648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.816300 0.000000 0.000000 }, { 0.000000 27.581400 0.000000 }, { 0.000000 0.000000 44.236000 }] Zn 4.960604 1.212478 3.906481 0.437911 Zn 5.272300 14.484372 3.790140 0.455354 Zn 4.332515 6.612365 36.285021 0.466771 Zn 8.855696 12.578222 26.024481 0.437915 Zn 8.544000 26.887728 25.908140 0.455352 Zn 9.483785 7.178335 14.167021 0.466770 Zn 11.868754 26.368922 18.211519 0.437910 Zn 12.180450 13.097028 18.327860 0.455355 Zn 11.240665 20.969035 30.068979 0.466772 Zn 1.947546 15.003178 40.329519 0.437913 Zn 1.635850 0.693672 40.445860 0.455358 Zn 2.575635 20.403065 7.950979 0.466773 Zn 8.855696 26.368922 40.329519 0.437913 Zn 8.544000 13.097028 40.445860 0.455358 Zn 9.483785 20.969035 7.950979 0.466773 Zn 4.960604 15.003178 18.211519 0.437911 Zn 5.272300 0.693672 18.327860 0.455356 Zn 4.332515 20.403065 30.068979 0.466772 Zn 1.947546 1.212478 26.024481 0.437915 Zn 1.635850 14.484372 25.908140 0.455352 Zn 2.575635 6.612365 14.167021 0.466771 Zn 11.868754 12.578222 3.906481 0.437911 Zn 12.180450 26.887728 3.790140 0.455354 Zn 11.240665 7.178335 36.285021 0.466771 H 13.577278 1.023270 42.754094 0.087508 H 11.359762 1.812098 43.152218 0.117061 H 13.281609 2.231335 39.002881 0.094140 H 11.140083 2.956726 39.308110 0.128289 H 7.303296 6.021020 36.972449 0.085368 H 8.481827 4.939829 38.582639 0.123240 H 3.894815 5.188061 38.764007 0.091495 H 5.067819 4.084805 40.524600 0.136027 H 4.147653 2.018958 1.145712 0.085048 H 5.100978 2.711252 43.399940 0.134672 H 7.531265 0.612307 2.556841 0.098440 H 8.678018 1.334940 0.614880 0.120903 H 6.112331 2.278224 6.533657 0.105557 H 6.561361 4.269601 7.475884 0.124226 H 5.215653 4.098596 3.100944 0.103190 H 5.637050 6.142378 4.025476 0.126475 H 5.486453 11.515234 3.069978 0.094495 H 5.866401 9.501792 4.118372 0.125643 H 6.090225 13.462481 6.480574 0.102824 H 6.546163 11.515234 7.555509 0.131518 H 8.654530 9.328029 12.399351 0.094183 H 7.795156 9.647974 10.191974 0.134664 H 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8.042736 32.190537 0.128980 H 6.669128 26.558130 23.599906 0.087512 H 4.451612 25.769302 23.201782 0.117064 H 6.373459 25.350065 27.351119 0.094141 H 4.231933 24.624674 27.045890 0.128290 H 0.395146 21.560380 29.381551 0.085367 H 1.573677 22.641571 27.771361 0.123239 H 10.802965 22.393339 27.589993 0.091493 H 11.975969 23.496595 25.829400 0.136029 H 11.055803 25.562442 20.972288 0.085046 H 12.009128 24.870148 22.954060 0.134669 H 0.623115 26.969093 19.561159 0.098438 H 1.769868 26.246460 21.503120 0.120900 H 13.020481 25.303176 15.584343 0.105552 H 13.469511 23.311799 14.642116 0.124223 H 12.123803 23.482804 19.017056 0.103187 H 12.545200 21.439022 18.092524 0.126472 H 12.394603 16.066165 19.048022 0.094492 H 12.774551 18.079608 17.999628 0.125641 H 12.998375 14.118919 15.637426 0.102826 H 13.454313 16.066165 14.562491 0.131520 H 1.746380 18.253371 9.718649 0.094182 H 0.887006 17.933426 11.926026 0.134670 H 0.874572 22.026506 9.846934 0.090395 H 0.088424 21.833436 12.045463 0.128980 H 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13.281609 16.022035 27.351119 0.094141 H 11.140083 16.747426 27.045890 0.128290 H 7.303296 19.811720 29.381551 0.085367 H 8.481827 18.730529 27.771361 0.123239 H 3.894815 18.978761 27.589993 0.091493 H 5.067819 17.875505 25.829400 0.136029 H 4.147653 15.809658 20.972288 0.085047 H 5.100978 16.501952 22.954060 0.134670 H 7.531265 14.403007 19.561159 0.098438 H 8.678018 15.125640 21.503120 0.120900 H 6.112331 16.068924 15.584343 0.105553 H 6.561361 18.060301 14.642116 0.124223 H 5.215653 17.889296 19.017056 0.103188 H 5.637050 19.933078 18.092524 0.126473 H 5.486453 25.305934 19.048022 0.094492 H 5.866401 23.292492 17.999628 0.125641 H 6.090225 27.253181 15.637426 0.102826 H 6.546163 25.305934 14.562491 0.131521 H 8.654530 23.118729 9.718649 0.094182 H 7.795156 23.438674 11.926026 0.134670 H 7.782722 19.345594 9.846934 0.090395 H 6.996574 19.538664 12.045463 0.128980 H 7.147172 1.023270 20.636094 0.087507 H 9.364688 1.812098 21.034218 0.117060 H 7.442841 2.231335 16.884881 0.094142 H 9.584367 2.956726 17.190110 0.128292 H 13.421154 6.021020 14.854449 0.085369 H 12.242623 4.939829 16.464639 0.123240 H 3.013335 5.188061 16.646007 0.091492 H 1.840331 4.084805 18.406600 0.136027 H 2.760497 2.018958 23.263712 0.085047 H 1.807172 2.711252 21.281940 0.134673 H 13.193185 0.612307 24.674841 0.098439 H 12.046432 1.334940 22.732880 0.120902 H 0.795819 2.278224 28.651657 0.105544 H 0.346789 4.269601 29.593884 0.124218 H 1.692497 4.098596 25.218944 0.103188 H 1.271100 6.142378 26.143476 0.126470 H 1.421697 11.515234 25.187978 0.094494 H 1.041749 9.501792 26.236372 0.125640 H 0.817925 13.462481 28.598574 0.102827 H 0.361987 11.515234 29.673509 0.131518 H 12.069920 9.328029 34.517351 0.094186 H 12.929294 9.647974 32.309974 0.134668 H 12.941728 5.554894 34.389066 0.090396 H 13.727876 5.747964 32.190537 0.128980 H 6.669128 12.767430 42.754094 0.087508 H 4.451612 11.978602 43.152218 0.117060 H 6.373459 11.559365 39.002881 0.094140 H 4.231933 10.833974 39.308110 0.128289 H 0.395146 7.769680 36.972449 0.085368 H 1.573677 8.850871 38.582639 0.123240 H 10.802965 8.602639 38.764007 0.091495 H 11.975969 9.705895 40.524600 0.136027 H 11.055803 11.771742 1.145712 0.085048 H 12.009128 11.079448 43.399940 0.134672 H 