.794187 -1.076035 2.365100 0.996996 3.512668 9.708254 0.492482 1.212255 -0.726308 0.026748 0.029513 0.002007 0.039881 0.011149 -0.004992 0.011225 -0.013604 -0.005176 -0.018580 0.001239 0.017341 1.998524 2.345296 0.428570 -0.251357 1.920603 -0.073755 1.729673 0.000001 22 H 17.792901 11.897805 14.023082 0.115584 1.261508 0.93900366E+01 0.93932482E+02 1.792320 1.689675 -0.990284 2.406502 0.998003 3.295209 8.687268 0.537016 1.140172 -0.745374 0.002431 0.031006 0.021855 0.038012 0.010549 -0.007898 0.011039 -0.007256 -0.018521 -0.020259 0.004705 0.015554 1.831180 1.594482 -0.016074 -0.228703 1.941085 0.419779 1.957974 0.000002 23 H 10.332851 12.649393 15.337086 0.119305 1.186454 0.85157467E+01 0.83613130E+02 1.753282 1.630831 -0.968341 2.418328 0.998557 3.303547 8.793170 0.532633 1.171188 -0.736115 0.009402 -0.040030 -0.009272 0.042152 -0.006948 -0.001505 0.009060 -0.023620 0.012864 -0.015897 -0.001868 0.017765 1.862182 1.468040 -0.227671 -0.021994 2.542960 -0.114972 1.575546 -0.000002 24 H 10.217225 14.154561 13.549872 0.112682 1.290024 0.97011822E+01 0.97918120E+02 1.822704 1.720331 -0.994381 2.400604 0.997965 3.352639 8.901784 0.530441 1.144013 -0.744146 0.005910 -0.015853 -0.033932 0.037916 -0.005901 -0.003378 0.005327 -0.028788 0.027191 -0.020273 0.004208 0.016066 1.862706 1.451658 -0.027868 -0.153914 1.781417 0.028585 2.355043 0.000000 25 H 9.318117 17.150942 16.127178 0.115346 1.283332 0.94281234E+01 0.94453928E+02 1.812273 1.691531 -1.010471 2.394189 0.997909 3.331801 8.803955 0.537211 1.138062 -0.745364 -0.006174 0.035479 0.010531 0.037520 -0.005827 -0.004866 0.005416 -0.029064 0.027218 -0.020686 0.004103 0.016583 1.896825 1.417727 -0.222135 0.001599 2.593348 -0.088487 1.679401 0.000003 26 H 9.433743 15.645774 17.914393 0.115459 1.354630 0.10168115E+02 0.10424377E+03 1.915567 1.785793 -1.046999 2.379134 0.997517 3.415184 9.254142 0.507976 1.176124 -0.736182 -0.007831 0.015526 0.037183 0.041048 -0.005089 -0.006452 0.010318 -0.024208 0.017326 -0.017035 -0.002791 0.019826 1.984780 1.475460 -0.069363 -0.145570 1.808181 0.091138 2.670699 0.000004 27 H 11.467216 16.094333 12.687953 0.113696 1.276103 0.93589999E+01 0.93605095E+02 1.807490 1.686725 -0.994421 2.401964 0.998029 3.325014 8.783596 0.537212 1.139962 -0.744926 0.028957 -0.025718 -0.000015 0.038728 -0.011831 -0.011087 -0.006814 0.008227 -0.012540 -0.019972 0.003647 0.016324 1.886553 1.845537 -0.475632 0.007078 2.223196 -0.313631 1.590926 0.000001 28 H 11.664585 17.768957 11.061292 0.113834 1.289534 0.96718576E+01 0.98153372E+02 1.857597 1.742308 -1.102924 2.344182 0.997540 3.479915 9.453875 0.512790 1.176986 -0.734324 0.032303 -0.005165 -0.020089 0.038389 -0.011182 -0.009764 -0.003962 0.009800 -0.025887 -0.017497 -0.000543 0.018040 1.949673 2.019751 0.014128 -0.574602 1.658145 -0.241456 2.171121 0.000001 29 H 8.233602 19.465511 12.400647 0.115695 1.289590 0.98976156E+01 0.10139639E+03 1.891012 1.789177 -1.074200 2.366353 0.997020 3.503043 9.676832 0.492954 1.212851 -0.726168 -0.028962 0.026126 0.002171 0.039065 -0.011700 -0.011155 -0.004976 0.013401 -0.006274 -0.018867 0.001230 0.017637 1.992702 1.915298 -0.427155 0.073583 2.338093 -0.250206 1.724714 0.000001 30 H 8.038227 17.792881 14.023082 0.116549 