648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.681700 0.000000 0.000000 }, { 0.000000 27.123000 0.000000 }, { 0.000000 0.000000 45.995000 }] Zn 11.757232 25.815671 42.758792 0.444485 Zn 8.833726 26.220347 4.309732 0.455219 Zn 11.547765 20.366661 8.693975 0.462828 Zn 1.924468 14.868829 19.761292 0.444484 Zn 4.847974 14.464153 27.307232 0.455219 Zn 2.133935 20.317839 31.691475 0.462828 Zn 4.916382 1.307329 26.233708 0.444485 Zn 1.992876 0.902653 18.687769 0.455219 Zn 4.706915 6.756339 14.303525 0.462829 Zn 8.765318 12.254171 3.236208 0.444484 Zn 11.688824 12.658847 41.685268 0.455220 Zn 8.974785 6.805161 37.301025 0.462828 Zn 1.924468 1.307329 3.236208 0.444484 Zn 4.847974 0.902653 41.685268 0.455220 Zn 2.133935 6.756339 37.301025 0.462828 Zn 11.757232 12.254171 26.233708 0.444485 Zn 8.833726 12.658847 18.687769 0.455219 Zn 11.547765 6.805161 14.303525 0.462829 Zn 8.765318 25.815671 19.761292 0.444484 Zn 11.688824 26.220347 27.307232 0.455219 Zn 8.974785 20.366661 31.691475 0.462828 Zn 4.916382 14.868829 42.758792 0.444485 Zn 1.992876 14.464153 4.309732 0.455219 Zn 4.706915 20.317839 8.693975 0.462828 H 11.037027 21.874700 6.167930 0.095366 H 12.183554 22.834854 4.410920 0.129569 H 0.737444 20.930819 7.970934 0.086428 H 1.972901 21.880124 6.255320 0.124376 H 6.439976 25.373567 5.845965 0.094499 H 4.287845 24.576150 5.524000 0.130585 H 7.155529 25.246088 1.973186 0.090705 H 4.999293 24.502918 1.545432 0.133372 H 0.733339 26.301173 44.118404 0.085519 H 1.937329 25.587838 -0.036796 0.132633 H 11.225835 24.310345 45.300476 0.089439 H 12.353207 23.499367 1.177472 0.134731 H 12.684304 25.023680 40.006451 0.097693 H 12.996247 23.144056 38.709392 0.134684 H 11.740267 22.810443 43.134111 0.095215 H 12.097359 20.868436 41.938241 0.131887 H 12.069996 15.489945 42.586771 0.093336 H 12.424352 17.605539 41.722065 0.128975 H 12.535174 13.851716 39.040556 0.096337 H 12.926470 15.907640 38.070061 0.135018 H 1.183467 18.107315 33.442965 0.101520 H 0.383088 17.789976 35.600130 0.133267 H 0.591049 21.991328 33.686738 0.096432 H 13.480579 21.785194 35.853103 0.132767 H 2.644673 18.809801 29.165430 0.095365 H 1.498146 17.849646 27.408421 0.129569 H 12.944256 19.753681 30.968434 0.086428 H 11.708799 18.804376 29.252820 0.124377 H 7.241724 15.310934 28.843464 0.094499 H 9.393855 16.108350 28.521500 0.130585 H 6.526171 15.438412 24.970686 0.090705 H 8.682407 16.181582 24.542932 0.133372 H 12.948361 14.383327 21.120904 0.085521 H 11.744371 15.096662 22.960704 0.132634 H 2.455865 16.374155 22.302976 0.089440 H 1.328493 17.185133 24.174972 0.134730 H 0.997396 15.660820 17.008951 0.097691 H 0.685453 17.540444 15.711892 0.134684 H 1.941433 17.874057 20.136611 0.095213 H 1.584341 19.816064 18.940741 0.131887 H 1.611704 25.194555 19.589271 0.093336 H 1.257348 23.078961 18.724565 0.128975 H 1.146526 26.832784 16.043056 0.096338 H 0.755230 24.776861 15.072561 0.135019 H 12.498233 22.577185 10.445465 0.101522 H 13.298612 22.894524 12.602630 0.133269 H 13.090651 18.693172 10.689238 0.096432 H 0.201121 18.899306 12.855602 0.132767 H 4.196177 5.248301 16.829571 0.095365 H 5.342704 4.288146 18.586580 0.129568 H 7.578294 6.192181 15.026566 0.086428 H 8.813751 5.242876 16.742180 0.124376 H 13.280826 1.749434 17.151536 0.094499 H 11.128695 2.546850 17.473501 0.130586 H 0.314679 1.876912 21.024315 0.090705 H 11.840143 2.620082 21.452068 0.133372 H 7.574189 0.821827 24.874096 0.085520 H 8.778179 1.535162 23.034296 0.132633 H 4.384985 2.812655 23.692024 0.089439 H 5.512357 3.623633 21.820028 0.134730 H 5.843454 2.099320 28.986049 0.097691 H 6.155397 3.978944 30.283108 0.134683 H 4.899417 4.312557 25.858389 0.095215 H 5.256509 6.254564 27.054259 0.131888 H 5.229146 11.633055 26.405730 0.093336 H 5.583502 9.517461 27.270435 0.128975 H 5.694324 13.271284 29.951944 0.096337 H 6.085620 11.215361 30.922439 0.135018 H 8.024317 9.015685 35.549536 0.101522 H 7.223938 9.333024 33.392370 0.133268 H 7.431899 5.131672 35.305762 0.096432 H 6.639729 5.337806 33.139398 0.132767 H 9.485523 8.313199 39.827070 0.095365 H 8.338996 9.273354 41.584080 0.129569 H 6.103406 7.369319 38.024067 0.086427 H 4.867949 8.318624 39.739680 0.124377 H 0.400874 11.812067 40.149036 0.094498 H 2.553005 11.014650 40.471000 0.130585 H 13.367021 11.684588 44.021815 0.090705 H 1.841557 10.941418 44.449568 0.133372 H 6.107511 12.739673 1.876596 0.085521 H 4.903521 12.026338 0.036796 0.132634 H 9.296715 10.748845 0.694525 0.089440 H 8.169343 9.937867 44.817528 0.134730 H 7.838246 11.462180 5.988549 0.097690 H 7.526303 9.582556 7.285608 0.134685 H 8.782283 9.248943 2.860889 0.095214 H 8.425191 7.306936 4.056759 0.131887 H 8.452554 1.928445 3.408229 0.093336 H 8.098198 4.044039 4.272935 0.128975 H 7.987376 0.290216 6.954444 0.096338 H 7.596080 2.346140 7.924938 0.135020 H 5.657383 4.545815 12.552036 0.101521 H 6.457762 4.228476 10.394870 0.133269 H 6.249801 8.429828 12.308262 0.096432 H 7.041971 8.223694 10.141898 0.132768 H 2.644673 5.248301 39.827070 0.095365 H 1.498146 4.288146 41.584080 0.129569 H 12.944256 6.192181 38.024067 0.086427 H 11.708799 5.242876 39.739680 0.124377 H 7.241724 1.749434 40.149036 0.094498 H 9.393855 2.546850 40.471000 0.130585 H 6.526171 1.876912 44.021815 0.090705 H 8.682407 2.620082 44.449568 0.133372 H 12.948361 0.821827 1.876596 0.085521 H 11.744371 1.535162 0.036796 0.132634 H 2.455865 2.812655 0.694525 0.089440 H 1.328493 3.623633 44.817528 0.134730 H 0.997396 2.099320 5.988549 0.097690 H 0.685453 3.978944 7.285608 0.134685 H 1.941433 4.312557 2.860889 0.095214 H 1.584341 6.254564 4.056759 0.131887 H 1.611704 11.633055 3.408229 0.093336 H 1.257348 9.517461 4.272935 0.128975 H 1.146526 13.271284 6.954444 0.096338 H 0.755230 11.215361 7.924938 0.135020 H 12.498233 9.015685 12.552036 0.101521 H 13.298612 9.333024 10.394870 0.133269 H 13.090651 5.131672 12.308262 0.096432 H 0.201121 5.337806 10.141898 0.132768 H 11.037027 8.313199 16.829571 0.095365 H 12.183554 9.273354 18.586580 0.129568 H 0.737444 7.369319 15.026566 