764 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 23.275000 0.000000 0.000000 }, { 0.000000 25.486000 0.000000 }, { -0.478571 0.000000 43.961895 }] Zn 15.578408 5.501153 36.733241 1.001201 Zn 17.362699 3.118977 35.255242 1.020579 Zn 18.737606 5.677771 36.661583 0.938977 Zn 17.439298 3.433219 38.353236 0.924257 Zn 4.180193 7.241847 14.752293 1.001201 Zn 5.964485 9.624023 13.274294 1.020579 Zn 7.339391 7.065229 14.680635 0.938977 Zn 6.041083 9.309781 16.372289 0.924257 Zn 18.616236 18.244153 29.209602 1.001201 Zn 16.831944 15.861977 30.687601 1.020579 Zn 15.457038 18.420771 29.281260 0.938977 Zn 16.755346 16.176219 27.589606 0.924257 Zn 7.218021 19.984847 7.228654 1.001201 Zn 5.433730 22.367023 8.706653 1.020579 Zn 4.058823 19.808229 7.300312 0.938977 Zn 5.357131 22.052781 5.608659 0.924257 H 15.123824 3.506874 41.930855 0.133247 H 14.245187 7.268607 40.541660 0.125836 H 14.408885 2.724453 43.891556 0.169277 H 13.374276 3.185750 0.171451 0.169447 H 14.544173 3.759185 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9.821087 0.113831 H 5.714165 7.029039 9.821087 0.121321 H 6.802955 7.092754 3.451009 0.126398 H 6.574812 9.422174 3.455405 0.124331 H 8.496189 2.821300 8.691267 0.163193 H 9.123971 3.137327 7.253713 0.159467 H 8.127318 4.187350 7.939518 0.152196 H 7.711957 0.644796 7.609804 0.125640 H 4.273671 4.003851 4.668753 0.161412 H 3.257428 2.816203 5.016052 0.161250 H 3.520491 3.980913 6.079930 0.156596 H 4.354776 0.795163 5.556784 0.114360 C 15.299372 4.857632 39.616701 0.601620 C 14.618928 5.273053 40.867417 -0.028104 C 14.665681 4.335169 42.003393 -0.181113 C 14.040326 4.679230 43.153875 0.118717 C 13.488618 5.938238 43.333240 0.079782 C 13.439290 6.807311 42.326952 0.105058 C 14.113210 6.562645 41.162402 -0.145991 C 14.312703 3.473742 0.194751 -0.492200 C 12.736191 8.310985 42.259251 -0.487522 C 12.096068 5.945884 0.893306 0.441454 C 11.527527 6.159966 2.234144 -0.062810 C 12.418306 6.748693 3.256258 0.037643 C 13.612459 7.105497 2.879504 -0.057401 C 14.260422 6.888866 1.512289 0.434945 C 10.287782 5.762385 2.522973 -0.069720 C 9.827313 5.907655 3.856777 -0.064978 C 10.631373 6.463250 4.805914 -0.060372 C 11.922360 6.916900 4.535109 0.028757 C 12.748904 7.457204 5.514140 -0.070067 C 14.004702 7.900660 5.247292 -0.092332 C 14.391431 7.701869 3.802704 -0.081964 C 10.159832 6.588131 6.194671 0.424947 C 12.208666 7.661092 6.927515 0.461133 C 10.347757 7.363415 8.473655 0.056812 C 10.499900 6.361306 9.399932 0.138396 C 9.725816 6.596796 10.636141 -0.179968 C 8.956426 7.661601 10.799679 0.007444 C 8.934971 8.666259 9.905494 -0.187365 C 9.679313 8.505188 8.643348 0.120059 C 11.230260 5.087006 9.165615 -0.488732 C 9.653680 9.665311 7.619915 -0.493390 C 15.007308 4.534214 34.075744 0.605422 C 14.275821 4.696815 32.745897 -0.012394 C 13.862104 6.013931 32.414864 -0.183116 C 13.323344 6.246619 31.084137 0.123218 C 13.214561 5.120647 30.236991 0.048748 C 13.593788 3.859855 30.636165 0.126426 C 14.090915 3.627932 31.900070 -0.173578 C 13.070185 7.701105 30.649794 -0.487559 C 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0.003807 C 15.825651 10.167895 36.834353 -0.170790 C 15.611766 11.581093 36.982944 0.137549 C 16.711423 12.252394 37.290238 0.063651 C 17.947826 11.705720 37.565000 0.114625 C 18.019193 10.262448 37.401901 -0.187684 C 14.341962 12.267941 36.697631 -0.489338 C 19.221209 12.460105 37.991870 -0.488846 C 16.933687 14.386337 36.094035 0.424612 C 16.893436 15.860957 36.092716 -0.057749 C 16.707621 16.547295 37.318813 0.025036 C 16.503965 15.835216 38.537437 -0.066988 C 16.525681 14.370281 38.552384 0.433810 C 17.035895 16.560548 34.958059 -0.071590 C 16.994276 17.975786 34.954103 -0.073071 C 16.832729 18.627463 36.110301 -0.026991 C 16.607884 17.945202 37.265619 0.043233 C 16.423102 18.663398 38.525127 -0.038770 C 16.205456 17.939595 39.703306 -0.096672 C 16.301303 16.538885 39.686161 -0.080039 C 16.937982 20.089085 36.084363 0.451611 C 16.383355 20.108709 38.520292 0.446604 C 16.669387 22.235006 37.388712 0.068328 C 14.466695 22.251062 36.143712 -0.491910 C 15.743336 24.328936 36.805778 -0.184947 C 18.867087 22.059152 38.579201 -0.503001 C 17.716324 24.243558 37.984836 -0.185155 C 17.732341 22.856100 37.988792 0.140424 C 15.652468 22.939694 36.814570 0.133435 C 16.790659 24.973986 37.452018 -0.003134 C 16.779013 0.972036 37.559724 0.598129 C 8.108450 7.794893 12.045999 