1.249572 0.92815090E+01 0.92564809E+02 1.779660 1.678842 -0.968800 2.416396 0.998198 3.282503 8.636783 0.539320 1.138761 -0.745706 -0.030636 0.002893 0.021976 0.037814 -0.010045 -0.010819 -0.007845 0.007152 -0.019837 -0.019907 0.004676 0.015232 1.817889 1.926189 0.015654 -0.414045 1.584439 -0.226025 1.943041 0.000002 31 H 9.603184 7.286609 15.337086 0.119452 1.182476 0.84804440E+01 0.83164818E+02 1.747909 1.626345 -0.924995 2.437789 0.998741 3.298245 8.768440 0.534007 1.169601 -0.736499 -0.009230 0.039844 -0.009304 0.041944 -0.006672 0.001619 -0.009192 -0.023362 0.012128 -0.015512 -0.002238 0.017750 1.856064 1.464141 -0.226388 0.021888 2.532989 0.114334 1.571062 -0.000002 32 H 9.718845 25.717441 13.549872 0.114644 1.287808 0.96824331E+01 0.97706868E+02 1.822918 1.720485 -1.007374 2.396544 0.997895 3.347364 8.894281 0.529440 1.146432 -0.743561 -0.005876 0.015359 -0.033236 0.037082 -0.006298 0.003314 -0.005474 -0.028904 0.027138 -0.020448 0.004119 0.016329 1.862962 1.451780 -0.027859 0.153959 1.781617 -0.028584 2.355490 0.000000 33 H 10.617954 22.721060 16.127178 0.114597 1.277198 0.93714192E+01 0.93704496E+02 1.802464 1.683227 -0.984307 2.404130 0.998110 3.328653 8.774937 0.540306 1.133734 -0.746392 0.006552 -0.035922 0.010293 0.037938 -0.005160 0.005035 -0.005565 -0.028902 0.025710 -0.020215 0.003752 0.016463 1.885994 1.411399 -0.219996 -0.001616 2.575625 0.087548 1.670957 0.000003 34 H 10.502328 24.226228 17.914393 0.113832 1.350897 0.10128204E+02 0.10367010E+03 1.906199 1.777610 -1.022945 2.387891 0.997750 3.415476 9.229424 0.511462 1.169962 -0.737594 0.008035 -0.015856 0.038133 0.042072 -0.005149 0.006370 -0.010225 -0.024115 0.017240 -0.016959 -0.002749 0.019708 1.974726 1.469380 -0.068828 0.144523 1.799279 -0.090852 2.655520 0.000004 35 H 8.468855 23.777668 12.687953 0.114146 1.277333 0.93706595E+01 0.93766441E+02 1.810194 1.688994 -1.002201 2.399308 0.997958 3.325074 8.790613 0.536181 1.141609 -0.744533 -0.028713 0.025550 -0.000411 0.038437 -0.011950 0.011119 0.006945 0.008161 -0.012472 -0.020157 0.003790 0.016367 1.889558 1.848418 -0.476929 -0.007164 2.227133 0.314456 1.593122 0.000001 36 H 8.271485 22.103044 11.061292 0.114357 1.287363 0.96539866E+01 0.97947592E+02 1.857514 1.742313 -1.102840 2.344764 0.997558 3.476506 9.450012 0.511967 1.179172 -0.733827 -0.032071 0.005368 -0.020136 0.038246 -0.010587 0.009657 0.003793 0.009558 -0.026813 -0.017142 -0.000488 0.017631 1.949568 2.019498 0.014101 0.574269 1.658316 0.241505 2.170888 0.000000 37 H 11.702468 20.406490 12.400647 0.115153 1.291104 0.99139054E+01 0.10160496E+03 1.892354 1.790555 -1.076599 2.365308 0.996979 3.506632 9.688713 0.492804 1.212723 -0.726188 0.029232 -0.026327 0.002123 0.039397 -0.011694 0.011208 0.004829 0.013639 -0.005942 -0.018814 0.001062 0.017753 1.994098 1.916460 -0.427075 -0.073523 2.339616 0.250458 1.726219 0.000001 38 H 11.897844 22.079121 14.023082 0.115989 1.254505 0.93254152E+01 0.93113830E+02 1.784615 1.683008 -0.977120 2.412790 0.998145 3.287513 8.655542 0.538548 1.139030 -0.745651 0.030843 -0.002339 0.021707 0.037789 -0.010781 0.010985 0.007913 0.007036 -0.018494 -0.020350 0.004717 0.015633 1.823108 1.932114 0.015860 0.416493 1.588300 0.227011 1.948911 0.000002 39 H 