0.086428 H 1.972901 8.318624 16.742180 0.124376 H 6.439976 11.812067 17.151536 0.094499 H 4.287845 11.014650 17.473501 0.130586 H 7.155529 11.684588 21.024315 0.090705 H 4.999293 10.941418 21.452068 0.133372 H 0.733339 12.739673 24.874096 0.085519 H 1.937329 12.026338 23.034296 0.132633 H 11.225835 10.748845 23.692024 0.089439 H 12.353207 9.937867 21.820028 0.134730 H 12.684304 11.462180 28.986049 0.097691 H 12.996247 9.582556 30.283108 0.134683 H 11.740267 9.248943 25.858389 0.095215 H 12.097359 7.306936 27.054259 0.131887 H 12.069996 1.928445 26.405730 0.093336 H 12.424352 4.044039 27.270435 0.128975 H 12.535174 0.290216 29.951944 0.096337 H 12.926470 2.346140 30.922439 0.135018 H 1.183467 4.545815 35.549536 0.101522 H 0.383088 4.228476 33.392370 0.133267 H 0.591049 8.429828 35.305762 0.096432 H 13.480579 8.223694 33.139398 0.132767 H 9.485523 21.874700 29.165430 0.095365 H 8.338996 22.834854 27.408421 0.129569 H 6.103406 20.930819 30.968434 0.086428 H 4.867949 21.880124 29.252820 0.124377 H 0.400874 25.373567 28.843464 0.094499 H 2.553005 24.576150 28.521500 0.130585 H 13.367021 25.246088 24.970686 0.090705 H 1.841557 24.502918 24.542932 0.133372 H 6.107511 26.301173 21.120904 0.085521 H 4.903521 25.587838 22.960704 0.132634 H 9.296715 24.310345 22.302976 0.089440 H 8.169343 23.499367 24.174972 0.134730 H 7.838246 25.023680 17.008951 0.097691 H 7.526303 23.144056 15.711892 0.134684 H 8.782283 22.810443 20.136611 0.095213 H 8.425191 20.868436 18.940741 0.131887 H 8.452554 15.489945 19.589271 0.093336 H 8.098198 17.605539 18.724565 0.128975 H 7.987376 13.851716 16.043056 0.096338 H 7.596080 15.907640 15.072561 0.135019 H 5.657383 18.107315 10.445465 0.101522 H 6.457762 17.789976 12.602630 0.133269 H 6.249801 21.991328 10.689238 0.096432 H 7.041971 21.785194 12.855602 0.132767 H 4.196177 18.809801 6.167930 0.095366 H 5.342704 17.849646 4.410920 0.129569 H 7.578294 19.753681 7.970934 0.086428 H 8.813751 18.804376 6.255320 0.124376 H 13.280826 15.310934 5.845965 0.094499 H 11.128695 16.108350 5.524000 0.130585 H 0.314679 15.438412 1.973186 0.090705 H 11.840143 16.181582 1.545432 0.133372 H 7.574189 14.383327 44.118404 0.085519 H 8.778179 15.096662 -0.036796 0.132633 H 4.384985 16.374155 45.300476 0.089439 H 5.512357 17.185133 1.177472 0.134731 H 5.843454 15.660820 40.006451 0.097693 H 6.155397 17.540444 38.709392 0.134684 H 4.899417 17.874057 43.134111 0.095215 H 5.256509 19.816064 41.938241 0.131887 H 5.229146 25.194555 42.586771 0.093336 H 5.583502 23.078961 41.722065 0.128975 H 5.694324 26.832784 39.040556 0.096337 H 6.085620 24.776861 38.070061 0.135018 H 8.024317 22.577185 33.442965 0.101520 H 7.223938 22.894524 35.600130 0.133267 H 7.431899 18.693172 33.686738 0.096432 H 6.639729 18.899306 35.853103 0.132767 C 11.986537 21.871445 6.180808 0.098154 C 12.662413 22.445910 5.132122 -0.141386 C 0.281843 21.321119 7.234094 0.092339 C 1.023391 21.883379 6.217604 -0.138161 C 0.368038 22.453233 5.135802 0.064351 C 1.126004 23.078418 4.032382 0.380539 C 6.140347 25.190486 4.961481 0.088856 C 4.857004 24.720173 4.776581 -0.133763 C 6.554902 25.124306 2.699447 0.095052 C 5.277032 24.670267 2.438195 -0.147005 C 4.405507 24.460335 3.490561 0.065178 C 3.014079 24.020129 3.260126 0.376894 C 0.314679 25.723182 44.744856 0.086784 C 1.039809 25.300334 45.834477 -0.145574 C 12.134300 24.556893 45.432941 0.078281 C 12.796494 24.072476 0.559759 -0.144844 C 0.433710 24.441078 0.759837 0.067486 C 1.172522 23.987852 1.972726 0.365964 C 12.546119 24.167407 40.393729 0.099652 C 12.747240 23.052109 39.619633 -0.143082 C 12.004324 22.872012 42.222490 0.084793 C 12.210917 21.711690 41.515547 -0.155142 C 12.585796 21.785736 40.178472 0.054907 C 12.800599 20.572795 39.368960 0.371286 C 12.227335 15.586232 41.653992 0.099102 C 12.440770 16.848536 41.149427 -0.147856 C 12.502337 14.629333 39.582377 0.096957 C 12.733558 15.846613 38.999161 -0.144199 C 12.682936 16.996357 39.785675 0.050232 C 12.848484 18.335148 39.183141 0.377843 C 0.912569 18.862148 33.950749 0.093348 C 0.437814 18.663879 35.234930 -0.149206 C 0.570527 21.131801 34.093334 0.102248 C 0.093036 21.017070 35.379814 -0.149541 C 0.045150 19.768327 35.975909 0.052768 C 13.315030 19.619965 37.391175 0.380161 C 1.695163 18.813055 29.178308 0.098155 C 1.019287 18.238590 28.129622 -0.141384 C 13.399857 19.363381 30.231594 0.092340 C 12.658309 18.801121 29.215104 -0.138161 C 13.313662 18.231267 28.133302 0.064353 C 12.555696 17.606082 27.029882 0.380539 C 7.541353 15.494014 27.958981 0.088856 C 8.824696 15.964327 27.774081 -0.133764 C 7.126798 15.560194 25.696947 0.095053 C 8.404668 16.014233 25.435695 -0.147003 C 9.276193 16.224165 26.488061 0.065177 C 10.667621 16.664371 26.257626 0.376894 C 13.367021 14.961318 21.747356 0.086785 C 12.641891 15.384166 22.836977 -0.145573 C 1.547400 16.127607 22.435441 0.078282 C 0.885206 16.612024 23.557259 -0.144844 C 13.247990 16.243422 23.757337 0.067485 C 12.509178 16.696648 24.970226 0.365965 C 1.135581 16.517093 17.396229 0.099651 C 0.934460 17.632391 16.622133 -0.143081 C 1.677376 17.812488 19.224990 0.084791 C 1.470783 18.972810 18.518047 -0.155143 C 1.095904 18.898764 17.180972 0.054909 C 0.881101 20.111705 16.371460 0.371286 C 1.454365 25.098268 18.656492 0.099100 C 1.240930 23.835964 18.151927 -0.147858 C 1.179363 26.055167 16.584877 0.096958 C 0.948142 24.837887 16.001660 -0.144199 C 0.998764 23.688143 16.788175 0.050233 C 0.833216 22.349352 16.185641 0.377843 C 12.769131 21.822352 10.953249 0.093348 C 13.243886 22.020621 12.237430 -0.149206 C 13.111173 19.552699 11.095834 0.102249 C 13.588664 19.667430 12.382314 -0.149542 C 13.636550 20.916173 12.978409 0.052766 C 0.366670 21.064535 14.393675 0.380163 C 5.145687 5.251555 16.816692 0.098155 C 5.821563 4.677090 17.865378 -0.141386 C 7.122693 5.801881 15.763406 0.092340 C 7.864241 5.239621 16.779896 -0.138161 C 7.208888 4.669767 17.861698 0.064350 C 7.966854 4.044582 18.965118 0.380539 C 12.981197 1.932514 18.036019 0.088857 C 11.697853 2.402827 