0.623115 13.178393 2.556841 0.098440 H 1.769868 12.455760 0.614880 0.120903 H 13.020481 11.512476 6.533657 0.105556 H 13.469511 9.521099 7.475884 0.124226 H 12.123803 9.692104 3.100944 0.103190 H 12.545200 7.648322 4.025476 0.126475 H 12.394603 2.275466 3.069978 0.094495 H 12.774551 4.288908 4.118372 0.125643 H 12.998375 0.328219 6.480574 0.102824 H 13.454313 2.275466 7.555509 0.131517 H 1.746380 4.462671 12.399351 0.094183 H 0.887006 4.142726 10.191974 0.134664 H 0.874572 8.235806 12.271066 0.090396 H 0.088424 8.042736 10.072537 0.128978 C 13.078510 1.417684 42.046318 0.097738 C 11.743855 1.889326 42.285192 -0.149927 C 12.879555 2.126526 39.856636 0.083104 C 11.616745 2.567828 40.033580 -0.128610 C 11.029552 2.451986 41.272188 0.061505 C 9.595420 2.807787 41.484521 0.369771 C 6.828015 5.607299 37.684648 0.097349 C 7.534028 4.972926 38.644570 -0.131289 C 4.841232 5.135657 38.719771 0.096646 C 5.525138 4.465429 39.781435 -0.143216 C 6.955125 4.407508 39.648727 0.068806 C 7.688771 3.764861 40.736932 0.368243 C 5.084398 1.908633 1.030699 0.084523 C 5.632906 2.316838 44.081174 -0.145508 C 7.069801 1.086707 1.875606 0.080745 C 7.744036 1.492154 0.703352 -0.149201 C 7.040786 2.121010 43.904230 0.053847 C 7.708114 2.609200 42.705434 0.367723 C 6.005946 3.069810 6.020520 0.099337 C 6.247731 4.266843 6.582317 -0.139254 C 5.479545 4.148243 4.012205 0.071649 C 5.714422 5.367340 4.569579 -0.146808 C 6.077790 5.519038 5.954166 0.053069 C 6.246349 6.735378 6.635400 0.372493 C 5.681263 11.509718 3.998934 0.093241 C 5.885744 10.301653 4.627086 -0.140079 C 6.043250 12.648830 5.993978 0.093882 C 6.276745 11.490411 6.648671 -0.137245 C 6.122003 10.235458 5.993978 0.048600 C 6.293325 8.980504 6.684060 0.378273 C 8.331229 8.575057 11.917178 0.096056 C 7.808973 8.787434 10.594522 -0.164117 C 7.836605 6.398885 11.833130 0.105933 C 7.333692 6.514727 10.523744 -0.153102 C 7.329547 7.673145 9.930982 0.057335 C 6.819726 7.830359 8.519854 0.390049 C 0.737790 12.373016 19.928318 0.097737 C 2.072445 11.901374 20.167192 -0.149928 C 0.936745 11.664174 17.738636 0.083105 C 2.199555 11.222872 17.915580 -0.128608 C 2.786748 11.338714 19.154188 0.061505 C 4.220880 10.982913 19.366521 0.369772 C 6.988285 8.183401 15.566648 0.097351 C 6.282272 8.817774 16.526570 -0.131290 C 8.975068 8.655043 16.601771 0.096645 C 8.291162 9.325271 17.663435 -0.143221 C 6.861175 9.383192 17.530727 0.068802 C 6.127529 10.025839 18.618932 0.368245 C 8.731902 11.882067 23.148699 0.084521 C 8.183394 11.473862 21.963174 -0.145509 C 6.746499 12.703993 23.993606 0.080743 C 6.072264 12.298546 22.821352 -0.149201 C 6.775514 11.669690 21.786230 0.053849 C 6.108186 11.181500 20.587434 0.367722 C 7.810354 10.720890 28.138520 0.099337 C 7.568569 9.523857 28.700317 -0.139256 C 8.336755 9.642457 26.130205 0.071651 C 8.101878 8.423360 26.687579 -0.146808 C 7.738510 8.271662 28.072166 0.053067 C 7.569951 7.055322 28.753400 0.372490 C 8.135037 2.280982 26.116934 0.093242 C 7.930556 3.489047 26.745086 -0.140076 C 7.773050 1.141870 28.111978 0.093880 C 7.539555 2.300289 28.766671 -0.137249 C 7.694297 3.555242 28.111978 0.048601 C 7.522975 4.810196 28.802060 0.378270 C 5.485071 5.215643 34.035178 0.096058 C 6.007327 5.003266 32.712522 -0.164113 C 5.979695 7.391815 33.951130 0.105932 C 6.482608 7.275973 32.641744 -0.153100 C 6.486753 6.117555 32.048982 0.057338 C 6.996574 5.960341 30.637854 0.390048 C 6.170360 26.163716 24.307682 0.097739 C 4.835705 25.692074 24.068808 -0.149926 C 5.971405 25.454874 26.497364 0.083105 C 4.708595 25.013572 26.320420 -0.128610 C 4.121402 25.129414 25.081812 0.061505 C 2.687270 24.773613 24.869479 0.369770 C 13.736165 21.974101 28.669352 0.097351 C 0.625878 22.608474 27.709430 -0.131291 C 11.749382 22.445743 27.634229 0.096647 C 12.433288 23.115971 26.572565 -0.143220 C 0.046975 23.173892 26.705273 0.068801 C 0.780621 23.816539 25.617068 0.368243 C 11.992548 25.672767 21.087301 0.084523 C 12.541056 25.264562 22.272826 -0.145511 C 0.161651 26.494693 20.242394 0.080746 C 0.835886 26.089246 21.414648 -0.149203 C 0.132636 25.460390 22.449770 0.053843 C 0.799964 24.972200 23.648566 0.367726 C 12.914096 24.511590 16.097480 0.099339 C 13.155881 23.314557 15.535683 -0.139254 C 12.387695 23.433157 18.105795 0.071650 C 12.622572 22.214060 17.548421 -0.146808 C 12.985940 22.062362 16.163834 0.053068 C 13.154499 20.846022 15.482600 0.372493 C 12.589413 16.071682 18.119066 0.093244 C 12.793894 17.279747 17.490914 -0.140077 C 12.951400 14.932570 16.124022 0.093883 C 13.184895 16.090989 15.469329 -0.137246 C 13.030153 17.345942 16.124022 0.048600 C 13.201475 18.600896 15.433940 0.378273 C 1.423079 19.006343 10.200822 0.096057 C 0.900823 18.793966 11.523478 -0.164117 C 0.928455 21.182515 10.284870 0.105933 C 0.425542 21.066673 11.594256 -0.153101 C 0.421397 19.908255 12.187018 0.057336 C 13.727876 19.751041 13.598146 0.390050 C 7.645940 15.208384 2.189682 0.097740 C 8.980595 15.680026 1.950808 -0.149926 C 7.844895 15.917226 4.379364 0.083107 C 9.107705 16.358528 4.202420 -0.128609 C 9.694898 16.242686 2.963812 0.061506 C 11.129030 16.598487 2.751479 0.369770 C 0.080135 19.397999 6.551352 0.097350 C 13.190422 18.763626 5.591430 -0.131291 C 2.066918 18.926357 5.516229 0.096646 C 1.383012 18.256129 4.454565 -0.143222 C 13.769325 18.198208 4.587273 0.068803 C 13.035679 17.555561 3.499068 