22.617426 19.571171 5.788377 0.117360 1.187691 0.85221508E+01 0.83648839E+02 1.750233 1.628080 -0.912252 2.442044 0.998809 3.306884 8.785897 0.535010 1.166363 -0.737253 -0.040687 -0.008732 0.009933 0.042782 0.007414 -0.008820 -0.001549 0.024184 0.012189 -0.016262 -0.001637 0.017899 1.858856 2.538114 0.227155 0.114602 1.465692 -0.021920 1.572761 -0.000002 40 H 4.186595 19.686800 7.575591 0.114005 1.282091 0.96300456E+01 0.97032173E+02 1.816200 1.714799 -0.994844 2.401956 0.997977 3.342769 8.871115 0.530871 1.145063 -0.743893 -0.015698 -0.006160 0.033469 0.037477 0.005931 -0.005320 -0.003289 0.028614 0.027765 -0.020284 0.004254 0.016030 1.855885 1.775550 0.027679 -0.028173 1.447505 -0.152854 2.344601 0.000000 41 H 7.182977 20.585914 4.998285 0.113847 1.287390 0.94611972E+01 0.94827683E+02 1.811903 1.691114 -0.998982 2.397115 0.997983 3.340696 8.817095 0.539121 1.133525 -0.746428 0.036262 0.006309 -0.010808 0.038360 0.005395 -0.005489 -0.005194 0.028936 0.027143 -0.020569 0.003990 0.016579 1.896441 2.593083 0.222170 0.088265 1.417377 0.001606 1.678863 0.000003 42 H 5.677809 20.470285 3.211070 0.114412 1.349144 0.10116056E+02 0.10353534E+03 1.906507 1.778137 -1.023208 2.388646 0.997749 3.412481 9.226877 0.510597 1.172061 -0.737116 0.015684 0.007884 -0.038062 0.041915 0.004998 -0.010204 -0.006384 0.024233 0.016934 -0.016949 -0.002711 0.019660 1.974968 1.799949 0.068824 -0.090401 1.469768 -0.144365 2.655185 0.000004 43 H 6.126365 18.436813 8.437510 0.115399 1.270432 0.93114524E+01 0.93031503E+02 1.803982 1.683904 -0.998742 2.401230 0.997980 3.317407 8.765185 0.536840 1.141954 -0.744437 -0.025524 -0.029361 0.000139 0.038904 0.011148 0.006705 -0.011134 -0.007895 -0.012941 -0.019515 0.003665 0.015850 1.882667 2.217919 0.473524 0.312530 1.841710 0.006838 1.588372 0.000001 44 H 7.800989 18.239447 10.064171 0.113020 1.291488 0.96869381E+01 0.98327950E+02 1.857912 1.742409 -1.095383 2.346918 0.997597 3.483188 9.458535 0.513417 1.175290 -0.734714 -0.005008 -0.032591 0.020100 0.038617 0.011112 0.003777 -0.009907 -0.010078 -0.025455 -0.017388 -0.000714 0.018102 1.950134 1.658320 -0.014261 0.241570 2.020353 -0.575164 2.171728 0.000001 45 H 9.497549 21.670432 8.724816 0.114105 1.290670 0.99093384E+01 0.10151878E+03 1.889399 1.788145 -1.059350 2.371691 0.997205 3.508066 9.682171 0.494097 1.210019 -0.726791 0.026712 0.029397 -0.001871 0.039765 0.011525 0.004802 -0.011196 -0.013818 -0.006259 -0.018681 0.000945 0.017737 1.990685 2.334999 0.425474 0.249643 1.913265 0.073204 1.723791 0.000001 46 H 7.824919 21.865805 7.102381 0.114997 1.263029 0.94003171E+01 0.94028981E+02 1.790459 1.687899 -0.973779 2.412179 0.998128 3.299511 8.688633 0.538772 1.136532 -0.746224 0.002643 0.031189 -0.022319 0.038443 0.010345 0.008007 -0.010892 -0.007565 -0.019006 -0.020177 0.004719 0.015458 1.829241 1.592630 -0.016096 0.228190 1.939231 -0.419465 1.955862 0.000002 47 H 17.254644 20.300829 5.788377 0.119293 1.183881 0.84927092E+01 0.83314072E+02 1.749031 1.627282 -0.920000 2.439626 0.998803 3.301033 8.776992 0.533978 1.169259 -0.736563 0.039798 0.009187 0.009512 0.041938 0.007009 0.009000 0.001435 0.024132 0.012330 -0.016062 -0.001816 0.017877 1.857377 2.535012 0.226591 -0.114539 1.464995 0.021916 1.572123 -0.000002 48 H 15.749476 20.185200 7.575591 0.113948 1.288806 0.96897659E+01 0.97780456E+02 1.822001 1.719635 -0.996950 2.399779 0.997953 3.350152 8.896048 0.530367 1.144433 -0.744030 0.015654 0.006172 0.033513 0.037500 0.006074 0.005360 0.003426 0.028871 0.027304 -0.020398 0.004215 0.016183 1.861995 1.780641 0.027855 0.028714 1.451112 0.153891 2.354231 0.000000 49 H 12.753093 19.286087 4.998285 0.116145 1.282275 0.94208209E+01 0.94377579E+02 1.812717 1.692024 -1.019601 2.390560 0.997823 3.329504 8.802333 0.536501 1.139609 -0.744992 -0.035320 -0.007066 -0.010236 0.037446 0.005119 0.005595 0.004869 0.028387 0.026377 -0.020019 0.003678 0.016341 1.897247 2.593727 0.222129 -0.088546 1.418031 -0.001642 1.679982 0.000003 50 H 14.258261 19.401715 3.211070 0.115319 1.355826 0.10177660E+02 0.10435578E+03 1.915685 1.785820 -1.043861 2.380046 0.997545 3.416947 9.256556 0.508369 1.175056 -0.736422 -0.015403 -0.007689 -0.037355 0.041132 0.004953 0.010416 0.006521 0.024134 0.017067 -0.016967 -0.002897 0.019864 1.984932 1.808136 0.069357 0.091217 1.475442 0.145636 2.671220 0.000004 51 H 13.809705 21.435188 8.437510 0.114681 1.274593 0.93479560E+01 0.93486816E+02 1.807979 1.687259 -1.000079 2.400448 0.998034 3.321843 8.780917 0.536283 1.142031 -0.744431 0.025598 0.029381 0.000236 0.038969 0.011188 -0.006738 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16.446500 9.495361 15.663759 0.000001 171 C 20.894936 7.804944 9.461672 -0.153181 38.545706 0.44757689E+03 0.10617706E+05 9.973329 7.061547 0.125328 2.003666 0.999735 30.106758 87.437424 0.617988 0.417795 -1.061479 -0.005454 -0.017381 -0.032839 0.037554 -0.009515 0.020230 -0.013285 0.029847 -0.014995 -0.023405 -0.010812 0.034217 13.685322 8.910019 -1.451635 2.015109 17.157077 8.946269 14.988871 0.000001 172 C 19.936016 8.805732 9.547019 0.079066 38.261851 0.45333372E+03 0.10768302E+05 10.185631 7.233796 -0.367721 1.889567 0.998830 27.487208 79.389666 0.595705 0.432858 -1.054113 0.005814 0.020756 0.002269 0.021674 0.022052 -0.012914 0.019621 -0.038053 0.033824 -0.042477 0.009313 0.033163 14.693978 9.497557 -1.736411 1.396914 18.415097 9.031097 16.169279 -0.000000 173 C 18.859472 8.813706 8.668200 -0.137581 37.362010 0.45206613E+03 0.10776606E+05 9.900709 7.160524 -0.058663 1.950285 0.999391 30.124080 88.385554 0.604098 0.425323 -1.054239 0.004650 -0.014853 -0.024571 0.029085 -0.020218 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-0.706457 43.339757 0.65760680E+03 0.16643888E+05 9.931529 7.946042 0.277995 2.091985 0.998025 30.493417 82.550079 0.672126 0.360053 -1.136867 0.023386 0.036436 -0.110003 0.118217 -0.010831 0.008436 -0.012707 0.055797 0.027098 -0.037139 0.006122 0.031018 13.224193 6.057178 -0.125343 -0.086316 10.689751 4.434770 22.925650 -0.000004 188 O 28.618179 28.638065 19.929339 -1.161515 66.729194 0.15239769E+04 0.47508170E+05 13.076767 12.016692 -0.274146 1.813170 0.998350 40.802892 121.898417 0.552960 0.355323 -1.142608 -0.048897 -0.044426 -0.098939 0.118969 -0.003634 0.054842 0.051722 0.012908 0.101621 -0.073735 -0.013339 0.087073 16.303387 13.721918 -2.786751 0.229151 13.281800 0.339683 21.906442 -0.000006 189 O 1.842122 19.951949 3.567246 -0.557560 39.746949 0.53538983E+03 0.12861248E+05 