18.220919 -0.133763 C 13.395752 1.998694 20.298053 0.095052 C 12.117882 2.452733 20.559305 -0.147005 C 11.246357 2.662665 19.506939 0.065178 C 9.854929 3.102871 19.737374 0.376894 C 7.155529 1.399818 24.247644 0.086783 C 7.880659 1.822666 23.158023 -0.145574 C 5.293450 2.566107 23.559559 0.078281 C 5.955644 3.050524 22.437741 -0.144844 C 7.274560 2.681922 22.237663 0.067486 C 8.013372 3.135148 21.024774 0.365963 C 5.705269 2.955593 28.598771 0.099651 C 5.906390 4.070891 29.372867 -0.143081 C 5.163474 4.250988 26.770010 0.084792 C 5.370067 5.411310 27.476953 -0.155142 C 5.744946 5.337264 28.814028 0.054908 C 5.959749 6.550205 29.623540 0.371285 C 5.386485 11.536768 27.338508 0.099101 C 5.599920 10.274464 27.843073 -0.147857 C 5.661487 12.493667 29.410123 0.096957 C 5.892708 11.276387 29.993340 -0.144199 C 5.842086 10.126643 29.206825 0.050232 C 6.007634 8.787852 29.809360 0.377843 C 7.753419 8.260852 35.041751 0.093348 C 7.278664 8.459121 33.757570 -0.149205 C 7.411377 5.991199 34.899166 0.102249 C 6.933886 6.105930 33.612686 -0.149541 C 6.886000 7.354673 33.016591 0.052768 C 6.474180 7.503035 31.601325 0.380162 C 8.536013 8.309945 39.814192 0.098154 C 7.860137 8.884410 40.862878 -0.141384 C 6.559007 7.759619 38.760906 0.092338 C 5.817459 8.321879 39.777396 -0.138162 C 6.472812 8.891733 40.859198 0.064354 C 5.714846 9.516918 41.962618 0.380538 C 0.700503 11.628986 41.033519 0.088855 C 1.983846 11.158673 41.218419 -0.133765 C 0.285948 11.562806 43.295553 0.095054 C 1.563818 11.108767 43.556805 -0.147003 C 2.435343 10.898835 42.504439 0.065178 C 3.826771 10.458629 42.734874 0.376894 C 6.526171 12.161682 1.250144 0.086784 C 5.801041 11.738834 0.160523 -0.145573 C 8.388250 10.995393 0.562059 0.078281 C 7.726056 10.510976 45.435241 -0.144844 C 6.407140 10.879578 45.235163 0.067486 C 5.668328 10.426352 44.022274 0.365965 C 7.976431 10.605907 5.601271 0.099652 C 7.775310 9.490609 6.375367 -0.143081 C 8.518226 9.310512 3.772510 0.084791 C 8.311633 8.150190 4.479453 -0.155143 C 7.936754 8.224236 5.816528 0.054908 C 7.721951 7.011296 6.626040 0.371287 C 8.295215 2.024732 4.341008 0.099100 C 8.081780 3.287036 4.845573 -0.147858 C 8.020213 1.067833 6.412623 0.096958 C 7.788992 2.285113 6.995840 -0.144199 C 7.839614 3.434857 6.209325 0.050233 C 7.674066 4.773648 6.811860 0.377843 C 5.928281 5.300648 12.044251 0.093348 C 6.403036 5.102379 10.760070 -0.149206 C 6.270323 7.570301 11.901666 0.102249 C 6.747814 7.455570 10.615186 -0.149541 C 6.795700 6.206827 10.019091 0.052766 C 7.207520 6.058465 8.603825 0.380163 C 1.695163 5.251555 39.814192 0.098154 C 1.019287 4.677090 40.862878 -0.141384 C 13.399857 5.801881 38.760906 0.092338 C 12.658309 5.239621 39.777396 -0.138162 C 13.313662 4.669767 40.859198 0.064354 C 12.555696 4.044582 41.962618 0.380538 C 7.541353 1.932514 41.033519 0.088855 C 8.824696 2.402827 41.218419 -0.133765 C 7.126798 1.998694 43.295553 0.095054 C 8.404668 2.452733 43.556805 -0.147003 C 9.276193 2.662665 42.504439 0.065178 C 10.667621 3.102871 42.734874 0.376894 C 13.367021 1.399818 1.250144 0.086784 C 12.641891 1.822666 0.160523 -0.145573 C 1.547400 2.566107 0.562059 0.078281 C 0.885206 3.050524 45.435241 -0.144844 C 13.247990 2.681922 45.235163 0.067486 C 12.509178 3.135148 44.022274 0.365965 C 1.135581 2.955593 5.601271 0.099652 C 0.934460 4.070891 6.375367 -0.143081 C 1.677376 4.250988 3.772510 0.084791 C 1.470783 5.411310 4.479453 -0.155143 C 1.095904 5.337264 5.816528 0.054908 C 0.881101 6.550205 6.626040 0.371287 C 1.454365 11.536768 4.341008 0.099100 C 1.240930 10.274464 4.845573 -0.147858 C 1.179363 12.493667 6.412623 0.096958 C 0.948142 11.276387 6.995840 -0.144199 C 0.998764 10.126643 6.209325 0.050233 C 0.833216 8.787852 6.811860 0.377843 C 12.769131 8.260852 12.044251 0.093348 C 13.243886 8.459121 10.760070 -0.149206 C 13.111173 5.991199 11.901666 0.102249 C 13.588664 6.105930 10.615186 -0.149541 C 13.636550 7.354673 10.019091 0.052766 C 0.366670 7.503035 8.603825 0.380164 C 11.986537 8.309945 16.816692 0.098155 C 12.662413 8.884410 17.865378 -0.141386 C 0.281843 7.759619 15.763406 0.092340 C 1.023391 8.321879 16.779896 -0.138161 C 0.368038 8.891733 17.861698 0.064350 C 1.126004 9.516918 18.965118 0.380539 C 6.140347 11.628986 18.036019 0.088857 C 4.857004 11.158673 18.220919 -0.133763 C 6.554902 11.562806 20.298053 0.095052 C 5.277032 11.108767 20.559305 -0.147005 C 4.405507 10.898835 19.506939 0.065178 C 3.014079 10.458629 19.737374 0.376894 C 0.314679 12.161682 24.247644 0.086783 C 1.039809 11.738834 23.158023 -0.145574 C 12.134300 10.995393 23.559559 0.078281 C 12.796494 10.510976 22.437741 -0.144844 C 0.433710 10.879578 22.237663 0.067486 C 1.172522 10.426352 21.024774 0.365963 C 12.546119 10.605907 28.598771 0.099651 C 12.747240 9.490609 29.372867 -0.143081 C 12.004324 9.310512 26.770010 0.084792 C 12.210917 8.150190 27.476953 -0.155142 C 12.585796 8.224236 28.814028 0.054908 C 12.800599 7.011296 29.623540 0.371285 C 12.227335 2.024732 27.338508 0.099101 C 12.440770 3.287036 27.843073 -0.147857 C 12.502337 1.067833 29.410123 0.096957 C 12.733558 2.285113 29.993340 -0.144199 C 12.682936 3.434857 29.206825 0.050232 C 12.848484 4.773648 29.809360 0.377843 C 0.912569 5.300648 35.041751 0.093348 C 0.437814 5.102379 33.757570 -0.149205 C 0.570527 7.570301 34.899166 0.102249 C 0.093036 7.455570 33.612686 -0.149541 C 0.045150 6.206827 33.016591 0.052768 C 13.315030 6.058465 31.601325 0.380162 C 8.536013 21.871445 29.178308 0.098155 C 7.860137 22.445910 28.129622 -0.141384 C 6.559007 21.321119 30.231594 0.092340 C 5.817459 21.883379 29.215104 -0.138161 C 6.472812 22.453233 28.133302 0.064353 C 5.714846 23.078418 27.029882 0.380539 C 0.700503 25.190486 27.958981 0.088856 C 1.983846 24.720173 27.774081 -0.133764 C 0.285948 25.124306 25.696947 0.095053 C 1.563818 24.670267 25.435695 -0.147003 C 2.435343 24.460335 26.488061 0.065177 C 3.826771 24.020129 26.257626 0.376894 C 6.526171 25.723182 21.747356 0.086785 C 5.801041 25.300334 22.836977 -0.145573 C 