0.368243 C 1.823752 15.699333 43.205301 0.084523 C 1.275244 16.107538 0.154826 -0.145512 C 13.654649 14.877407 42.360394 0.080746 C 12.980414 15.282854 43.532648 -0.149203 C 13.683664 15.911710 0.331770 0.053846 C 13.016336 16.399900 1.530566 0.367723 C 0.902204 16.860510 38.215480 0.099337 C 0.660419 18.057543 37.653683 -0.139255 C 1.428605 17.938943 40.223795 0.071652 C 1.193728 19.158040 39.666421 -0.146806 C 0.830360 19.309738 38.281834 0.053067 C 0.661801 20.526078 37.600600 0.372496 C 1.226887 25.300418 40.237066 0.093245 C 1.022406 24.092353 39.608914 -0.140075 C 0.864900 26.439530 38.242022 0.093882 C 0.631405 25.281111 37.587329 -0.137244 C 0.786147 24.026158 38.242022 0.048597 C 0.614825 22.771204 37.551940 0.378276 C 12.393221 22.365757 32.318822 0.096056 C 12.915477 22.578134 33.641478 -0.164114 C 12.887845 20.189585 32.402870 0.105932 C 13.390758 20.305427 33.712256 -0.153102 C 13.394903 21.463845 34.305018 0.057339 C 0.088424 21.621059 35.716146 0.390049 C 0.737790 26.163716 2.189682 0.097740 C 2.072445 25.692074 1.950808 -0.149926 C 0.936745 25.454874 4.379364 0.083107 C 2.199555 25.013572 4.202420 -0.128609 C 2.786748 25.129414 2.963812 0.061506 C 4.220880 24.773613 2.751479 0.369770 C 6.988285 21.974101 6.551352 0.097350 C 6.282272 22.608474 5.591430 -0.131291 C 8.975068 22.445743 5.516229 0.096646 C 8.291162 23.115971 4.454565 -0.143222 C 6.861175 23.173892 4.587273 0.068803 C 6.127529 23.816539 3.499068 0.368243 C 8.731902 25.672767 43.205301 0.084523 C 8.183394 25.264562 0.154826 -0.145512 C 6.746499 26.494693 42.360394 0.080746 C 6.072264 26.089246 43.532648 -0.149203 C 6.775514 25.460390 0.331770 0.053846 C 6.108186 24.972200 1.530566 0.367723 C 7.810354 24.511590 38.215480 0.099337 C 7.568569 23.314557 37.653683 -0.139255 C 8.336755 23.433157 40.223795 0.071652 C 8.101878 22.214060 39.666421 -0.146806 C 7.738510 22.062362 38.281834 0.053067 C 7.569951 20.846022 37.600600 0.372496 C 8.135037 16.071682 40.237066 0.093245 C 7.930556 17.279747 39.608914 -0.140075 C 7.773050 14.932570 38.242022 0.093882 C 7.539555 16.090989 37.587329 -0.137244 C 7.694297 17.345942 38.242022 0.048597 C 7.522975 18.600896 37.551940 0.378276 C 5.485071 19.006343 32.318822 0.096056 C 6.007327 18.793966 33.641478 -0.164114 C 5.979695 21.182515 32.402870 0.105932 C 6.482608 21.066673 33.712256 -0.153102 C 6.486753 19.908255 34.305018 0.057339 C 6.996574 19.751041 35.716146 0.390049 C 13.078510 15.208384 24.307682 0.097739 C 11.743855 15.680026 24.068808 -0.149926 C 12.879555 15.917226 26.497364 0.083105 C 11.616745 16.358528 26.320420 -0.128610 C 11.029552 16.242686 25.081812 0.061505 C 9.595420 16.598487 24.869479 0.369771 C 6.828015 19.397999 28.669352 0.097351 C 7.534028 18.763626 27.709430 -0.131291 C 4.841232 18.926357 27.634229 0.096647 C 5.525138 18.256129 26.572565 -0.143220 C 6.955125 18.198208 26.705273 0.068801 C 7.688771 17.555561 25.617068 0.368243 C 5.084398 15.699333 21.087301 0.084523 C 5.632906 16.107538 22.272826 -0.145511 C 7.069801 14.877407 20.242394 0.080746 C 7.744036 15.282854 21.414648 -0.149202 C 7.040786 15.911710 22.449770 0.053843 C 7.708114 16.399900 23.648566 0.367726 C 6.005946 16.860510 16.097480 0.099339 C 6.247731 18.057543 15.535683 -0.139254 C 5.479545 17.938943 18.105795 0.071650 C 5.714422 19.158040 17.548421 -0.146808 C 6.077790 19.309738 16.163834 0.053067 C 6.246349 20.526078 15.482600 0.372493 C 5.681263 25.300418 18.119066 0.093244 C 5.885744 24.092353 17.490914 -0.140077 C 6.043250 26.439530 16.124022 0.093882 C 6.276745 25.281111 15.469329 -0.137246 C 6.122003 24.026158 16.124022 0.048601 C 6.293325 22.771204 15.433940 0.378273 C 8.331229 22.365757 10.200822 0.096056 C 7.808973 22.578134 11.523478 -0.164117 C 7.836605 20.189585 10.284870 0.105933 C 7.333692 20.305427 11.594256 -0.153101 C 7.329547 21.463845 12.187018 0.057336 C 6.819726 21.621059 13.598146 0.390049 C 7.645940 1.417684 19.928318 0.097737 C 8.980595 1.889326 20.167192 -0.149928 C 7.844895 2.126526 17.738636 0.083106 C 9.107705 2.567828 17.915580 -0.128608 C 9.694898 2.451986 19.154188 0.061505 C 11.129030 2.807787 19.366521 0.369772 C 0.080135 5.607299 15.566648 0.097351 C 13.190422 4.972926 16.526570 -0.131290 C 2.066918 5.135657 16.601771 0.096645 C 1.383012 4.465429 17.663435 -0.143222 C 13.769325 4.407508 17.530727 0.068802 C 13.035679 3.764861 18.618932 0.368245 C 1.823752 1.908633 23.148699 0.084521 C 1.275244 2.316838 21.963174 -0.145509 C 13.654649 1.086707 23.993606 0.080743 C 12.980414 1.492154 22.821352 -0.149201 C 13.683664 2.121010 21.786230 0.053850 C 13.016336 2.609200 20.587434 0.367721 C 0.902204 3.069810 28.138520 0.099337 C 0.660419 4.266843 28.700317 -0.139256 C 1.428605 4.148243 26.130205 0.071651 C 1.193728 5.367340 26.687579 -0.146807 C 0.830360 5.519038 28.072166 0.053067 C 0.661801 6.735378 28.753400 0.372490 C 1.226887 11.509718 26.116934 0.093242 C 1.022406 10.301653 26.745086 -0.140076 C 0.864900 12.648830 28.111978 0.093880 C 0.631405 11.490411 28.766671 -0.137249 C 0.786147 10.235458 28.111978 0.048601 C 0.614825 8.980504 28.802060 0.378270 C 12.393221 8.575057 34.035178 0.096058 C 12.915477 8.787434 32.712522 -0.164112 C 12.887845 6.398885 33.951130 0.105932 C 13.390758 6.514727 32.641744 -0.153100 C 13.394903 7.673145 32.048982 0.057338 C 0.088424 7.830359 30.637854 0.390048 C 6.170360 