0.606643 C 8.367128 7.778327 17.275706 0.598813 C 3.901158 7.885368 17.635754 0.601620 C 3.220714 7.469947 18.886470 -0.028104 C 3.267466 8.407831 20.022445 -0.181113 C 2.642111 8.063770 21.172928 0.118717 C 2.090403 6.804762 21.352292 0.079782 C 2.041075 5.935689 20.346005 0.105058 C 2.714995 6.180355 19.181454 -0.145991 C 2.435918 9.269258 22.175699 -0.492200 C 1.337976 4.432015 20.278303 -0.487522 C 0.219283 6.797116 22.874253 0.441454 C 22.925742 6.583034 24.215091 -0.062810 C 0.541521 5.994307 25.237205 0.037643 C 1.735673 5.637503 24.860452 -0.057401 C 2.383637 5.854134 23.493237 0.434945 C 21.685997 6.980615 24.503921 -0.069720 C 21.225528 6.835345 25.837725 -0.064978 C 22.029588 6.279750 26.786862 -0.060372 C 0.045574 5.826100 26.516057 0.028757 C 0.872118 5.285796 27.495088 -0.070067 C 2.127916 4.842340 27.228239 -0.092332 C 2.514646 5.041131 25.783651 -0.081964 C 21.558047 6.154869 28.175618 0.424947 C 0.331881 5.081908 28.908463 0.461133 C 21.745971 5.379585 30.454603 0.056812 C 21.898114 6.381694 31.380880 0.138396 C 21.124030 6.146204 32.617088 -0.179968 C 20.354640 5.081399 32.780627 0.007444 C 20.333186 4.076741 31.886442 -0.187365 C 21.077528 4.237812 30.624296 0.120059 C 22.628474 7.655994 31.146563 -0.488732 C 21.051895 3.077689 29.600863 -0.493390 C 3.609094 8.208786 12.094797 0.605422 C 2.877607 8.046185 10.764949 -0.012394 C 2.463889 6.729069 10.433916 -0.183116 C 1.925129 6.496381 9.103190 0.123218 C 1.816347 7.622353 8.256044 0.048748 C 2.195573 8.883145 8.655218 0.126426 C 2.692701 9.115068 9.919122 -0.173578 C 1.671970 5.041895 8.668846 -0.487559 C 1.928085 10.073341 7.677066 -0.499757 C 2.287310 6.950032 6.022340 0.447551 C 1.872420 6.824641 4.580390 -0.079265 C 0.558560 7.148823 4.237047 0.024648 C 22.881413 7.513273 5.174755 -0.060058 C 0.061591 7.658543 6.636048 0.442322 C 2.824674 6.468347 3.611470 -0.061041 C 2.445540 6.295042 2.305801 -0.072294 C 1.164758 6.496381 1.981363 -0.033524 C 0.140889 6.967872 2.879504 0.014594 C 22.095814 7.248218 2.551109 -0.062192 C 21.179933 7.788522 3.428588 -0.076804 C 21.603101 7.859882 4.837127 -0.082239 C 0.684517 6.312882 0.534577 0.395542 C 21.695238 7.146274 1.141251 0.472053 C 21.668087 6.040182 42.890104 0.062425 C 21.725332 7.013747 41.864913 0.123710 C 21.077314 6.604187 40.628704 -0.192831 C 20.581756 5.335494 40.503413 -0.011215 C 20.609647 4.467186 41.576083 -0.178878 C 21.272432 4.770979 42.759977 0.149548 C 22.226887 8.458803 41.952397 -0.490295 C 21.353075 3.764282 43.840121 -0.491846 C 5.711592 4.683052 14.825270 0.617256 C 5.568998 3.225763 15.052992 0.003807 C 4.427437 2.575105 14.853405 -0.170790 C 4.213551 1.161907 15.001997 0.137549 C 5.313208 0.490605 15.309290 0.063651 C 6.549611 1.037280 15.584052 0.114625 C 6.620979 2.480552 15.420954 -0.187684 C 2.943748 0.475059 14.716684 -0.489338 C 7.822994 0.282895 16.010922 -0.488846 C 5.535473 23.842663 14.113087 0.424612 C 5.495221 22.368043 14.111768 -0.057749 C 5.309406 21.681705 15.337866 0.025036 C 5.105751 22.393784 16.556489 -0.066988 C 5.127466 23.858719 16.571436 0.433810 C 5.637680 21.668452 12.977112 -0.071590 C 5.596061 20.253214 12.973155 -0.073071 C 5.434515 19.601537 14.129353 -0.026991 C 5.209670 20.283798 15.284672 0.043233 C 5.024888 19.565602 16.544180 -0.038770 C 4.807242 20.289405 17.722359 -0.096672 C 4.903089 21.690115 17.705214 -0.080039 C 5.539767 18.139915 14.103416 0.451611 C 4.985140 18.120291 16.539344 0.446604 C 5.271172 15.993994 15.407765 0.068328 C 3.068480 15.977938 14.162764 -0.491910 C 4.345122 13.900064 14.824830 -0.184947 C 7.468872 16.169848 16.598253 -0.503001 C 6.318110 13.985442 16.003888 -0.185155 C 6.334126 15.372900 16.007845 0.140424 C 4.254254 15.289306 14.833623 0.133435 C 5.392444 13.255014 15.471070 -0.003134 C 5.380798 11.770964 15.578777 0.598129 C 19.506664 4.948107 34.026946 0.606643 C 19.765342 4.964673 39.256653 0.598813 C 18.895271 17.600632 26.326141 0.601620 C 19.575715 18.016053 25.075425 -0.028104 C 19.528963 17.078169 23.939450 -0.181113 C 20.154318 17.422230 22.788967 0.118717 C 20.706026 18.681238 22.609603 0.079782 C 20.755354 19.550311 23.615890 0.105058 C 20.081434 19.305645 24.780441 -0.145991 C 20.360511 16.216742 21.786196 -0.492200 C 21.458453 21.053985 23.683592 -0.487522 C 22.577146 18.688884 21.087642 0.441454 C -0.129313 18.902966 19.746804 -0.062810 C 22.254908 19.491693 18.724690 