8.388250 24.556893 22.435441 0.078282 C 7.726056 24.072476 23.557259 -0.144844 C 6.407140 24.441078 23.757337 0.067485 C 5.668328 23.987852 24.970226 0.365965 C 7.976431 24.167407 17.396229 0.099652 C 7.775310 23.052109 16.622133 -0.143080 C 8.518226 22.872012 19.224990 0.084791 C 8.311633 21.711690 18.518047 -0.155143 C 7.936754 21.785736 17.180972 0.054909 C 7.721951 20.572795 16.371460 0.371286 C 8.295215 15.586232 18.656492 0.099100 C 8.081780 16.848536 18.151927 -0.147858 C 8.020213 14.629333 16.584877 0.096958 C 7.788992 15.846613 16.001660 -0.144199 C 7.839614 16.996357 16.788175 0.050233 C 7.674066 18.335148 16.185641 0.377843 C 5.928281 18.862148 10.953249 0.093348 C 6.403036 18.663879 12.237430 -0.149206 C 6.270323 21.131801 11.095834 0.102249 C 6.747814 21.017070 12.382314 -0.149542 C 6.795700 19.768327 12.978409 0.052766 C 7.207520 19.619965 14.393675 0.380163 C 5.145687 18.813055 6.180808 0.098154 C 5.821563 18.238590 5.132122 -0.141386 C 7.122693 19.363381 7.234094 0.092339 C 7.864241 18.801121 6.217604 -0.138161 C 7.208888 18.231267 5.135802 0.064351 C 7.966854 17.606082 4.032382 0.380539 C 12.981197 15.494014 4.961481 0.088856 C 11.697853 15.964327 4.776581 -0.133763 C 13.395752 15.560194 2.699447 0.095052 C 12.117882 16.014233 2.438195 -0.147005 C 11.246357 16.224165 3.490561 0.065178 C 9.854929 16.664371 3.260126 0.376894 C 7.155529 14.961318 44.744856 0.086784 C 7.880659 15.384166 45.834477 -0.145574 C 5.293450 16.127607 45.432941 0.078281 C 5.955644 16.612024 0.559759 -0.144844 C 7.274560 16.243422 0.759837 0.067486 C 8.013372 16.696648 1.972726 0.365964 C 5.705269 16.517093 40.393729 0.099652 C 5.906390 17.632391 39.619633 -0.143082 C 5.163474 17.812488 42.222490 0.084793 C 5.370067 18.972810 41.515547 -0.155142 C 5.744946 18.898764 40.178472 0.054907 C 5.959749 20.111705 39.368960 0.371286 C 5.386485 25.098268 41.653992 0.099102 C 5.599920 23.835964 41.149427 -0.147857 C 5.661487 26.055167 39.582377 0.096957 C 5.892708 24.837887 38.999161 -0.144199 C 5.842086 23.688143 39.785675 0.050232 C 6.007634 22.349352 39.183141 0.377843 C 7.753419 21.822352 33.950749 0.093348 C 7.278664 22.020621 35.234930 -0.149206 C 7.411377 19.552699 34.093334 0.102248 C 6.933886 19.667430 35.379814 -0.149541 C 6.886000 20.916173 35.975909 0.052768 C 6.474180 21.064535 37.391175 0.380161 I 13.055352 0.508285 41.539004 -0.428290 I 9.245409 25.830047 43.183786 -0.473886 I 10.019519 26.540398 2.072535 -0.460631 I 9.913760 24.985708 6.245661 -0.457001 I 9.461306 21.808248 9.025139 -0.454268 I 11.376470 17.871345 8.202288 -0.466931 I 0.626348 13.053215 18.541504 -0.428269 I 4.436291 14.854453 20.186286 -0.473881 I 3.662181 14.144102 25.070035 -0.460635 I 3.767940 15.698792 29.243161 -0.457007 I 4.220394 18.876252 32.022639 -0.454252 I 2.305230 22.813155 31.199788 -0.466927 I 6.214502 26.614715 27.453496 -0.428273 I 2.404559 1.292953 25.808714 -0.473883 I 3.178669 0.582602 20.924965 -0.460635 I 3.072910 2.137292 16.751839 -0.457004 I 2.620456 5.314752 13.972361 -0.454270 I 4.535620 9.251655 14.795212 -0.466935 I 7.467198 14.069785 4.455996 -0.428281 I 11.277141 12.268547 2.811214 -0.473885 I 10.503031 12.978898 43.922465 -0.460635 I 10.608790 11.424208 39.749339 -0.457001 I 11.061244 8.246748 36.969861 -0.454250 I 9.146080 4.309845 37.792712 -0.466924 I 0.626348 26.614715 4.455996 -0.428281 I 4.436291 1.292953 2.811214 -0.473885 I 3.662181 0.582602 43.922465 -0.460634 I 3.767940 2.137292 39.749339 -0.457000 I 4.220394 5.314752 36.969861 -0.454250 I 2.305230 9.251655 37.792712 -0.466924 I 13.055352 14.069785 27.453496 -0.428274 I 9.245409 12.268547 25.808714 -0.473883 I 10.019519 12.978898 20.924965 -0.460635 I 9.913760 11.424208 16.751839 -0.457004 I 9.461306 8.246748 13.972361 -0.454270 I 11.376470 4.309845 14.795212 -0.466935 I 7.467198 0.508285 18.541504 -0.428269 I 11.277141 25.830047 20.186286 -0.473881 I 10.503031 26.540398 25.070035 -0.460635 I 10.608790 24.985708 29.243161 -0.457007 I 11.061244 21.808248 32.022639 -0.454252 I 9.146080 17.871345 31.199788 -0.466927 I 6.214502 13.053215 41.539004 -0.428290 I 2.404559 14.854453 43.183786 -0.473886 I 3.178669 14.144102 2.072535 -0.460631 I 3.072910 15.698792 6.245661 -0.457001 I 2.620456 18.876252 9.025139 -0.454268 I 4.535620 22.813155 8.202288 -0.466931 N 12.618632 21.303218 7.223975 -0.173376 N 6.977667 25.398248 3.936712 -0.171256 N 12.721245 25.356208 44.529139 -0.169875 N 2.397034 23.407691 4.271556 -0.372425 N 2.462706 24.319567 2.074375 -0.391844 N 0.459705 23.340698 2.895845 -0.386448 N 12.163031 24.092818 41.677449 -0.160318 N 12.230072 14.488293 40.884956 -0.153060 N 1.005605 20.082140 33.391910 -0.158475 N 12.644627 19.389419 39.967815 -0.392989 N 13.187791 18.388580 37.874123 -0.387565 N 13.124855 20.752892 38.084320 -0.391688 N 1.063068 19.381282 30.221475 -0.173376 N 6.704033 15.286252 26.934212 -0.171256 N 0.960455 15.328292 21.531639 -0.169872 N 11.284666 17.276809 27.269056 -0.372426 N 11.218994 16.364933 25.071875 -0.391840 N 13.221995 17.343802 25.893345 -0.386447 N 1.518669 16.591682 18.679949 -0.160320 N 1.451628 26.196207 17.887456 -0.153060 N 12.676095 20.602360 10.394410 -0.158474 N 1.037073 21.295081 16.970315 -0.392992 N 0.493909 22.295920 14.876623 -0.387565 N 0.556845 19.931608 15.086820 -0.391688 N 5.777782 5.819782 15.773525 -0.173375 N 0.136817 1.724752 19.060788 -0.171256 N 5.880395 1.766792 24.463361 -0.169875 N 9.237884 3.715309 18.725944 -0.372424 N 9.303556 2.803433 20.923126 -0.391844 N 7.300555 3.782302 20.101655 -0.386448 N 5.322181 3.030182 27.315051 -0.160319 N 5.389222 12.634707 28.107544 -0.153060 N 7.846455 7.040860 35.600590 -0.158474 N 5.803777 7.733581 29.024685 -0.392989 N 6.346941 8.734420 31.118377 -0.387565 N 6.284005 6.370108 30.908180 -0.391688 N 7.903918 7.741718 38.771025 -0.173376 N 13.544883 11.836748 42.058288 -0.171257 N 7.801305 11.794708 1.465861 -0.169872 N 4.443816 9.846191 41.723444 -0.372427 N 4.378144 10.758067 43.920625 -0.391841 N 6.381145 9.779198 43.099155 -0.386447 N 8.359519 10.531318 4.317551 -0.160319 N 8.292478 0.926793 5.110045 -0.153060 N 5.835245 6.520640 12.603090 -0.158475 N 7.877923 5.827919 6.027185 -0.392991 N 7.334759 4.827080 8.120877 -0.387565 N 7.397695 7.191392 7.910680 -0.391688 N 1.063068 5.819782 38.771025 -0.173376 N 6.704033 1.724752 42.058288 -0.171257 N 0.960455 1.766792 1.465861 -0.169872 N 11.284666 3.715309 41.723444 -0.372427 N 11.218994 2.803433 43.920625 -0.391841 N 13.221995 3.782302 43.099155 -0.386447 N 1.518669 3.030182 4.317551 -0.160319 N 1.451628 12.634707 5.110045 -0.153060 N 12.676095 7.040860 12.603090 -0.158475 N 1.037073 7.733581 6.027185 -0.392991 N 0.493909 8.734420 8.120877 -0.387565 N 0.556845 6.370108 7.910680 -0.391688 N 12.618632 7.741718 15.773525 -0.173375 N 6.977667 11.836748 19.060788 -0.171256 N 12.721245 11.794708 24.463361 -0.169875 N 2.397034 9.846191 18.725944 -0.372424 N 2.462706 10.758067 20.923126 -0.391844 N 0.459705 9.779198 20.101655 -0.386448 N 12.163031 10.531318 27.315051 -0.160319 N 12.230072 0.926793 28.107544 -0.153060 N 1.005605 6.520640 35.600590 -0.158474 N 12.644627 5.827919 29.024685 -0.392989 N 13.187791 4.827080 31.118377 -0.387565 N 13.124855 7.191392 30.908180 -0.391688 N 7.903918 21.303218 30.221475 -0.173376 N 13.544883 25.398248 26.934212 -0.171256 N 7.801305 25.356208 21.531639 -0.169872 N 4.443816 23.407691 27.269056 -0.372426 N 4.378144 24.319567 25.071875 -0.391840 N 6.381145 23.340698 25.893345 -0.386447 N 8.359519 24.092818 18.679949 -0.160320 N 8.292478 14.488293 17.887456 -0.153060 N 5.835245 20.082140 10.394410 -0.158474 N 7.877923 19.389419 16.970315 -0.392992 N 7.334759 18.388580 14.876623 -0.387565 N 7.397695 20.752892 15.086820 -0.391688 N 5.777782 19.381282 7.223975 -0.173376 N 0.136817 15.286252 3.936712 -0.171256 N 5.880395 15.328292 44.529139 -0.169875 N 9.237884 17.276809 4.271556 -0.372425 N 9.303556 16.364933 2.074375 -0.391844 N 7.300555 17.343802 2.895845 -0.386448 N 5.322181 16.591682 41.677449 -0.160318 N 5.389222 26.196207 40.884956 -0.153060 N 7.846455 20.602360 33.391910 -0.158475 N 5.803777 21.295081 39.967815 -0.392989 N 6.346941 22.295920 37.874123 -0.387565 N 6.284005 19.931608 38.084320 -0.391688 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 Zn 11.757232 25.815671 42.758792 0.444485 133.182478 0.33512654E+04 0.12407115E+06 21.311531 18.898761 0.325884 1.851296 0.998683 60.422698 181.253312 0.413957 0.399659 -1.137670 -0.011636 0.014158 0.012352 0.022100 -0.000670 -0.010165 0.013706 -0.025884 0.028369 -0.021609 -0.002462 0.024071 24.252202 21.864722 -2.480903 2.833193 26.242881 4.003065 24.649003 -0.000000 2 Zn 8.833726 26.220347 4.309732 0.455219 139.825369 0.32522287E+04 0.11953318E+06 22.039117 18.637887 0.322395 1.854880 0.998360 59.917173 179.223166 0.416059 0.400538 -1.136777 0.011232 -0.001351 -0.016628 0.020111 -0.001365 -0.011926 -0.006489 -0.017205 0.033494 -0.019531 0.001545 0.017987 26.372635 32.248798 -0.005182 -0.321065 27.105254 2.478596 19.763854 -0.000001 3 Zn 11.547765 20.366661 8.693975 0.462828 137.946337 0.32550534E+04 0.11958771E+06 21.770918 18.607755 0.308720 1.853009 0.998531 59.603523 177.882354 0.417943 0.398897 -1.138660 0.003000 -0.007991 -0.010529 0.013554 -0.021283 0.032147 0.000556 0.012049 -0.015074 -0.037424 -0.003459 0.040883 26.048114 24.742010 2.782432 0.982397 19.948112 -1.532243 33.454221 -0.000003 4 Zn 1.924468 14.868829 19.761292 0.444484 133.182713 0.33512744E+04 0.12407156E+06 21.311548 18.898781 0.325886 1.851296 0.998683 60.422779 181.253576 0.413957 0.399658 -1.137670 0.011637 -0.014156 0.012351 0.022099 -0.000671 0.010162 -0.013705 -0.025884 0.028376 -0.021606 -0.002463 0.024070 24.252215 21.864737 -2.480902 -2.833188 26.242915 -4.003073 24.648994 0.000000 5 Zn 4.847974 14.464153 27.307232 0.455219 139.825303 0.32522269E+04 0.11953310E+06 22.039115 18.637886 0.322391 1.854879 0.998360 59.917154 179.223126 0.416059 0.400538 -1.136777 -0.011233 0.001352 -0.016625 0.020110 -0.001366 0.011924 0.006490 -0.017205 0.033493 -0.019530 0.001545 0.017985 26.372629 32.248788 -0.005182 0.321077 27.105242 -2.478592 19.763858 0.000002 6 Zn 2.133935 20.317839 31.691475 0.462828 137.946660 0.32550638E+04 0.11958820E+06 21.770952 18.607786 0.308717 1.853007 0.998531 59.603613 177.882717 0.417942 0.398897 -1.138660 -0.003001 0.007990 -0.010529 0.013554 -0.021285 -0.032147 -0.000556 0.012048 -0.015073 -0.037424 -0.003459 0.040883 26.048151 24.742053 2.782435 -0.982398 19.948145 1.532241 33.454256 0.000003 7 Zn 4.916382 1.307329 26.233708 0.444485 133.182545 0.33512682E+04 0.12407128E+06 21.311537 18.898769 0.325884 1.851296 0.998683 60.422720 181.253390 0.413957 0.399659 -1.137670 -0.011636 -0.014157 -0.012351 0.022099 0.000670 0.010165 0.013706 -0.025884 0.028370 -0.021609 -0.002462 0.024070 24.252206 21.864729 2.480904 -2.833195 26.242872 4.003068 24.649017 -0.000000 8 Zn 1.992876 0.902653 18.687769 0.455219 139.825331 0.32522275E+04 0.11953313E+06 22.039113 18.637883 0.322394 1.854880 0.998360 59.917165 179.223142 0.416059 0.400538 -1.136777 0.011232 0.001351 0.016628 0.020112 0.001365 0.011927 -0.006488 -0.017205 0.033496 -0.019532 0.001545 0.017987 26.372631 32.248788 0.005180 0.321077 27.105250 2.478599 19.763854 -0.000002 9 Zn 4.706915 6.756339 14.303525 0.462829 137.946255 0.32550513E+04 0.11958762E+06 21.770909 18.607749 0.308719 1.853009 0.998531 59.603504 177.882277 0.417943 0.398897 -1.138660 0.003000 0.007991 0.010529 0.013554 0.021283 -0.032147 0.000556 0.012048 -0.015074 -0.037423 -0.003459 0.040882 26.048102 24.741997 -2.782432 -0.982395 19.948107 -1.532239 33.454201 -0.000004 10 Zn 8.765318 12.254171 3.236208 0.444484 133.182533 0.33512686E+04 0.12407129E+06 21.311531 18.898767 0.325886 1.851297 0.998683 60.422727 181.253384 0.413957 0.399658 -1.137670 0.011637 0.014157 -0.012350 0.022099 0.000671 -0.010162 -0.013705 -0.025883 0.028375 -0.021606 -0.002464 0.024070 24.252196 21.864718 2.480900 2.833185 26.242899 -4.003066 24.648970 0.000001 11 Zn 11.688824 