12.373016 42.046318 0.097738 C 4.835705 11.901374 42.285192 -0.149927 C 5.971405 11.664174 39.856636 0.083104 C 4.708595 11.222872 40.033580 -0.128610 C 4.121402 11.338714 41.272188 0.061505 C 2.687270 10.982913 41.484521 0.369771 C 13.736165 8.183401 37.684648 0.097349 C 0.625878 8.817774 38.644570 -0.131290 C 11.749382 8.655043 38.719771 0.096646 C 12.433288 9.325271 39.781435 -0.143216 C 0.046975 9.383192 39.648727 0.068806 C 0.780621 10.025839 40.736932 0.368242 C 11.992548 11.882067 1.030699 0.084523 C 12.541056 11.473862 44.081174 -0.145508 C 0.161651 12.703993 1.875606 0.080745 C 0.835886 12.298546 0.703352 -0.149201 C 0.132636 11.669690 43.904230 0.053847 C 0.799964 11.181500 42.705434 0.367723 C 12.914096 10.720890 6.020520 0.099338 C 13.155881 9.523857 6.582317 -0.139254 C 12.387695 9.642457 4.012205 0.071649 C 12.622572 8.423360 4.569579 -0.146808 C 12.985940 8.271662 5.954166 0.053069 C 13.154499 7.055322 6.635400 0.372493 C 12.589413 2.280982 3.998934 0.093241 C 12.793894 3.489047 4.627086 -0.140079 C 12.951400 1.141870 5.993978 0.093882 C 13.184895 2.300289 6.648671 -0.137245 C 13.030153 3.555242 5.993978 0.048600 C 13.201475 4.810196 6.684060 0.378273 C 1.423079 5.215643 11.917178 0.096056 C 0.900823 5.003266 10.594522 -0.164117 C 0.928455 7.391815 11.833130 0.105933 C 0.425542 7.275973 10.523744 -0.153102 C 0.421397 6.117555 9.930982 0.057335 C 13.727876 5.960341 8.519854 0.390049 I 6.165248 26.988124 5.211443 -0.431963 I 2.441202 1.456850 3.745020 -0.463964 I 4.221294 13.979908 1.510659 -0.444812 I 4.081611 15.819864 5.567985 -0.444710 I 4.223090 9.112895 36.775156 -0.461933 I 2.163771 5.326796 35.958117 -0.454027 I 7.651052 14.383976 27.329443 -0.431941 I 11.375098 12.333850 25.863020 -0.463937 I 9.595006 27.392192 23.628659 -0.444823 I 9.734689 25.552236 27.685985 -0.444722 I 9.593210 4.677805 14.657156 -0.461978 I 11.652529 8.463904 13.840117 -0.454049 I 13.073398 0.593276 16.906557 -0.431977 I 9.349352 26.124550 18.372980 -0.463983 I 11.129444 13.601492 20.607341 -0.444828 I 10.989761 11.761536 16.550015 -0.444695 I 11.131240 18.468505 29.578844 -0.461955 I 9.071921 22.254604 30.395883 -0.454039 I 0.742902 13.197424 39.024557 -0.432008 I 4.466948 15.247550 40.490980 -0.463994 I 2.686856 0.189208 42.725341 -0.444834 I 2.826539 2.029164 38.668015 -0.444725 I 2.685060 22.903595 7.460844 -0.461956 I 4.744379 19.117496 8.277883 -0.454054 I 7.651052 0.593276 39.024557 -0.432008 I 11.375098 26.124550 40.490980 -0.463995 I 9.595006 13.601492 42.725341 -0.444834 I 9.734689 11.761536 38.668015 -0.444725 I 9.593210 18.468505 7.460844 -0.461958 I 11.652529 22.254604 8.277883 -0.454054 I 6.165248 13.197424 16.906557 -0.431985 I 2.441202 15.247550 18.372980 -0.463983 I 4.221294 0.189208 20.607341 -0.444827 I 4.081611 2.029164 16.550015 -0.444695 I 4.223090 22.903595 29.578844 -0.461956 I 2.163771 19.117496 30.395883 -0.454039 I 0.742902 26.988124 27.329443 -0.431938 I 4.466948 1.456850 25.863020 -0.463930 I 2.686856 13.979908 23.628659 -0.444824 I 2.826539 15.819864 27.685985 -0.444722 I 2.685060 9.112895 14.657156 -0.461976 I 4.744379 5.326796 13.840117 -0.454048 I 13.073398 14.383976 5.211443 -0.431962 I 9.349352 12.333850 3.745020 -0.463963 I 11.129444 27.392192 1.510659 -0.444812 I 10.989761 25.552236 5.567985 -0.444710 I 11.131240 4.677805 36.775156 -0.461933 I 9.071921 8.463904 35.958117 -0.454026 N 13.609056 1.533526 40.847522 -0.173078 N 5.438096 5.690043 37.684648 -0.171520 N 5.766924 1.379070 2.012738 -0.166458 N 9.024807 3.549726 40.546718 -0.365887 N 6.988285 3.287703 41.798596 -0.388292 N 8.995793 2.289256 42.577150 -0.380783 N 5.614944 2.984307 4.733252 -0.163363 N 5.746199 12.698477 4.662474 -0.154993 N 8.383731 7.419397 12.478976 -0.151812 N 6.105423 7.874490 5.954166 -0.389502 N 6.687089 8.988778 7.980174 -0.384933 N 6.633206 6.660908 7.918244 -0.393834 N 0.207244 12.257174 18.729522 -0.173080 N 8.378204 8.100657 15.566648 -0.171518 N 8.049376 12.411630 24.130738 -0.166462 N 4.791493 10.240974 18.428718 -0.365885 N 6.828015 10.502997 19.680596 -0.388295 N 4.820507 11.501444 20.459150 -0.380787 N 8.201356 10.806393 26.851252 -0.163367 N 8.070101 1.092223 26.780474 -0.154993 N 5.432569 6.371303 34.596976 -0.151814 N 7.710877 5.916210 28.072166 -0.389497 N 7.129211 4.801922 30.098174 -0.384938 N 7.183094 7.129792 30.036244 -0.393837 N 6.700906 26.047874 25.506478 -0.173078 N 12.346246 21.891357 28.669352 -0.171519 N 12.675074 26.202330 20.105262 -0.166456 N 2.116657 24.031674 25.807282 -0.365890 N 0.080135 24.293697 24.555404 -0.388292 N 2.087643 25.292144 23.776850 -0.380783 N 12.523094 24.597093 17.384748 -0.163361 N 12.654349 14.882923 17.455526 -0.154992 N 1.475581 20.162003 9.639024 -0.151814 N 13.013573 19.706910 16.163834 -0.389498 N 13.595239 18.592622 14.137826 -0.384934 N 13.541356 20.920492 14.199756 -0.393834 N 7.115394 15.324226 3.388478 -0.173079 N 1.470054 19.480743 6.551352 -0.171518 N 1.141226 15.169770 42.223262 -0.166458 N 11.699643 17.340426 3.689282 -0.365886 N 13.736165 17.078403 2.437404 -0.388293 N 11.728657 16.079956 1.658850 -0.380783 N 1.293206 16.775007 39.502748 -0.163359 N 1.161951 26.489177 39.573526 -0.154991 N 12.340719 21.210097 31.757024 -0.151813 N 0.802727 21.665190 38.281834 -0.389495 N 0.221061 22.779478 36.255826 -0.384935 N 0.274944 20.451608 36.317756 -0.393838 