0.037643 C 21.060756 19.848497 19.101443 -0.057401 C 20.412792 19.631866 20.468658 0.434945 C 1.110432 18.505385 19.457974 -0.069720 C 1.570901 18.650655 18.124170 -0.064978 C 0.766841 19.206250 17.175033 -0.060372 C 22.750855 19.659900 17.445838 0.028757 C 21.924311 20.200204 16.466807 -0.070067 C 20.668513 20.643660 16.733656 -0.092332 C 20.281783 20.444869 18.178244 -0.081964 C 1.238382 19.331131 15.786277 0.424947 C 22.464548 20.404092 15.053432 0.461133 C 1.050458 20.106415 13.507292 0.056812 C 0.898315 19.104306 12.581015 0.138396 C 1.672399 19.339796 11.344807 -0.179968 C 2.441789 20.404601 11.181268 0.007444 C 2.463243 21.409259 12.075453 -0.187365 C 1.718901 21.248188 13.337599 0.120059 C 0.167955 17.830006 12.815332 -0.488732 C 1.744534 22.408311 14.361032 -0.493390 C 19.187335 17.277214 31.867098 0.605422 C 19.918822 17.439815 33.196946 -0.012394 C 20.332540 18.756931 33.527979 -0.183116 C 20.871300 18.989619 34.858705 0.123218 C 20.980082 17.863647 35.705851 0.048748 C 20.600856 16.602855 35.306677 0.126426 C 20.103728 16.370932 34.042773 -0.173578 C 21.124459 20.444105 35.293049 -0.487559 C 20.868344 15.412658 36.284829 -0.499757 C 20.509119 18.535968 37.939555 0.447551 C 20.924009 18.661359 39.381505 -0.079265 C 22.237869 18.337177 39.724848 0.024648 C -0.084984 17.972727 38.787140 -0.060058 C 22.734838 17.827457 37.325847 0.442322 C 19.971755 19.017653 40.350425 -0.061041 C 20.350889 19.190958 41.656094 -0.072294 C 21.631671 18.989619 41.980532 -0.033524 C 22.655540 18.518128 41.082391 0.014594 C 0.700615 18.237782 41.410786 -0.062192 C 1.616496 17.697478 40.533307 -0.076804 C 1.193328 17.626118 39.124768 -0.082239 C 22.111912 19.173118 43.427318 0.395542 C 1.101191 18.339726 42.820644 0.472053 C 1.128342 19.445818 1.071791 0.062425 C 1.071097 18.472253 2.096982 0.123710 C 1.719115 18.881813 3.333191 -0.192831 C 2.214673 20.150506 3.458482 -0.011215 C 2.186782 21.018814 2.385812 -0.178878 C 1.523997 20.715021 1.201918 0.149548 C 0.569542 17.027197 2.009498 -0.490295 C 1.443354 21.721718 0.121774 -0.491846 C 17.084837 20.802947 29.136625 0.617256 C 17.227431 22.260237 28.908903 0.003807 C 18.368992 22.910895 29.108490 -0.170790 C 18.582878 24.324093 28.959898 0.137549 C 17.483221 24.995394 28.652605 0.063651 C 16.246818 24.448720 28.377843 0.114625 C 16.175450 23.005448 28.540941 -0.187684 C 19.852681 25.010941 29.245211 -0.489338 C 14.973435 25.203105 27.950973 -0.488846 C 17.260956 1.643337 29.848808 0.424612 C 17.301208 3.117957 29.850127 -0.057749 C 17.487023 3.804295 28.624029 0.025036 C 17.690678 3.092216 27.405406 -0.066988 C 17.668963 1.627281 27.390459 0.433810 C 17.158749 3.817548 30.984783 -0.071590 C 17.200368 5.232786 30.988740 -0.073071 C 17.361914 5.884463 29.832542 -0.026991 C 17.586759 5.202202 28.677223 0.043233 C 17.771541 5.920398 27.417715 -0.038770 C 17.989187 5.196595 26.239536 -0.096672 C 17.893340 3.795885 26.256681 -0.080039 C 17.256662 7.346085 29.858479 0.451611 C 17.811289 7.365709 27.422551 0.446604 C 17.525257 9.492006 28.554130 0.068328 C 19.727949 9.508062 29.799131 -0.491910 C 18.451307 11.585936 29.137065 -0.184947 C 15.327557 9.316152 27.363642 -0.503001 C 16.478319 11.500558 27.958007 -0.185155 C 16.462303 10.113100 27.954050 0.140424 C 18.542175 10.196694 29.128272 0.133435 C 17.403985 12.230986 28.490825 -0.003134 C 17.415631 13.715036 28.383118 0.598129 C 3.289765 20.537893 9.934949 0.606643 C 3.031087 20.521327 4.705242 0.598813 C 7.497057 20.628368 4.345194 0.601620 C 8.177501 20.212947 3.094478 -0.028104 C 8.130748 21.150831 1.958502 -0.181113 C 8.756103 20.806770 0.808020 0.118717 C 9.307811 19.547762 0.628655 0.079782 C 9.357139 18.678689 1.634943 0.105058 C 8.683219 18.923355 2.799493 -0.145991 C 8.483726 22.012258 43.767144 -0.492200 C 10.060238 17.175015 1.702644 -0.487522 C 10.700361 19.540116 43.068589 0.441454 C 11.268902 19.326034 41.727751 -0.062810 C 10.378123 18.737307 40.705637 0.037643 C 9.183970 18.380503 41.082391 -0.057401 C 8.536007 18.597134 42.449606 0.434945 C 12.508647 19.723615 41.438922 -0.069720 C 12.969116 19.578345 40.105118 -0.064978 C 12.165056 19.022750 39.155981 -0.060372 C 10.874069 18.569100 39.426786 0.028757 C 10.047525 18.028796 38.447755 -0.070067 C 8.791727 17.585340 38.714603 -0.092332 C 8.404998 17.784131 40.159191 -0.081964 C 12.636597 18.897869 37.767224 0.424947 C 10.587763 17.824908 37.034380 