12.658847 41.685268 0.455220 139.825298 0.32522265E+04 0.11953308E+06 22.039114 18.637885 0.322392 1.854879 0.998360 59.917149 179.223099 0.416059 0.400538 -1.136777 -0.011233 -0.001352 0.016624 0.020109 0.001367 -0.011923 0.006490 -0.017205 0.033491 -0.019530 0.001545 0.017985 26.372629 32.248786 0.005184 -0.321078 27.105248 -2.478590 19.763854 0.000002 12 Zn 8.974785 6.805161 37.301025 0.462828 137.946733 0.32550655E+04 0.11958828E+06 21.770961 18.607792 0.308717 1.853007 0.998531 59.603626 177.882777 0.417942 0.398897 -1.138660 -0.003001 -0.007990 0.010530 0.013554 0.021285 0.032148 -0.000557 0.012049 -0.015074 -0.037426 -0.003459 0.040885 26.048164 24.742064 -2.782435 0.982402 19.948153 1.532240 33.454274 0.000003 13 Zn 1.924468 1.307329 3.236208 0.444484 133.182531 0.33512686E+04 0.12407129E+06 21.311531 18.898767 0.325886 1.851297 0.998683 60.422727 181.253384 0.413957 0.399658 -1.137670 0.011637 -0.014157 -0.012350 0.022099 -0.000671 -0.010162 0.013705 -0.025883 0.028375 -0.021606 -0.002464 0.024070 24.252195 21.864718 -2.480900 2.833185 26.242897 4.003065 24.648969 0.000001 14 Zn 4.847974 0.902653 41.685268 0.455220 139.825300 0.32522267E+04 0.11953309E+06 22.039114 18.637885 0.322392 1.854879 0.998360 59.917150 179.223102 0.416059 0.400538 -1.136777 -0.011233 0.001352 0.016624 0.020109 -0.001367 -0.011923 -0.006490 -0.017205 0.033491 -0.019530 0.001545 0.017985 26.372629 32.248786 -0.005184 -0.321078 27.105248 2.478590 19.763854 0.000002 15 Zn 2.133935 6.756339 37.301025 0.462828 137.946734 0.32550655E+04 0.11958828E+06 21.770961 18.607792 0.308717 1.853007 0.998531 59.603626 177.882778 0.417942 0.398897 -1.138660 -0.003001 0.007990 0.010530 0.013554 -0.021285 0.032148 0.000557 0.012049 -0.015073 -0.037426 -0.003459 0.040885 26.048164 24.742064 2.782435 0.982403 19.948153 -1.532240 33.454275 0.000003 16 Zn 11.757232 12.254171 26.233708 0.444485 133.182547 0.33512682E+04 0.12407128E+06 21.311537 18.898768 0.325884 1.851296 0.998683 60.422720 181.253388 0.413957 0.399659 -1.137670 -0.011636 0.014157 -0.012351 0.022099 -0.000670 0.010165 -0.013706 -0.025884 0.028370 -0.021609 -0.002462 0.024070 24.252206 21.864729 -2.480904 -2.833195 26.242873 -4.003069 24.649017 -0.000000 17 Zn 8.833726 12.658847 18.687769 0.455219 139.825338 0.32522275E+04 0.11953313E+06 22.039114 18.637884 0.322394 1.854880 0.998360 59.917165 179.223143 0.416059 0.400538 -1.136777 0.011232 -0.001351 0.016628 0.020112 -0.001365 0.011927 0.006488 -0.017205 0.033496 -0.019532 0.001545 0.017987 26.372633 32.248793 -0.005179 0.321077 27.105251 -2.478599 19.763854 -0.000002 18 Zn 11.547765 6.805161 14.303525 0.462829 137.946255 0.32550513E+04 0.11958762E+06 21.770909 18.607749 0.308719 1.853009 0.998531 59.603504 177.882277 0.417943 0.398897 -1.138660 0.003000 -0.007991 0.010529 0.013554 -0.021283 -0.032147 -0.000556 0.012048 -0.015074 -0.037423 -0.003459 0.040882 26.048102 24.741997 2.782432 -0.982395 19.948107 1.532239 33.454200 -0.000004 19 Zn 8.765318 25.815671 19.761292 0.444484 133.182713 0.33512744E+04 0.12407156E+06 21.311549 18.898782 0.325886 1.851296 0.998683 60.422779 181.253577 0.413957 0.399658 -1.137670 0.011637 0.014156 0.012351 0.022099 0.000671 0.010162 0.013705 -0.025884 0.028376 -0.021606 -0.002463 0.024070 24.252216 21.864738 2.480902 -2.833188 26.242916 4.003073 24.648994 0.000000 20 Zn 11.688824 26.220347 27.307232 0.455219 139.825308 0.32522270E+04 0.11953311E+06 22.039115 18.637886 0.322391 1.854879 0.998360 59.917155 179.223130 0.416059 0.400538 -1.136777 -0.011233 -0.001352 -0.016625 0.020110 0.001366 0.011924 -0.006489 -0.017205 0.033493 -0.019530 0.001545 0.017985 26.372630 32.248790 0.005182 0.321077 27.105242 2.478591 19.763858 0.000002 21 Zn 8.974785 20.366661 31.691475 0.462828 137.946659 0.32550638E+04 0.11958819E+06 21.770952 18.607786 0.308717 1.853007 0.998531 59.603613 177.882716 0.417942 0.398897 -1.138660 -0.003001 -0.007990 -0.010529 0.013554 0.021285 -0.032147 0.000556 0.012048 -0.015073 -0.037424 -0.003459 0.040883 26.048151 24.742052 -2.782435 -0.982398 19.948145 -1.532240 33.454255 0.000003 22 Zn 4.916382 14.868829 42.758792 0.444485 133.182477 0.33512654E+04 0.12407115E+06 21.311530 18.898761 0.325884 1.851296 0.998683 60.422698 181.253310 0.413957 0.399659 -1.137670 -0.011636 -0.014158 0.012352 0.022100 0.000670 -0.010165 -0.013706 -0.025884 0.028369 -0.021609 -0.002462 0.024071 24.252201 21.864721 2.480903 2.833193 26.242880 -4.003065 24.649002 -0.000000 23 Zn 1.992876 14.464153 4.309732 0.455219 139.825366 0.32522288E+04 0.11953318E+06 22.039116 18.637887 0.322395 1.854880 0.998360 59.917174 179.223168 0.416059 0.400538 -1.136777 0.011232 0.001351 -0.016628 0.020111 0.001365 -0.011926 0.006489 -0.017205 0.033494 -0.019531 0.001545 0.017987 26.372634 32.248794 0.005183 -0.321066 27.105253 -2.478597 19.763854 -0.000001 24 Zn 4.706915 20.317839 8.693975 0.462828 137.946338 0.32550534E+04 0.11958772E+06 21.770918 18.607755 0.308720 1.853009 0.998531 59.603523 177.882354 0.417943 0.398897 -1.138660 0.003000 0.007991 -0.010529 0.013554 0.021283 0.032147 -0.000556 0.012049 -0.015074 -0.037424 -0.003459 0.040883 26.048115 24.742010 -2.782432 0.982396 19.948112 1.532244 33.454222 -0.000003 25 H 11.037027 21.874700 6.167930 0.095366 1.531280 0.11382237E+02 0.12244942E+03 2.222484 1.989684 -1.409660 2.201848 0.992301 3.983135 11.801463 0.436521 1.304283 -0.703207 -0.048030 0.003689 -0.007028 0.048682 0.003464 0.009309 -0.003837 0.018997 0.004878 -0.013387 -0.001744 0.015130 2.386915 3.536743 0.107159 -0.113769 1.790837 -0.114678 1.833166 -0.000003 26 H 12.183554 22.834854 4.410920 0.129569 1.361676 0.10349424E+02 0.10835137E+03 2.030866 1.883515 -1.342798 2.248275 0.994110 3.715051 10.738062 0.455129 1.285444 -0.708184 -0.023542 0.017784 -0.027292 0.040192 0.002748 0.014185 -0.005727 0.013583 -0.007092 -0.016063 -0.001888 0.017950 2.110298 2.055645 -0.192459 0.293694 1.866007 -0.514488 2.409243 -0.000002 27 H 0.737444 20.930819 7.970934 0.086428 1.324547 