9.400714 7.201433 0.092710 2.095305 0.997295 27.006688 71.039024 0.701931 0.363244 -1.135280 0.061390 0.008157 -0.002774 0.061992 0.000059 -0.021954 -0.003363 -0.108612 -0.156538 -0.065265 -0.015219 0.080485 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0.12832912E+05 9.391889 7.195092 0.091676 2.095208 0.997419 26.984088 70.958447 0.702262 0.363239 -1.135308 0.007285 -0.062229 -0.002516 0.062705 0.000249 -0.002238 0.021770 0.109181 -0.159687 -0.065798 -0.015444 0.081242 12.562404 6.888436 -0.104131 0.059427 21.180953 -4.582901 9.617822 -0.000003 196 O 19.997830 16.423277 2.024664 -0.706849 43.328686 0.65747958E+03 0.16639245E+05 9.927638 7.943687 0.279524 2.092169 0.998041 30.495284 82.541589 0.672452 0.359909 -1.137023 0.023945 0.036332 0.109898 0.118199 -0.010309 -0.007951 0.013063 0.056795 0.027824 -0.037754 0.006958 0.030796 13.217569 6.054820 -0.125435 0.086530 10.686400 -4.432135 22.911487 -0.000004 197 O 18.650161 18.670064 1.196124 -1.162265 66.749029 0.15245413E+04 0.47529063E+05 13.077061 12.016949 -0.271198 1.813941 0.998356 40.817726 121.937715 0.553102 0.355206 -1.142728 -0.049171 -0.045120 0.099728 0.119997 -0.004163 -0.054547 -0.051888 0.012503 0.104631 -0.074020 -0.013262 0.087282 16.303877 13.722682 -2.786933 -0.228559 13.280800 -0.341183 21.908149 -0.000006 198 O 19.920055 1.842087 3.567246 -0.554611 39.616123 0.53323742E+03 0.12796224E+05 9.380569 7.187255 0.095729 2.096913 0.997391 26.954964 70.858417 0.702600 0.363276 -1.135293 -0.008206 0.063281 -0.002821 0.063873 -0.000013 0.003043 -0.021702 0.109142 -0.162655 -0.066382 -0.015369 0.081751 12.545383 6.880573 -0.103903 -0.059500 21.152067 4.573395 9.603510 -0.000003 199 O 19.874205 3.512723 2.024664 -0.706457 43.339762 0.65760689E+03 0.16643891E+05 9.931530 7.946043 0.277995 2.091985 0.998025 30.493417 82.550083 0.672126 0.360053 -1.136867 -0.023386 -0.036436 0.110003 0.118217 -0.010831 0.008436 -0.012707 0.055797 0.027098 -0.037140 0.006122 0.031018 13.224195 6.057179 -0.125343 -0.086316 10.689752 4.434771 22.925654 -0.000004 200 O 1.285874 1.265936 1.196124 -1.161515 66.729200 0.15239771E+04 0.47508178E+05 13.076769 12.016694 -0.274146 1.813170 0.998350 40.802892 121.898423 0.552960 0.355323 -1.142608 0.048897 0.044426 0.098939 0.118969 -0.003634 0.054842 0.051722 0.012908 0.101621 -0.073735 -0.013339 0.087073 16.303389 13.721921 -2.786751 0.229152 13.281801 0.339683 21.906445 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000157 The total net atomic charge of the unit cell is -0.000005 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= 1630824 The rms potential error without charges in kcal/mol is= 2.61483 The rms potential error with partial charges in kcal/mol is= 0.62937 The RRMSE value at monopole order= 0.24069 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63159 The RRMSE value at monopole order with cloud penetration is= 0.24154 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25223 The RRMSE value at dipole order= 0.09646 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24543 The RRMSE value at dipole order with cloud penetration= 0.09386 ****************************************************** 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.