0.461133 C 12.448672 18.122585 35.488240 0.056812 C 12.296529 19.124694 34.561963 0.138396 C 13.070613 18.889204 33.325754 -0.179968 C 13.840003 17.824399 33.162216 0.007444 C 13.861458 16.819741 34.056401 -0.187365 C 13.117116 16.980812 35.318547 0.120059 C 11.566169 20.398994 34.796280 -0.488732 C 13.142749 15.820689 36.341980 -0.493390 C 7.789121 20.951786 9.886151 0.605422 C 8.520608 20.789185 11.215998 -0.012394 C 8.934325 19.472069 11.547031 -0.183116 C 9.473085 19.239381 12.877758 0.123218 C 9.581868 20.365353 13.724904 0.048748 C 9.202641 21.626145 13.325730 0.126426 C 8.705514 21.858068 12.061825 -0.173578 C 9.726244 17.784895 13.312101 -0.487559 C 9.470129 22.816341 14.303882 -0.499757 C 9.110904 19.693032 15.958608 0.447551 C 9.525795 19.567641 17.400558 -0.079265 C 10.839655 19.891823 17.743900 0.024648 C 11.791802 20.256273 16.806193 -0.060058 C 11.336624 20.401543 15.344899 0.442322 C 8.573540 19.211347 18.369478 -0.061041 C 8.952674 19.038042 19.675146 -0.072294 C 10.233457 19.239381 19.999585 -0.033524 C 11.257326 19.710872 19.101443 0.014594 C 12.577400 19.991218 19.429839 -0.062192 C 13.493281 20.531522 18.552359 -0.076804 C 13.070113 20.602882 17.143820 -0.082239 C 10.713697 19.055882 21.446371 0.395542 C 12.977977 19.889274 20.839697 0.472053 C 12.526556 18.783182 23.052739 0.062425 C 12.469312 19.756747 24.077930 0.123710 C 13.117330 19.347187 25.314138 -0.192831 C 13.612887 18.078494 25.439430 -0.011215 C 13.584997 17.210186 24.366760 -0.178878 C 12.922211 17.513979 23.182866 0.149548 C 11.967757 21.201803 23.990446 -0.490295 C 12.841568 16.507282 22.102722 -0.491846 C 5.686622 17.426052 7.155678 0.617256 C 5.829217 15.968763 6.927955 0.003807 C 6.970778 15.318105 7.127542 -0.170790 C 7.184663 13.904907 6.978951 0.137549 C 6.085006 13.233605 6.671657 0.063651 C 4.848603 13.780280 6.396895 0.114625 C 4.777236 15.223552 6.559994 -0.187684 C 8.454467 13.218059 7.264264 -0.489338 C 3.575220 13.025895 5.970025 -0.488846 C 5.862742 11.099663 7.867860 0.424612 C 5.902993 9.625043 7.869179 -0.057749 C 6.088808 8.938705 6.643082 0.025036 C 6.292464 9.650784 5.424458 -0.066988 C 6.270748 11.115719 5.409511 0.433810 C 5.760534 8.925452 9.003836 -0.071590 C 5.802153 7.510214 9.007792 -0.073071 C 5.963700 6.858537 7.851594 -0.026991 C 6.188545 7.540798 6.696276 0.043233 C 6.373327 6.822602 5.436768 -0.038770 C 6.590973 7.546405 4.258589 -0.096672 C 6.495126 8.947115 4.275734 -0.080039 C 5.858447 5.396915 7.877532 0.451611 C 6.413074 5.377291 5.441603 0.446604 C 6.127042 3.250994 6.573183 0.068328 C 8.329734 3.234938 7.818183 -0.491910 C 7.053093 1.157064 7.156117 -0.184947 C 3.929342 3.426848 5.382694 -0.503001 C 5.080105 1.242442 5.977059 -0.185155 C 5.064088 2.629900 5.973103 0.140424 C 7.143961 2.546306 7.147325 0.133435 C 6.005770 0.512014 6.509877 -0.003134 C 6.017416 24.513964 6.402171 0.598129 C 14.687979 17.691107 31.915896 0.606643 C 14.429301 17.707673 26.686189 0.598813 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-0.504097 O 5.860286 8.255680 14.764163 -1.026200 O 3.623136 7.120534 16.577591 -0.588157 O 4.632765 8.879322 17.607618 -0.501758 O 22.777553 7.243121 21.963363 -0.449121 O 3.564547 5.581434 23.221113 -0.426149 O 20.408272 6.559587 28.516762 -0.450933 O 1.008728 4.572188 29.719999 -0.433731 O 3.416343 7.298681 12.974474 -0.535983 O 4.265470 9.280217 12.242509 -0.542914 O 3.417897 6.673764 6.353373 -0.443290 O 22.525518 7.997252 7.464290 -0.434919 O 1.006592 5.892618 43.621190 -0.455957 O 20.623545 7.248218 0.766695 -0.404547 O 6.851924 5.217239 14.838458 -0.543817 O 4.619417 5.314850 14.685911 -0.561633 O 4.854699 24.537156 17.553545 -0.445456 O 5.816870 24.493575 13.086577 -0.450253 O 4.710936 17.449500 17.546511 -0.470251 O 5.803880 17.463262 13.125263 -0.417721 O 19.909629 5.671400 38.253443 -0.515053 O 18.994607 3.938352 39.372713 -0.563339 O 18.541904 4.140965 33.985183 -0.558437 O 19.860212 5.638778 35.074558 -0.529490 O 4.788164 11.104760 14.642828 -0.611283 O 6.054993 11.235503 16.462850 -0.504097 O 16.936143 17.230320 29.197732 -1.026200 O 19.173293 18.365466 27.384304 -0.588157 O 18.163664 16.606678 26.354277 -0.501758 O 0.018876 18.242879 21.998532 -0.449121 O 19.231882 19.904566 20.740782 -0.426149 O 2.388157 18.926413 15.445133 -0.450933 O 21.787701 20.913812 14.241896 -0.433731 O 19.380086 18.187319 30.987421 -0.535983 O 18.530959 16.205783 