0.96344400E+01 0.10067278E+03 2.092328 1.881843 -1.510728 2.142740 0.990997 4.259529 12.959101 0.425255 1.378388 -0.684899 0.024434 -0.016758 0.031978 0.043594 0.002119 0.000282 -0.007403 0.014092 0.007870 -0.012310 0.005432 0.006878 2.254698 2.042963 -0.286754 0.438268 1.880367 -0.634755 2.840763 -0.000002 28 H 1.972901 21.880124 6.255320 0.124376 1.298456 0.97959079E+01 0.10255869E+03 2.049576 1.890222 -1.607221 2.114729 0.991302 4.091267 12.369405 0.427726 1.367767 -0.687747 0.035967 -0.002456 0.001661 0.036089 -0.008906 0.000366 0.000943 0.014752 -0.002946 -0.011173 -0.000882 0.012055 2.144783 2.941356 -0.015807 -0.001242 1.686480 -0.195769 1.806514 -0.000002 29 H 6.439976 25.373567 5.845965 0.094499 1.373442 0.10296079E+02 0.10819468E+03 2.083158 1.906519 -1.213122 2.296980 0.993840 3.865981 11.379928 0.440282 1.323858 -0.699474 0.007432 0.006809 0.047424 0.048483 0.007372 -0.007292 0.007490 0.011668 0.045924 -0.019891 0.001189 0.018702 2.176009 2.037608 0.251107 0.536724 1.831061 0.269969 2.659358 -0.000002 30 H 4.287845 24.576150 5.524000 0.130585 1.278499 0.98551888E+01 0.10327388E+03 2.040028 1.908239 -1.427823 2.209999 0.992349 3.928737 11.860480 0.421841 1.385581 -0.685932 -0.022446 -0.003483 0.034036 0.040920 0.000314 -0.005529 0.004581 0.013386 0.048270 -0.015497 -0.002764 0.018260 2.093402 2.263473 0.251262 -0.413221 1.724251 -0.203244 2.292482 -0.000001 31 H 7.155529 25.246088 1.973186 0.090705 1.584972 0.11890160E+02 0.12922057E+03 2.272968 2.033969 -1.270200 2.259958 0.994424 3.993166 11.862422 0.431946 1.304765 -0.703669 0.021581 0.003643 -0.041204 0.046656 0.002270 0.003378 0.005658 0.008569 0.058869 -0.015326 -0.005738 0.021063 2.420843 2.878169 0.245818 -0.860628 1.769173 -0.119981 2.615188 -0.000002 32 H 4.999293 24.502918 1.545432 0.133372 1.295967 0.98031292E+01 0.10047193E+03 1.924690 1.805992 -1.087300 2.373963 0.997316 3.427365 9.557813 0.478991 1.247666 -0.719010 -0.008466 -0.004281 -0.037860 0.039030 0.006844 -0.005205 0.005106 0.000857 0.049599 -0.016720 -0.001413 0.018134 1.964589 1.908003 0.103007 0.278145 1.546217 0.188549 2.439547 -0.000002 33 H 0.733339 26.301173 44.118404 0.085519 1.386031 0.10684067E+02 0.11444741E+03 2.140777 1.971016 -1.643237 2.075963 0.991369 4.397675 13.501402 0.419336 1.363562 -0.687455 0.023916 0.028116 -0.024078 0.044071 0.008484 0.003048 -0.002794 0.005204 -0.007281 -0.009880 -0.000261 0.010141 2.219130 1.975544 0.335023 -0.324589 2.248338 -0.604142 2.433508 -0.000000 34 H 1.937329 25.587838 -0.036796 0.132633 1.241569 0.95597434E+01 0.99449050E+02 1.994053 1.873298 -1.531833 2.158945 0.991878 3.966814 11.943781 0.427714 1.376571 -0.686840 0.034356 0.015392 0.004224 0.037883 0.010053 -0.001846 -0.000400 0.004419 -0.022565 -0.008105 -0.006081 0.014186 2.047873 2.601560 0.254816 0.216360 1.728895 -0.060074 1.813165 -0.000000 35 H 11.225835 24.310345 45.300476 0.089439 1.799547 0.14138273E+02 0.16005128E+03 2.459810 2.210754 -1.426695 2.188631 0.992244 4.100450 12.331286 0.417376 1.296330 -0.706571 -0.045304 -0.013372 0.004402 0.047441 0.013369 -0.004766 -0.012068 -0.004276 -0.005368 -0.014870 -0.006284 0.021154 2.603347 3.606342 0.359150 0.425901 1.979894 0.113692 2.223805 -0.000002 36 H 12.353207 23.499367 1.177472 0.134731 1.317090 0.99263345E+01 0.10193559E+03 1.927825 1.802675 -1.190868 2.321952 0.996345 3.479626 9.676735 0.485839 1.227657 -0.722752 -0.023942 -0.023198 0.025596 0.042030 0.015757 -0.005730 -0.006599 0.006919 -0.031128 -0.013460 -0.010048 0.023508 1.977216 1.846346 0.258311 -0.176317 1.904830 -0.469413 2.180472 -0.000003 37 H 12.684304 25.023680 40.006451 0.097693 1.703567 0.13280466E+02 0.14786656E+03 2.364842 2.138439 -1.329105 2.236169 0.994090 3.972922 11.812541 0.426027 1.291255 -0.707933 0.008102 0.035710 -0.028565 0.046441 -0.001072 -0.009361 -0.007208 -0.005319 0.060805 -0.016331 -0.007831 0.024162 2.449267 1.769767 0.164219 -0.085093 3.529157 -0.363782 2.048878 0.000003 38 H 12.996247 23.144056 38.709392 0.134684 1.125896 0.81198467E+01 0.78496644E+02 1.662653 1.571634 -1.105594 2.360630 0.998030 3.206129 8.367804 0.555414 1.140739 -0.743679 0.009779 0.011910 -0.036897 0.039986 0.004565 -0.005523 -0.016063 -0.011507 0.026404 -0.011751 -0.011358 0.023109 1.686924 1.363603 -0.019612 -0.228816 1.512272 0.094746 2.184899 0.000001 39 H 11.740267 22.810443 43.134111 0.095215 1.421054 0.10510343E+02 0.10957536E+03 2.039060 1.857505 -1.042764 2.376226 0.996408 3.626899 10.189697 0.477239 1.231047 -0.721669 -0.013441 -0.010219 0.045461 0.048495 0.003679 -0.009640 -0.010326 -0.031377 0.027521 -0.023161 0.000626 0.022535 2.134526 1.608206 -0.014421 -0.302785 1.734430 0.284096 3.060941 -0.000003 40 H 12.097359 20.868436 41.938241 0.131887 1.172062 0.85995258E+01 0.84323087E+02 1.705517 1.615812 -1.146970 2.337576 0.997370 3.274151 8.602170 0.548650 1.138515 -0.744150 -0.006172 -0.031297 0.022560 0.039071 0.003750 -0.006856 -0.014724 -0.009057 0.036323 -0.012542 -0.010768 0.023310 1.718831 1.349170 0.059307 -0.070843 2.216574 -0.173371 1.590750 -0.000003 41 H 12.069996 15.489945 42.586771 0.093336 1.572071 0.11992706E+02 0.13014268E+03 2.228037 2.019443 -1.296075 2.251405 0.993879 3.943432 11.568285 0.442615 1.275197 -0.710282 -0.001866 0.004041 0.047788 0.047995 -0.003356 0.002279 0.014003 -0.026630 0.027461 -0.019043 -0.003921 0.022964 2.333687 1.806845 0.087767 -0.350745 1.963052 -0.403193 3.231165 -0.000001 42 H 12.424352 17.605539 41.722065 0.128975 1.234279 0.92508721E+01 0.93072830E+02 1.825854 1.724769 -1.092177 2.361701 0.997765 3.379578 9.216016 0.504842 1.205898 -0.728075 -0.000540 0.026732 0.029863 0.040083 0.001119 -0.005677 0.012133 -0.006639 0.055132 -0.015394 -0.008651 0.024045 1.843833 1.432528 0.014876 -0.033250 2.288715 0.288501 1.810256 -0.000002 43 H 12.535174 13.851716 39.040556 0.096337 1.602489 0.12132711E+02 0.13182154E+03 2.260400 2.035969 -1.244679 2.279574 0.995090 3.816170 11.140050 0.440009 1.281196 -0.710649 0.006499 -0.033580 -0.034123 0.048314 -0.006716 -0.010307 