N 0.207244 26.047874 3.388478 -0.173079 N 8.378204 21.891357 6.551352 -0.171518 N 8.049376 26.202330 42.223262 -0.166458 N 4.791493 24.031674 3.689282 -0.365886 N 6.828015 24.293697 2.437404 -0.388293 N 4.820507 25.292144 1.658850 -0.380783 N 8.201356 24.597093 39.502748 -0.163359 N 8.070101 14.882923 39.573526 -0.154991 N 5.432569 20.162003 31.757024 -0.151813 N 7.710877 19.706910 38.281834 -0.389495 N 7.129211 18.592622 36.255826 -0.384934 N 7.183094 20.920492 36.317756 -0.393838 N 13.609056 15.324226 25.506478 -0.173078 N 5.438096 19.480743 28.669352 -0.171519 N 5.766924 15.169770 20.105262 -0.166456 N 9.024807 17.340426 25.807282 -0.365890 N 6.988285 17.078403 24.555404 -0.388292 N 8.995793 16.079956 23.776850 -0.380783 N 5.614944 16.775007 17.384748 -0.163361 N 5.746199 26.489177 17.455526 -0.154992 N 8.383731 21.210097 9.639024 -0.151814 N 6.105423 21.665190 16.163834 -0.389498 N 6.687089 22.779478 14.137826 -0.384933 N 6.633206 20.451608 14.199756 -0.393834 N 7.115394 1.533526 18.729522 -0.173081 N 1.470054 5.690043 15.566648 -0.171518 N 1.141226 1.379070 24.130738 -0.166462 N 11.699643 3.549726 18.428718 -0.365885 N 13.736165 3.287703 19.680596 -0.388295 N 11.728657 2.289256 20.459150 -0.380787 N 1.293206 2.984307 26.851252 -0.163367 N 1.161951 12.698477 26.780474 -0.154993 N 12.340719 7.419397 34.596976 -0.151814 N 0.802727 7.874490 28.072166 -0.389497 N 0.221061 8.988778 30.098174 -0.384937 N 0.274944 6.660908 30.036244 -0.393837 N 6.700906 12.257174 40.847522 -0.173078 N 12.346246 8.100657 37.684648 -0.171520 N 12.675074 12.411630 2.012738 -0.166458 N 2.116657 10.240974 40.546718 -0.365887 N 0.080135 10.502997 41.798596 -0.388292 N 2.087643 11.501444 42.577150 -0.380783 N 12.523094 10.806393 4.733252 -0.163363 N 12.654349 1.092223 4.662474 -0.154993 N 1.475581 6.371303 12.478976 -0.151812 N 13.013573 5.916210 5.954166 -0.389502 N 13.595239 4.801922 7.980174 -0.384933 N 13.541356 7.129792 7.918244 -0.393834 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 4.960604 1.212478 3.906481 0.437911 134.110133 0.33539762E+04 0.12421463E+06 21.392267 18.881139 0.326815 1.851543 0.998636 60.541237 181.726507 0.414921 0.398591 -1.138266 -0.015157 -0.015067 -0.002847 0.021561 0.011088 0.009909 0.003551 -0.012356 0.006610 -0.016561 -0.000078 0.016638 24.499672 22.102786 2.265226 -2.490428 27.215278 5.136610 24.180953 -0.000002 2 Zn 5.272300 14.484372 3.790140 0.455354 141.414838 0.32394056E+04 0.11897944E+06 22.216204 18.613445 0.294304 1.847523 0.998404 59.941379 179.406312 0.415796 0.401069 -1.136065 0.001559 -0.001920 -0.013756 0.013976 -0.007997 0.025617 0.016596 0.003459 0.090509 -0.036491 -0.007880 0.044371 26.817141 32.686266 -0.571992 -0.112709 26.931174 -3.531406 20.833984 -0.000001 3 Zn 4.332515 6.612365 36.285021 0.466771 137.992373 0.31847599E+04 0.11638881E+06 21.739869 18.384605 0.278850 1.848423 0.998410 59.267126 176.513364 0.421122 0.397982 -1.139114 -0.003515 0.002143 0.012427 0.013091 0.021869 -0.031018 -0.006331 -0.018019 0.012903 -0.039676 -0.000033 0.039709 26.254454 25.088482 -3.616226 -0.445710 20.897384 -2.042896 32.777495 0.000004 4 Zn 8.855696 12.578222 26.024481 0.437915 134.109894 0.33539732E+04 0.12421449E+06 21.392233 18.881130 0.326814 1.851543 0.998636 60.541208 181.726382 0.414921 0.398591 -1.138266 0.015155 0.015067 -0.002849 0.021559 0.011086 -0.009913 -0.003553 -0.012356 0.006598 -0.016560 -0.000080 0.016640 24.499619 22.102748 2.265228 2.490418 27.215165 -5.136631 24.180944 0.000001 5 Zn 8.544000 26.887728 25.908140 0.455352 141.414591 0.32393982E+04 0.11897911E+06 22.216185 18.613428 0.294303 1.847523 0.998404 59.941309 179.406086 0.415796 0.401070 -1.136065 -0.001558 0.001917 -0.013756 0.013976 -0.008000 -0.025614 -0.016594 0.003453 0.090496 -0.036490 -0.007874 0.044364 26.817120 32.686232 -0.571983 0.112702 26.931167 3.531415 20.833962 0.000001 6 Zn 9.483785 7.178335 14.167021 0.466770 137.991381 0.31847313E+04 0.11638749E+06 21.739757 18.384513 0.278862 1.848428 0.998410 59.266874 176.512303 0.421124 0.397981 -1.139114 0.003515 -0.002146 0.012427 0.013091 0.021866 0.031017 0.006332 -0.018006 0.012914 -0.039670 -0.000038 0.039707 26.254313 25.088324 -3.616212 0.445694 20.897293 2.042871 32.777322 -0.000003 7 Zn 11.868754 26.368922 18.211519 0.437910 134.109442 0.33539583E+04 0.12421381E+06 21.392194 18.881093 0.326814 1.851544 0.998636 60.541081 181.725931 0.414922 0.398591 -1.138265 -0.015159 0.015070 0.002846 0.021564 -0.011092 -0.009907 0.003553 -0.012360 0.006613 -0.016563 -0.000079 0.016642 24.499574 22.102708 -2.265215 2.490405 27.215146 5.136602 24.180868 -0.000000 8 Zn 12.180450 13.097028 18.327860 0.455355 141.413934 0.32393809E+04 0.11897829E+06 22.216113 18.613376 0.294309 1.847526 0.998404 59.941145 179.405359 0.415797 0.401069 -1.136065 0.001558 0.001921 0.013759 0.013980 0.008000 -0.025616 0.016597 0.003462 0.090500 -0.036493 -0.007875 0.044368 26.817024 32.686128 0.571984 0.112722 26.931051 -3.531398 20.833894 -0.000001 9 Zn 11.240665 20.969035 30.068979 0.466772 137.991554 0.31847357E+04 0.11638770E+06 21.739796 18.384544 0.278851 1.848425 0.998410 59.266873 176.512394 0.421123 0.397982 -1.139114 -0.003516 -0.002146 -0.012428 0.013093 -0.021869 0.031019 -0.006330 -0.018013 0.012906 -0.039675 -0.000034 0.039709 26.254364 25.088374 3.616218 0.445712 20.897340 -2.042873 32.777377 0.000003 10 Zn 1.947546 15.003178 40.329519 0.437913 134.109105 0.33539449E+04 0.12421319E+06 21.392175 18.881065 0.326810 1.851544 0.998636 60.540945 181.725475 0.414922 0.398592 -1.138265 0.015159 -0.015070 0.002844 0.021563 -0.011091 0.009906 -0.003552 -0.012357 0.006618 -0.016562 -0.000078 0.016639 24.499557 22.102677 -2.265214 -2.490416 27.215185 -5.136552 24.180810 0.000001 11 Zn 1.635850 0.693672 40.445860 0.455358 141.413304 0.32393637E+04 0.11897751E+06 22.216051 18.613330 0.294306 1.847526 0.998404 59.940988 179.404777 0.415797 0.401070 -1.136065 -0.001556 -0.001920 0.013757 0.013978 0.007999 0.025613 -0.016596 0.003468 0.090495 -0.036490 -0.007876 0.044366 26.816945 32.686051 0.571968 -0.112714 26.930949 3.531376 20.833834 0.000003 12 Zn 2.575635 20.403065 7.950979 0.466773 137.991185 0.31847258E+04 0.11638724E+06 21.739751 18.384510 0.278854 1.848426 0.998410 59.266800 176.512081 0.421123 0.397982 -1.139114 0.003516 0.002146 -0.012426 0.013091 -0.021866 -0.031015 0.006332 -0.018017 0.012907 -0.039672 -0.000034 0.039705 26.254305 25.088321 3.616212 -0.445688 20.897283 2.042881 32.777312 0.000000 13 Zn 8.855696 26.368922 40.329519 0.437913 134.109101 0.33539447E+04 0.12421318E+06 21.392174 18.881064 0.326811 1.851544 0.998636 60.540944 181.725469 0.414922 0.398592 -1.138265 0.015159 0.015070 0.002844 0.021564 0.011091 0.009906 0.003552 -0.012357 0.006618 -0.016562 -0.000078 0.016639 24.499556 22.102676 2.265214 -2.490415 27.215184 5.136552 24.180809 0.000001 14 Zn 8.544000 13.097028 40.445860 0.455358 141.413285 0.32393633E+04 0.11897748E+06 22.216049 18.613329 0.294306 1.847526 0.998404 59.940984 179.404760 0.415797 0.401070 -1.136065 -0.001555 0.001920 0.013757 0.013978 -0.007999 0.025613 0.016596 0.003468 0.090495 -0.036490 -0.007876 0.044365 26.816942 32.686048 -0.571968 -0.112713 26.930946 -3.531376 20.833831 0.000003 15 Zn 9.483785 20.969035 7.950979 0.466773 137.991150 0.31847248E+04 0.11638720E+06 21.739746 18.384506 0.278854 1.848427 0.998410 59.266792 176.512043 0.421124 0.397982 -1.139114 0.003516 -0.002146 -0.012426 0.013091 0.021866 -0.031014 -0.006332 -0.018017 0.012908 -0.039671 -0.000034 0.039705 26.254300 25.088316 -3.616212 -0.445687 20.897279 -2.042880 32.777305 0.000000 16 Zn 4.960604 15.003178 18.211519 0.437911 134.109502 0.33539592E+04 0.12421384E+06 21.392198 18.881091 0.326816 1.851545 0.998636 60.541100 181.725983 0.414922 0.398591 -1.138266 -0.015159 -0.015070 0.002847 0.021564 0.011092 -0.009907 -0.003553 -0.012360 0.006611 -0.016563 -0.000079 0.016642 24.499581 22.102712 2.265215 2.490404 27.215157 -5.136605 24.180873 -0.000001 17 Zn 5.272300 0.693672 18.327860 0.455356 141.413957 0.32393815E+04 0.11897832E+06 22.216112 18.613375 0.294310 1.847526 0.998404 59.941153 179.405372 0.415797 0.401069 -1.136065 0.001559 -0.001921 0.013760 0.013980 -0.008000 -0.025616 -0.016597 0.003461 0.090500 -0.036493 -0.007875 0.044368 26.817024 32.686131 -0.571980 0.112722 26.931049 3.531397 20.833892 -0.000001 18 Zn 4.332515 20.403065 30.068979 0.466772 137.991514 0.31847346E+04 0.11638765E+06 21.739793 18.384541 0.278851 1.848425 0.998410 59.266862 176.512356 0.421123 0.397982 -1.139114 -0.003516 0.002146 -0.012428 0.013093 0.021869 0.031019 0.006330 -0.018014 0.012905 -0.039676 -0.000033 0.039709 26.254359 25.088369 -3.616217 0.445712 20.897337 2.042872 32.777371 0.000002 19 Zn 1.947546 1.212478 26.024481 0.437915 134.109986 0.33539763E+04 0.12421463E+06 21.392241 18.881138 0.326814 1.851543 0.998636 60.541235 181.726479 0.414921 0.398591 -1.138266 0.015155 -0.015066 -0.002849 0.021559 -0.011086 -0.009913 0.003553 -0.012355 0.006598 -0.016560 -0.000080 0.016640 24.499628 22.102756 -2.265229 2.490420 27.215175 5.136632 24.180953 0.000002 20 Zn 1.635850 14.484372 25.908140 0.455352 141.414574 0.32393978E+04 0.11897909E+06 22.216182 18.613426 0.294303 1.847523 0.998404 59.941306 179.406069 0.415796 0.401070 -1.136065 -0.001558 -0.001917 -0.013756 0.013976 0.008000 -0.025614 0.016595 0.003454 0.090496 -0.036491 -0.007874 0.044364 26.817117 32.686227 0.571984 0.112701 26.931163 -3.531414 20.833960 0.000000 21 Zn 2.575635 6.612365 14.167021 0.466771 137.991235 0.31847272E+04 0.11638730E+06 21.739747 18.384506 0.278861 1.848428 0.998410 59.266825 176.512128 0.421124 0.397982 -1.139114 0.003515 0.002146 0.012427 0.013092 -0.021867 0.031017 -0.006332 -0.018005 0.012915 -0.039670 -0.000038 0.039708 26.254300 25.088313 3.616209 0.445696 20.897281 -2.042870 32.777305 -0.000003 22 Zn 11.868754 12.578222 3.906481 0.437911 134.110131 0.33539763E+04 0.12421464E+06 21.392267 18.881140 0.326815 1.851543 0.998636 60.541238 181.726512 0.414921 0.398591 -1.138266 -0.015157 0.015067 -0.002847 0.021561 -0.011088 0.009909 -0.003551 -0.012356 0.006610 -0.016561 -0.000078 0.016638 24.499671 22.102786 -2.265225 -2.490429 27.215274 -5.136611 24.180954 -0.000002 23 Zn 12.180450 26.887728 3.790140 0.455354 141.414831 0.32394053E+04 0.11897943E+06 22.216203 18.613444 0.294305 1.847523 0.998404 59.941377 179.406302 0.415796 0.401069 -1.136065 0.001559 0.001920 -0.013756 0.013976 0.007997 0.025617 -0.016596 0.003459 0.090509 -0.036491 -0.007880 0.044371 26.817141 32.686266 0.571991 -0.112709 26.931173 3.531406 20.833983 -0.000001 24 Zn 11.240665 7.178335 36.285021 0.466771 137.992368 0.31847598E+04 0.11638881E+06 