31.719386 -0.542914 O 19.378532 18.812236 37.608522 -0.443290 O 0.270911 17.488748 36.497605 -0.434919 O 21.789837 19.593382 0.340705 -0.455957 O 2.172884 18.237782 43.195200 -0.404547 O 15.944505 20.268761 29.123437 -0.543817 O 18.177012 20.171150 29.275984 -0.561633 O 17.941730 0.948844 26.408350 -0.445456 O 16.979559 0.992425 30.875318 -0.450253 O 18.085493 8.036500 26.415384 -0.470251 O 16.992549 8.022738 30.836632 -0.417721 O 2.886800 19.814600 5.708452 -0.515053 O 3.801822 21.547648 4.589182 -0.563339 O 4.254525 21.345035 9.976712 -0.558437 O 2.936217 19.847222 8.887337 -0.529490 O 18.008265 14.381240 29.319067 -0.611283 O 16.741436 14.250497 27.499045 -0.504097 O 5.537928 20.998680 7.216785 -1.026200 O 7.775078 19.863534 5.403357 -0.588157 O 6.765450 21.622322 4.373329 -0.501758 O 11.895661 19.986121 0.017585 -0.449121 O 7.355097 18.324434 42.721730 -0.426149 O 13.786371 19.302587 37.426080 -0.450933 O 9.910916 17.315188 36.222843 -0.433731 O 7.981871 20.041681 9.006473 -0.535983 O 7.132745 22.023217 9.738439 -0.542914 O 7.980317 19.416764 15.627574 -0.443290 O 12.147696 20.740252 14.516657 -0.434919 O 9.913052 18.635618 22.321652 -0.455957 O 14.049670 19.991218 21.214252 -0.404547 O 4.546291 17.960239 7.142489 -0.543817 O 6.778797 18.057850 7.295037 -0.561633 O 6.543516 11.794156 4.427402 -0.445456 O 5.581345 11.750575 8.894371 -0.450253 O 6.687279 4.706500 4.434436 -0.470251 O 5.594334 4.720262 8.855684 -0.417721 O 14.285015 18.414400 27.689400 -0.515053 O 15.200036 16.681352 26.570130 -0.563339 O 15.652739 16.883965 31.957660 -0.558437 O 14.334432 18.381778 30.868284 -0.529490 O 6.610050 23.847760 7.338120 -0.611283 O 5.343221 23.978503 5.518097 -0.504097 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 15.578408 5.501153 36.733241 1.001201 86.048572 0.15613672E+04 0.47754596E+05 16.375448 13.233452 0.013334 1.892509 0.998082 44.290046 120.734486 0.476128 0.420603 -1.123301 -0.020946 0.031309 0.002688 0.037765 -0.077688 0.003815 0.007175 0.064794 -0.218833 -0.075315 -0.045333 0.120648 22.949926 13.056907 0.084933 -0.323747 18.711032 2.293068 37.081838 0.000000 2 Zn 17.362699 3.118977 35.255242 1.020579 79.424373 0.15808479E+04 0.48486111E+05 15.707909 13.429699 0.198023 1.938170 0.999466 44.181598 120.490683 0.466772 0.427832 -1.118858 -0.008319 -0.077345 -0.064029 0.100753 -0.060397 -0.005573 0.096322 -0.106801 -0.040190 -0.100808 -0.040817 0.141625 20.274433 13.603101 2.762625 -2.340560 19.825094 -5.639982 27.395104 -0.000001 3 Zn 18.737606 5.677771 36.661583 0.938977 88.492061 0.17599998E+04 0.55435684E+05 16.621704 13.995764 0.019724 1.877376 0.998456 45.950290 126.890300 0.465927 0.417361 -1.126086 0.018171 0.040936 0.004295 0.044993 0.080487 -0.003027 0.000887 0.081115 -0.112455 -0.071547 -0.037354 0.108901 22.132183 15.189447 -0.790556 -0.463397 20.226808 1.378883 30.980292 -0.000000 4 Zn 17.439298 3.433219 38.353236 0.924257 95.196095 0.18278760E+04 0.58187538E+05 17.472812 14.277659 -0.033476 1.851205 0.999187 46.813409 130.448834 0.460070 0.418214 -1.124222 -0.016233 0.000551 0.050285 0.052843 -0.015418 0.031499 -0.057774 -0.050931 0.139382 -0.058300 -0.036318 0.094618 23.888886 17.168473 2.907023 0.510248 30.848191 3.793976 23.649993 -0.000000 5 Zn 4.180193 7.241847 14.752293 1.001201 86.048565 0.15613675E+04 0.47754607E+05 16.375447 13.233454 0.013334 1.892509 0.998082 44.290046 120.734486 0.476128 0.420603 -1.123301 -0.020946 -0.031309 0.002688 0.037765 0.077688 0.003815 -0.007175 0.064794 -0.218833 -0.075315 -0.045332 0.120648 22.949921 13.056906 -0.084934 -0.323736 18.711038 -2.293073 37.081819 0.000000 6 Zn 5.964485 9.624023 13.274294 1.020579 79.424357 0.15808482E+04 0.48486122E+05 15.707908 13.429701 0.198023 1.938170 0.999466 44.181597 120.490683 0.466772 0.427833 -1.118858 -0.008319 0.077345 -0.064029 0.100753 0.060397 -0.005573 -0.096322 -0.106801 -0.040190 -0.100808 -0.040817 0.141625 20.274425 13.603103 -2.762621 -2.340560 19.825082 5.639974 27.395091 -0.000001 7 Zn 7.339391 7.065229 14.680635 0.938977 88.492065 0.17599995E+04 0.55435670E+05 16.621704 13.995763 0.019724 1.877376 0.998456 45.950290 126.890300 0.465927 0.417361 -1.126086 0.018171 -0.040936 0.004295 0.044993 -0.080487 -0.003027 -0.000887 0.081115 -0.112455 -0.071547 -0.037354 0.108901 22.132186 15.189447 0.790555 -0.463404 20.226814 -1.378888 30.980296 -0.000000 8 Zn 6.041083 9.309781 