0.002465 -0.012666 0.056112 -0.020517 -0.001750 0.022266 2.379944 1.727676 -0.003633 0.017786 3.275860 0.562017 2.136294 0.000003 44 H 12.926470 15.907640 38.070061 0.135018 1.161320 0.84167747E+01 0.82132448E+02 1.702659 1.604921 -1.106011 2.359093 0.997843 3.226409 8.470834 0.546946 1.147606 -0.742280 0.007495 -0.005165 -0.038379 0.039444 -0.002878 -0.004483 0.013779 -0.008409 0.044610 -0.012536 -0.010581 0.023117 1.730724 1.361908 0.056694 -0.177500 1.615556 -0.192940 2.214707 0.000003 45 H 1.183467 18.107315 33.442965 0.101520 1.571634 0.11972208E+02 0.12908457E+03 2.213870 2.013126 -1.011814 2.395723 0.997221 3.620956 10.381716 0.447515 1.269401 -0.715389 0.008162 -0.045599 -0.024605 0.052453 0.001395 -0.003515 0.000998 -0.046794 0.010797 -0.025667 0.003983 0.021684 2.326093 1.855405 -0.338413 -0.360694 2.511411 0.690529 2.611464 0.000005 46 H 0.383088 17.789976 35.600130 0.133267 1.171938 0.85566694E+01 0.83951507E+02 1.722965 1.626265 -1.098973 2.361631 0.997858 3.250995 8.594996 0.538609 1.159068 -0.739475 -0.001153 -0.038877 0.008470 0.039805 -0.004213 -0.001277 0.003860 -0.035248 -0.029050 -0.013477 -0.009964 0.023442 1.746716 1.376964 0.051641 -0.115968 2.058749 -0.344902 1.804436 0.000003 47 H 0.591049 21.991328 33.686738 0.096432 1.665796 0.12930621E+02 0.14379594E+03 2.374029 2.141648 -1.414435 2.199566 0.992343 4.060350 12.282038 0.414067 1.330173 -0.698874 -0.007077 0.046520 -0.014834 0.049338 -0.011733 -0.002849 0.007573 -0.031009 0.004042 -0.020122 -0.001823 0.021945 2.490301 1.846904 0.086638 -0.133179 3.053394 -0.777328 2.570605 0.000003 48 H 13.480579 21.785194 35.853103 0.132767 1.223719 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1.146526 13.271284 6.954444 0.096338 1.602484 0.12132674E+02 0.13182107E+03 2.260399 2.035968 -1.244675 2.279576 0.995090 3.816165 11.140042 0.440009 1.281199 -0.710649 -0.006499 0.033580 0.034124 0.048314 -0.006716 -0.010307 0.002465 -0.012666 0.056112 -0.020517 -0.001750 0.022266 2.379942 1.727675 -0.003633 0.017786 3.275857 0.562017 2.136293 -0.000004 140 H 0.755230 11.215361 7.924938 0.135020 1.161318 0.84167631E+01 0.82132374E+02 1.702664 1.604925 -1.106005 2.359097 0.997843 3.226405 8.470848 0.546942 1.147613 -0.742278 -0.007495 0.005165 0.038379 0.039444 -0.002878 -0.004483 0.013779 -0.008409 0.044609 -0.012536 -0.010580 0.023117 1.730729 1.361911 0.056694 -0.177501 1.615561 -0.192940 2.214714 -0.000005 141 H 12.498233 9.015685 12.552036 0.101521 1.571636 0.11972224E+02 0.12908480E+03 2.213872 2.013128 -1.011817 2.395721 0.997221 3.620958 10.381727 0.447514 1.269402 -0.715389 -0.008162 0.045599 0.024605 0.052453 0.001395 -0.003515 0.000998 -0.046794 0.010797 -0.025667 0.003983 0.021684 2.326096 1.855406 -0.338413 -0.360695 2.511412 0.690530 2.611468 -0.000007 142 H 13.298612 9.333024 10.394870 0.133269 1.171937 0.85566661E+01 0.83951473E+02 1.722964 1.626264 -1.098970 2.361632 0.997858 3.250995 8.594998 0.538609 1.159068 -0.739475 0.001153 0.038876 -0.008470 0.039805 -0.004213 -0.001277 0.003860 -0.035248 -0.029050 -0.013477 -0.009964 0.023441 1.746716 1.376964 0.051641 -0.115968 2.058748 -0.344902 1.804436 -0.000006 143 H 13.090651 5.131672 12.308262 0.096432 1.665790 0.12930561E+02 0.14379508E+03 2.374023 2.141642 -1.414432 2.199568 0.992343 4.060342 12.282002 0.414068 1.330172 -0.698874 0.007077 -0.046520 0.014834 0.049338 -0.011733 -0.002849 0.007573 -0.031009 0.004042 -0.020122 -0.001823 0.021945 2.490293 1.846899 0.086638 -0.133179 3.053384 -0.777325 2.570597 -0.000005 144 H 0.201121 5.337806 10.141898 0.132768 1.223716 0.90789242E+01 0.91084372E+02 1.831685 1.720951 -1.079273 2.373024 0.997962 3.360195 9.205844 0.499071 1.223303 -0.724126 0.012199 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1.881843 -1.510728 2.142740 0.990997 4.259529 12.959102 0.425255 1.378388 -0.684899 0.024434 -0.016758 -0.031978 0.043594 0.002119 -0.000282 0.007403 0.014092 0.007870 -0.012310 0.005432 0.006878 2.254698 2.042964 -0.286754 -0.438268 1.880368 0.634756 2.840764 -0.000002 148 H 1.972901 8.318624 16.742180 0.124376 1.298457 0.97959149E+01 0.10255879E+03 2.049577 1.890223 -1.607222 2.114728 0.991302 4.091269 12.369413 0.427726 1.367767 -0.687747 0.035967 -0.002456 -0.001661 0.036089 -0.008906 -0.000366 -0.000943 0.014752 -0.002946 -0.011173 -0.000882 0.012055 2.144784 2.941357 -0.015807 0.001242 1.686481 0.195769 1.806514 -0.000002 149 H 6.439976 11.812067 17.151536 0.094499 1.373439 0.10296047E+02 0.10819427E+03 2.083155 1.906516 -1.213121 2.296981 0.993840 3.865977 11.379915 0.440282 1.323859 -0.699474 0.007432 0.006809 -0.047424 0.048483 0.007372 0.007292 -0.007490 0.011668 0.045924 -0.019891 0.001189 0.018702 2.176006 2.037606 0.251106 -0.536724 1.831058 -0.269969 2.659354 -0.000002 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-0.000001 648 N 6.284005 19.931608 38.084320 -0.391688 40.904376 0.50389840E+03 0.11984625E+05 9.717351 7.062200 0.562743 2.182624 0.999714 28.563917 76.037545 0.693835 0.371166 -1.123338 -0.018529 0.132051 0.055780 0.144542 0.024930 0.016203 -0.091179 0.212359 0.119923 -0.169809 0.078278 0.091531 12.391499 6.231892 1.391129 -3.739904 10.684044 -5.357548 20.258560 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000021 The total net atomic charge of the unit cell is 0.000002 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= 1165788 The rms potential error without charges in kcal/mol is= 8.53844 The rms potential error with partial charges in kcal/mol is= 1.76613 The RRMSE value at monopole order= 0.20684 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.76245 The RRMSE value at monopole order with cloud penetration is= 0.20641 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64443 The RRMSE value at dipole order= 0.07547 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62804 The RRMSE value at dipole order with cloud penetration= 0.07355 ****************************************************** 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.