21.739868 18.384604 0.278850 1.848423 0.998410 59.267125 176.513358 0.421122 0.397982 -1.139114 -0.003515 -0.002143 0.012427 0.013091 -0.021869 -0.031018 0.006331 -0.018019 0.012903 -0.039676 -0.000033 0.039709 26.254453 25.088481 3.616225 -0.445709 20.897384 2.042897 32.777494 0.000004 25 H 13.577278 1.023270 42.754094 0.087508 1.555651 0.11683404E+02 0.12741353E+03 2.289741 2.046895 -1.523088 2.138749 0.990851 4.274007 13.048798 0.417645 1.344785 -0.692917 0.017585 -0.017700 0.036954 0.044588 -0.004970 -0.003025 -0.002581 0.003142 0.039028 -0.012311 -0.001345 0.013656 2.438128 2.647475 -0.485497 0.714703 1.998794 -0.448685 2.668115 0.000001 26 H 11.359762 1.812098 43.152218 0.117061 1.393464 0.10726966E+02 0.11391791E+03 2.080484 1.928056 -1.570461 2.125045 0.991857 4.044140 11.978998 0.443810 1.299552 -0.702512 -0.014000 -0.003306 0.033144 0.036131 -0.003478 -0.002164 0.000296 -0.008106 0.023662 -0.009499 0.001246 0.008253 2.149078 2.178750 -0.035971 -0.410301 1.623706 -0.100912 2.644777 0.000001 27 H 13.281609 2.231335 39.002881 0.094140 1.394835 0.10416484E+02 0.10999086E+03 2.115862 1.924825 -1.277795 2.264558 0.993428 3.946567 11.719004 0.434889 1.333806 -0.696819 0.012070 0.009388 -0.045999 0.048474 -0.006217 0.002503 -0.004382 0.006063 0.042052 -0.014139 -0.001341 0.015480 2.223797 2.229249 -0.011000 -0.681309 1.772509 -0.153659 2.669634 0.000003 28 H 11.140083 2.956726 39.308110 0.128289 1.134977 0.83627517E+01 0.84683054E+02 1.921445 1.782569 -1.538770 2.152782 0.991470 4.023712 12.208872 0.424506 1.424869 -0.676542 -0.017025 0.012226 -0.031525 0.037858 -0.001088 0.003584 -0.002837 0.008515 0.045444 -0.012187 -0.003952 0.016139 1.990590 2.036665 -0.316789 0.300736 1.802389 -0.424324 2.132715 0.000002 29 H 7.303296 6.021020 36.972449 0.085368 1.357914 0.99017082E+01 0.10392409E+03 2.112798 1.897379 -1.476549 2.160516 0.991200 4.202534 12.713170 0.428026 1.363419 -0.688434 0.028453 0.019062 -0.031767 0.046713 -0.001996 -0.001445 -0.009443 0.016796 0.010766 -0.015263 0.006784 0.008479 2.286219 2.032153 0.298765 -0.417599 1.987637 -0.709340 2.838867 0.000003 30 H 8.481827 4.939829 38.582639 0.123240 1.303568 0.97767307E+01 0.10220649E+03 2.043660 1.878058 -1.600367 2.112698 0.991711 4.117827 12.400306 0.433078 1.352868 -0.690316 0.031399 -0.001127 -0.001571 0.031459 0.004884 -0.003780 0.000720 0.006429 -0.008207 -0.006422 -0.001654 0.008076 2.136963 2.913213 -0.050868 -0.023710 1.693047 -0.223220 1.804629 0.000002 31 H 3.894815 5.188061 38.764007 0.091495 1.640765 0.12521176E+02 0.13767510E+03 2.317268 2.081527 -1.415965 2.199245 0.992108 4.011409 11.937026 0.429285 1.297628 -0.705524 -0.048715 -0.000006 0.007259 0.049253 -0.004167 -0.010698 -0.003245 0.015983 0.009493 -0.013300 -0.002353 0.015652 2.474615 3.628449 -0.190404 0.038501 1.888314 -0.129965 1.907082 0.000005 32 H 5.067819 4.084805 40.524600 0.136027 1.385374 0.10533457E+02 0.11064067E+03 2.042842 1.892329 -1.391707 2.224553 0.994196 3.712329 10.708440 0.457413 1.274834 -0.710450 -0.024657 -0.016700 0.030301 0.042485 -0.001589 -0.017299 -0.002860 0.015628 0.003397 -0.014950 -0.006820 0.021771 2.122405 2.034234 0.151300 -0.273255 1.892142 -0.527425 2.440839 0.000004 33 H 4.147653 2.018958 1.145712 0.085048 1.740107 0.13634745E+02 0.15382693E+03 2.435641 2.189878 -1.522609 2.135963 0.991543 4.294896 13.134877 0.411620 1.318937 -0.699550 -0.043272 0.002401 -0.005100 0.043638 -0.005081 0.006384 -0.011331 0.004345 -0.001253 -0.012582 -0.002714 0.015296 2.588040 3.750557 -0.105831 -0.403473 1.872781 0.059690 2.140781 0.000001 34 H 5.100978 2.711252 43.399940 0.134672 1.368725 0.10534797E+02 0.11062270E+03 2.028912 1.895902 -1.394364 2.226269 0.993803 3.674728 10.587318 0.455881 1.279489 -0.710031 -0.027031 0.017094 -0.027269 0.042030 -0.015971 0.006004 -0.005161 0.009380 -0.007935 -0.015349 -0.005298 0.020647 2.077026 2.046917 -0.194491 0.317965 1.799587 -0.400835 2.384573 0.000003 35 H 7.531265 0.612307 2.556841 0.098440 1.407721 0.11022643E+02 0.11853904E+03 2.146745 1.994133 -1.518897 2.148886 0.991292 4.171515 12.671029 0.420995 1.352862 -0.691482 0.027596 -0.025972 0.027312 0.046713 -0.006520 0.002115 -0.003542 0.009403 -0.010866 -0.007662 -0.003057 0.010719 2.204638 2.023700 -0.286003 0.383295 2.067784 -0.476731 2.522428 -0.000001 36 H 8.678018 1.334940 0.614880 0.120903 1.269157 0.98244167E+01 0.10282075E+03 1.999609 1.877322 -1.643124 2.090014 0.991375 4.174090 12.573115 0.435041 1.345247 -0.691354 0.035799 -0.007400 -0.003436 0.036717 -0.004562 0.001335 0.000285 0.006964 -0.020808 -0.007153 -0.002125 0.009278 2.066379 2.738421 -0.144943 -0.160141 1.648013 -0.053765 1.812702 0.000000 37 H 6.112331 2.278224 6.533657 0.105557 1.684443 0.13114341E+02 0.14544783E+03 2.354213 2.132556 -1.289710 2.263508 0.994695 3.851411 11.400659 0.424678 1.300426 -0.707217 0.005765 -0.031665 0.034308 0.047042 0.002899 0.010284 -0.004825 -0.003572 0.061945 -0.017133 -0.006933 0.024066 2.423473 1.749972 -0.089827 0.094202 3.324481 -0.542990 2.195964 -0.000012 38 H 6.561361 4.269601 7.475884 0.124226 1.116360 0.80706490E+01 0.77912078E+02 1.650649 1.563172 -1.077837 2.365521 0.998144 3.250219 8.480325 0.558822 1.135367 -0.744466 0.014557 -0.008379 0.035189 0.038992 -0.003824 0.008067 -0.014792 -0.005139 0.028442 -0.012849 -0.009345 0.022194 1.681172 1.383531 0.058384 