16.372289 0.924257 95.196105 0.18278756E+04 0.58187523E+05 17.472813 14.277657 -0.033476 1.851205 0.999187 46.813409 130.448833 0.460070 0.418214 -1.124222 -0.016233 -0.000551 0.050285 0.052843 0.015418 0.031499 0.057774 -0.050931 0.139382 -0.058300 -0.036318 0.094618 23.888889 17.168481 -2.907019 0.510239 30.848193 -3.793983 23.649992 -0.000000 9 Zn 18.616236 18.244153 29.209602 1.001201 86.048561 0.15613675E+04 0.47754608E+05 16.375447 13.233454 0.013334 1.892509 0.998082 44.290046 120.734487 0.476128 0.420603 -1.123301 0.020946 0.031309 -0.002688 0.037765 0.077688 0.003815 -0.007175 0.064794 -0.218833 -0.075315 -0.045332 0.120648 22.949920 13.056905 -0.084935 -0.323736 18.711034 -2.293073 37.081820 0.000000 10 Zn 16.831944 15.861977 30.687601 1.020579 79.424356 0.15808482E+04 0.48486121E+05 15.707907 13.429701 0.198023 1.938170 0.999466 44.181598 120.490684 0.466772 0.427833 -1.118858 0.008319 -0.077345 0.064029 0.100753 0.060397 -0.005573 -0.096322 -0.106801 -0.040190 -0.100808 -0.040817 0.141625 20.274425 13.603103 -2.762621 -2.340560 19.825080 5.639975 27.395091 -0.000001 11 Zn 15.457038 18.420771 29.281260 0.938977 88.492058 0.17599995E+04 0.55435670E+05 16.621703 13.995763 0.019724 1.877376 0.998456 45.950290 126.890300 0.465927 0.417361 -1.126086 -0.018171 0.040936 -0.004295 0.044993 -0.080487 -0.003027 -0.000887 0.081115 -0.112455 -0.071547 -0.037354 0.108901 22.132183 15.189446 0.790554 -0.463404 20.226808 -1.378887 30.980295 -0.000000 12 Zn 16.755346 16.176219 27.589606 0.924257 95.196106 0.18278757E+04 0.58187525E+05 17.472813 14.277657 -0.033476 1.851205 0.999187 46.813410 130.448834 0.460070 0.418214 -1.124222 0.016233 0.000551 -0.050285 0.052843 0.015418 0.031499 0.057774 -0.050931 0.139382 -0.058300 -0.036318 0.094618 23.888887 17.168480 -2.907019 0.510239 30.848191 -3.793983 23.649992 -0.000000 13 Zn 7.218021 19.984847 7.228654 1.001201 86.048576 0.15613672E+04 0.47754596E+05 16.375448 13.233452 0.013334 1.892509 0.998082 44.290046 120.734486 0.476128 0.420603 -1.123301 0.020946 -0.031309 -0.002688 0.037765 -0.077688 0.003815 0.007175 0.064794 -0.218833 -0.075315 -0.045332 0.120648 22.949927 13.056908 0.084933 -0.323747 18.711036 2.293068 37.081838 0.000000 14 Zn 5.433730 22.367023 8.706653 1.020579 79.424374 0.15808479E+04 0.48486111E+05 15.707909 13.429699 0.198023 1.938170 0.999466 44.181598 120.490683 0.466772 0.427832 -1.118858 0.008319 0.077345 0.064029 0.100753 -0.060397 -0.005573 0.096322 -0.106801 -0.040190 -0.100808 -0.040817 0.141625 20.274433 13.603101 2.762625 -2.340560 19.825095 -5.639981 27.395104 -0.000001 15 Zn 4.058823 19.808229 7.300312 0.938977 88.492069 0.17599998E+04 0.55435684E+05 16.621705 13.995764 0.019724 1.877376 0.998456 45.950290 126.890301 0.465927 0.417361 -1.126086 -0.018171 -0.040936 -0.004295 0.044993 0.080487 -0.003027 0.000887 0.081115 -0.112455 -0.071547 -0.037354 0.108901 22.132185 15.189448 -0.790556 -0.463397 20.226814 1.378884 30.980294 -0.000000 16 Zn 5.357131 22.052781 5.608659 0.924257 95.196097 0.18278760E+04 0.58187539E+05 17.472812 14.277658 -0.033476 1.851205 0.999187 46.813410 130.448834 0.460070 0.418214 -1.124222 0.016233 -0.000551 -0.050285 0.052843 -0.015418 0.031499 -0.057774 -0.050931 0.139382 -0.058300 -0.036318 0.094618 23.888886 17.168473 2.907023 0.510248 30.848192 3.793975 23.649993 -0.000000 17 H 15.123824 3.506874 41.930855 0.133247 1.166732 0.86046890E+01 0.84531527E+02 1.716303 1.627702 -1.122019 2.353146 0.997422 3.275620 8.662567 0.539979 1.154638 -0.740265 0.023600 -0.031854 -0.000486 0.039647 -0.011471 0.000278 -0.003051 -0.010260 -0.010631 -0.011075 -0.003666 0.014742 1.771942 1.629178 -0.376005 -0.247599 2.008768 0.141562 1.677880 -0.000000 18 H 14.245187 7.268607 40.541660 0.125836 1.158368 0.84442662E+01 0.82918633E+02 1.737389 1.634259 -1.059232 2.382412 0.997748 3.318020 8.895664 0.525902 1.186072 -0.732185 0.012306 0.030680 -0.022979 0.040258 0.002712 -0.007890 -0.006606 -0.016026 -0.003350 -0.012902 -0.000866 0.013768 1.822571 1.462195 0.040898 -0.302640 1.917344 -0.413290 2.088175 0.000000 19 H 14.408885 2.724453 43.891556 0.169277 0.964338 0.67435922E+01 0.61576764E+02 1.446867 1.387191 -0.880893 2.477741 0.999620 2.872718 7.038248 0.626857 1.070070 -0.763735 0.010936 -0.010190 -0.008658 0.017274 -0.001252 -0.004522 -0.000909 0.000513 -0.001264 -0.004986 0.000396 0.004590 1.469093 1.429966 -0.323850 -0.167214 1.668662 0.130427 1.308650 -0.000001 20 H 13.374276 3.185750 0.171451 0.169447 1.068583 0.81110326E+01 0.78135774E+02 1.602183 1.565996 -0.931746 2.452228 0.999400 3.053715 7.871970 0.560784 1.133800 -0.747239 -0.016673 -0.004846 -0.005904 0.018339 0.002787 0.002750 -0.001179 0.005988 -0.006457 -0.004922 -0.000854 0.005776 1.607192 2.022398 0.227899 -0.115105 1.469572 -0.007768 1.329606 -0.000000 21 H 14.544173 3.759185 1.103444 0.149128 1.152416 0.87848234E+01 0.86261223E+02 1.674193 1.619824 -0.930845 2.429870 0.999541 3.194014 8.290585 0.556916 1.120041 -0.750137 0.008287 0.008780 0.010911 0.016274 0.002969 0.002969 0.004033 -0.003982 0.004262 -0.004488 -0.002683 0.007171 1.689664 1.389021 -0.003191 0.093301 1.490587 0.230001 2.189384 -0.000001 22 H 11.795973 8.242172 42.528737 0.161481 1.108466 0.83226260E+01 0.80564629E+02 1.627623 1.574303 -0.945591 2.434877 0.999453 3.101199 7.972592 0.566597 1.116728 -0.751264 -0.016148 -0.005581 0.002119 0.017216 0.002131 -0.002016 -0.002508 0.005876 -0.008323 -0.004754 -0.001137 0.005891 1.649635 2.101617 -0.002882 -0.318465 1.370263 -0.067438 1.477023 0.000001 23 H 12.791051 8.655046 41.346162 0.172357 0.962625 0.67068039E+01 0.61266100E+02 1.455229 1.391581 -0.917282 2.463941 0.999580 2.873450 7.082551 0.619254 1.082761 -0.760133 0.001868 0.004022 -0.015950 0.016555 -0.002589 -0.001428 -0.000732 -0.002283 0.007165 -0.004399 0.001613 0.002786 1.489273 1.216323 -0.026105 -0.116909 1.378105 -0.281260 1.873391 0.000001 24 H 13.205080 8.917551 42.867244 0.159612 1.076412 0.81857219E+01 0.78782418E+02 1.584710 1.552717 -0.890040 2.457891 0.999726 3.076634 7.844547 0.576202 1.104482 -0.754572 0.012417 0.007540 0.008723 0.016945 0.002458 0.004526 0.000785 0.003198 0.002002 -0.004261 -0.001921 0.006182 1.570146 1.412000 0.184944 0.152175 1.669925 0.244253 1.628514 0.000000 25 H 9.725095 5.387740 1.850796 0.139097 1.173383 0.85333982E+01 0.83410899E+02 1.717585 1.619250 -0.930922 2.453808 0.998857 3.131375 8.181209 0.543836 1.152224 -0.742837 -0.027678 -0.017698 -0.026853 0.042430 0.010582 0.007808 0.003446 0.015154 -0.013480 -0.010840 -0.007590 0.018430 1.730265 1.834133 0.217601 0.180688 1.464481 0.252994 1.892180 0.000000 26 H 8.953608 5.612017 4.088456 0.125719 1.129696 0.77275955E+01 0.75433657E+02 1.795738 1.621639 -1.356478 2.234587 0.994048 3.669388 10.343545 0.491689 1.276131 -0.707318 -0.035330 -0.017187 0.006840 0.039880 0.005194 0.000323 0.002355 0.004205 0.003327 -0.006578 0.000941 0.005637 1.972774 2.748913 0.298518 -0.542927 1.466391 -0.070595 1.703017 0.000000 27 H 14.578078 8.293144 5.899686 0.146823 1.164826 0.82385024E+01 0.79646710E+02 1.692864 1.577944 -0.965100 2.440687 0.998695 3.076628 7.936369 0.559011 1.133356 -0.747565 0.028566 0.018038 0.029546 0.044882 0.012417 0.007390 0.004191 0.018321 -0.008191 -0.014084 -0.005885 0.019969 1.729177 1.923118 0.280664 0.293170 1.467217 0.247883 1.797196 0.000000 28 H 15.241656 8.020444 3.525744 0.116789 1.283113 0.92366713E+01 0.91994343E+02 1.803795 1.666324 -1.044901 2.379227 0.998009 3.319198 8.723817 0.545539 1.127288 -0.747692 0.038578 0.017112 -0.011387 0.043712 0.013569 0.005436 0.002013 0.015271 -0.015035 -0.013206 -0.006206 0.019412 1.912780 2.516455 0.362864 -0.338381 1.514817 -0.034056 1.707068 0.000000 29 H 9.782417 5.961175 11.337773 0.128650 1.197432 0.88577296E+01 0.87583013E+02 1.741425 1.648112 -1.107737 2.355396 0.997483 3.298979 8.730764 0.538674 1.149959 -0.741585 0.003748 -0.023234 0.031245 0.039117 -0.007608 -0.000335 -0.010712 -0.008911 -0.001069 -0.012471 -0.002485 0.014955 1.802763 1.445624 -0.108704 -0.072656 1.812838 -0.409629 2.149826 -0.000000 30 H 8.453088 9.462952 10.084859 0.125186 1.241277 0.96158759E+01 0.98211240E+02 1.865806 1.783341 -1.168109 2.327285 0.996160 3.532350 9.876958 0.483529 1.240255 -0.719110 -0.019228 0.033516 0.010129 0.039945 -0.008822 -0.004652 -0.000020 -0.022982 -0.010574 -0.014508 -0.001855 0.016363 1.922841 1.805116 -0.405542 -0.159174 2.189295 0.077400 1.774110 -0.000000 31 H 11.016811 4.748042 8.269232 0.161718 1.127509 0.86910397E+01 0.86013293E+02 1.713551 1.660432 -1.126184 2.352396 0.997746 3.311940 8.932762 0.520248 1.189603 -0.731176 -0.009026 -0.004154 -0.014321 0.017430 -0.004073 0.002696 0.004000 -0.001782 0.013969 -0.008179 0.001492 0.006687 1.729113 1.471986 0.079442 0.169789 1.589429 0.241220 2.125923 -0.000000 32 H 10.960158 4.426918 9.838672 0.171220 0.972384 0.68570001E+01 0.63055898E+02 1.476474 1.416498 -0.777781 2.529437 0.999904 2.877911 7.143027 0.606996 1.097309 -0.756760 -0.008679 -0.007095 0.013577 0.017607 -0.000619 -0.004777 -0.001006 -0.003486 0.004980 -0.005850 0.001015 0.004835 1.505638 1.284371 0.093602 -0.110983 1.637822 -0.360976 1.594722 0.000000 33 H 12.195635 5.245019 9.236394 0.171065 1.013620 0.73178448E+01 0.68454918E+02 1.526632 1.469659 -0.808337 2.510667 0.999856 2.928840 7.352185 0.591567 1.106830 -0.754488 0.015185 0.008288 0.003975 0.017751 0.003629 0.001678 0.001467 0.004122 -0.011886 -0.004490 -0.002118 0.006608 1.549892 2.104013 0.038005 0.063061 1.274413 -0.027167 1.271252 0.000000 34 H 10.572424 9.924248 7.398787 0.166993 1.050195 0.78695298E+01 0.75708367E+02 1.625165 1.574584 -0.925833 2.454031 0.999340 3.088320 8.119283 0.538886 1.181446 -0.734999 0.019043 0.004985 0.001457 0.019739 0.003057 -0.000429 -0.001419 0.006200 -0.007497 -0.004025 -0.001686 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0.71894293E+04 6.074601 5.564456 1.023667 2.414280 0.999573 24.889223 61.468693 0.831113 0.344996 -1.151539 0.016346 0.011045 -0.031233 0.036942 -0.003213 0.022154 -0.065334 0.159153 -0.051952 -0.115201 0.020539 0.094662 6.546674 4.608974 0.327243 -0.974114 7.408000 -2.041324 7.623046 0.000000 759 O 14.285015 18.414400 27.689400 -0.515053 32.259813 0.42158627E+03 0.95334343E+04 8.040164 6.265357 0.481327 2.225653 0.997984 26.156784 66.602640 0.775723 0.349170 -1.147355 -0.007159 0.002208 -0.018626 0.020076 0.049852 -0.028548 0.033302 -0.010114 0.085486 -0.081592 0.033668 0.047924 10.759943 6.740155 0.292545 3.846463 6.909547 3.239594 18.630126 -0.000000 760 O 15.200036 16.681352 26.570130 -0.563339 34.435128 0.47814663E+03 0.11133925E+05 8.318680 6.636407 0.517254 2.219125 0.998391 27.059883 69.424106 0.761523 0.345411 -1.152968 -0.018232 0.005132 -0.018262 0.026311 -0.031295 -0.019286 -0.007606 -0.003292 -0.234884 -0.082768 0.011863 0.070905 10.354990 11.689548 -5.370532 4.026268 10.519173 -2.456909 8.856248 -0.000001 761 O 15.652739 16.883965 31.957660 -0.558437 35.819770 0.52696140E+03 0.12569243E+05 8.563036 7.033073 0.504832 2.217832 0.997657 27.187067 70.535020 0.729513 0.352000 -1.147828 -0.007464 0.041496 0.023063 0.048058 0.000830 0.015163 0.019862 0.009930 -0.201965 -0.073206 0.031159 0.042046 10.138070 11.102515 -4.099546 -3.234942 8.036858 1.745306 11.274836 -0.000000 762 O 14.334432 18.381778 30.868284 -0.529490 32.406490 0.42954245E+03 0.97248837E+04 7.994887 6.250141 0.599573 2.257267 0.998306 26.323814 66.308098 0.793274 0.341040 -1.158165 -0.007974 0.010209 0.009072 0.015814 0.028701 0.036613 -0.048526 -0.040141 0.138198 -0.082816 0.004401 0.078415 10.667960 6.141390 -0.039245 -2.004599 6.619949 -3.856677 19.242539 -0.000000 763 O 6.610050 23.847760 7.338120 -0.611283 37.007196 0.52585472E+03 0.12542536E+05 8.803210 6.984914 0.627124 2.219700 0.998843 28.613466 74.356346 0.738072 0.347927 -1.150597 0.056973 0.024942 -0.035944 0.071833 -0.031377 -0.005078 -0.075833 0.054880 0.094384 -0.098252 0.017247 0.081005 12.080986 6.238632 -0.923923 1.400736 18.818356 -6.396779 11.185968 -0.000000 764 O 5.343221 23.978503 5.518097 -0.504097 31.448920 0.40488172E+03 0.90670469E+04 7.922991 6.120610 0.439379 2.215708 0.997661 25.947743 65.831070 0.788272 0.346970 -1.148734 0.018429 0.010020 -0.004304 0.021414 0.023440 -0.016239 0.066727 0.051651 -0.010109 -0.088240 0.034056 0.054184 10.948473 6.023208 2.529428 1.828811 18.530761 4.590675 8.291449 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000010 The total net atomic charge of the unit cell is -0.000028 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= 3599780 The rms potential error without charges in kcal/mol is= 4.91878 The rms potential error with partial charges in kcal/mol is= 0.75307 The RRMSE value at monopole order= 0.15310 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75410 The RRMSE value at monopole order with cloud penetration is= 0.15331 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24267 The RRMSE value at dipole order= 0.04933 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23722 The RRMSE value at dipole order with cloud penetration= 0.04823 ****************************************************** 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.