0.276638 1.546241 0.185895 2.113743 -0.000006 39 H 5.215653 4.098596 3.100944 0.103190 1.382668 0.10231787E+02 0.10613757E+03 2.019630 1.846775 -1.021892 2.393787 0.996858 3.575494 10.075888 0.472368 1.249993 -0.717698 -0.013045 0.005041 -0.048267 0.050252 -0.001178 0.008095 -0.009917 -0.028373 0.037360 -0.022342 0.000758 0.021584 2.115549 1.599224 0.081909 0.316808 1.810656 0.457100 2.936768 -0.000000 40 H 5.637050 6.142378 4.025476 0.126475 1.172644 0.87353898E+01 0.85893544E+02 1.699970 1.624490 -1.106443 2.355465 0.997407 3.272967 8.578964 0.549851 1.132877 -0.745925 -0.002891 0.029145 -0.027416 0.040118 -0.000175 0.005966 -0.011791 -0.008882 0.043601 -0.013832 -0.007550 0.021383 1.697938 1.342164 -0.015538 0.056667 2.104061 -0.236657 1.647589 -0.000001 41 H 5.486453 11.515234 3.069978 0.094495 1.546913 0.11717094E+02 0.12607399E+03 2.179461 1.977177 -1.309748 2.244296 0.993934 3.889201 11.260978 0.454986 1.251130 -0.715603 -0.005304 -0.010489 -0.045549 0.047041 0.003183 0.000298 0.015377 -0.028867 0.017151 -0.017759 -0.006708 0.024467 2.286363 1.805196 -0.070520 0.416111 1.866470 -0.316024 3.187422 -0.000000 42 H 5.866401 9.501792 4.118372 0.125643 1.229486 0.92664405E+01 0.93148793E+02 1.810872 1.717781 -1.103832 2.353893 0.997726 3.382326 9.180870 0.510256 1.194136 -0.730800 0.002146 -0.028232 -0.027508 0.039476 -0.001264 0.004689 0.013967 -0.005698 0.050950 -0.015172 -0.008860 0.024032 1.822676 1.423487 -0.004783 0.043310 2.305993 0.212776 1.738548 -0.000001 43 H 6.090225 13.462481 6.480574 0.102824 1.516500 0.11468249E+02 0.12289065E+03 2.186700 1.986352 -1.092811 2.357275 0.996612 3.707012 10.755585 0.443035 1.290169 -0.709233 0.007011 0.037158 0.033366 0.050430 0.007365 0.010221 0.004925 -0.014534 0.054124 -0.020953 -0.001797 0.022750 2.291988 1.690569 -0.001870 -0.002288 3.199140 0.441563 1.986257 -0.000007 44 H 6.546163 11.515234 7.555509 0.131518 1.165873 0.85547774E+01 0.84043078E+02 1.729783 1.636845 -1.053248 2.384935 0.998108 3.242558 8.616691 0.530854 1.174458 -0.736034 0.014576 0.009765 0.037442 0.041349 0.003804 0.007892 0.015119 -0.008958 0.030953 -0.012997 -0.010191 0.023188 1.754010 1.418539 -0.041023 0.236367 1.621930 -0.133830 2.221561 -0.000010 45 H 8.654530 9.328029 12.399351 0.094183 1.620914 0.12411344E+02 0.13506625E+03 2.256704 2.046527 -1.066807 2.365682 0.996552 3.707936 10.689901 0.444765 1.265457 -0.715753 0.010860 0.043500 0.024977 0.051323 0.000547 0.004591 0.000304 -0.046292 0.008342 -0.025292 0.003523 0.021769 2.373886 1.938293 0.421797 0.390880 2.620943 0.684502 2.562421 -0.000010 46 H 7.795156 9.647974 10.191974 0.134664 1.214926 0.89335599E+01 0.88566203E+02 1.761427 1.659780 -1.161905 2.332766 0.997092 3.288125 8.727989 0.534263 1.156399 -0.740174 0.001185 0.038744 -0.012705 0.040791 0.007440 0.000878 0.002011 -0.036565 -0.025344 -0.015547 -0.008557 0.024103 1.784833 1.410609 -0.003957 0.100280 2.102040 -0.359256 1.841851 -0.000010 47 H 7.782722 5.554894 12.271066 0.090396 1.681862 0.13028168E+02 0.14534275E+03 2.390091 2.148872 -1.460315 2.171362 0.991842 4.173784 12.699299 0.413073 1.329134 -0.698099 -0.011620 -0.046198 0.018543 0.051119 0.014723 0.002883 0.004734 -0.031217 0.006451 -0.022568 0.000673 0.021895 2.519280 1.871277 0.032217 0.064786 3.041614 -0.810382 2.644949 -0.000006 48 H 6.996574 5.747964 10.072537 0.128978 1.264671 0.93976127E+01 0.95316795E+02 1.882466 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6.669128 26.558130 23.599906 0.087512 1.555642 0.11683324E+02 0.12741246E+03 2.289733 2.046888 -1.523087 2.138751 0.990851 4.273993 13.048750 0.417645 1.344786 -0.692917 0.017585 0.017699 -0.036955 0.044589 0.004970 0.003024 -0.002581 0.003142 0.039030 -0.012311 -0.001345 0.013656 2.438119 2.647464 0.485494 -0.714699 1.998788 -0.448682 2.668105 0.000000 74 H 4.451612 25.769302 23.201782 0.117064 1.393448 0.10726820E+02 0.11391607E+03 2.080477 1.928050 -1.570466 2.125046 0.991857 4.044116 11.978946 0.443808 1.299562 -0.702510 -0.014000 0.003305 -0.033145 0.036132 0.003478 0.002164 0.000296 -0.008105 0.023661 -0.009499 0.001246 0.008253 2.149070 2.178742 0.035971 0.410299 1.623701 -0.100911 2.644768 0.000001 75 H 6.373459 25.350065 27.351119 0.094141 1.394836 0.10416488E+02 0.10999090E+03 2.115861 1.924824 -1.277794 2.264558 0.993428 3.946568 11.719003 0.434889 1.333804 -0.696819 0.012070 -0.009390 0.045999 0.048474 0.006217 -0.002503 -0.004382 0.006063 0.042050 -0.014138 -0.001341 0.015480 2.223796 2.229248 0.011000 0.681308 1.772508 -0.153659 2.669632 0.000002 76 H 4.231933 24.624674 27.045890 0.128290 1.134985 0.83628261E+01 0.84684005E+02 1.921453 1.782577 -1.538781 2.152776 0.991470 4.023731 12.208948 0.424505 1.424868 -0.676542 -0.017025 -0.012228 0.031525 0.037857 0.001087 -0.003584 -0.002837 0.008515 0.045444 -0.012187 -0.003952 0.016139 1.990599 2.036675 0.316791 -0.300738 1.802397 -0.424327 2.132725 0.000002 77 H 0.395146 21.560380 29.381551 0.085367 1.357901 0.99015976E+01 0.10392265E+03 2.112787 1.897370 -1.476540 2.160521 0.991200 4.202511 12.713084 0.428027 1.363422 -0.688434 0.028453 -0.019062 0.031767 0.046713 0.001996 0.001445 -0.009443 0.016796 0.010766 -0.015263 0.006784 0.008479 2.286207 2.032142 -0.298762 0.417595 1.987628 -0.709334 2.838850 0.000001 78 H 1.573677 22.641571 27.771361 0.123239 1.303566 0.97767115E+01 0.10220624E+03 2.043658 1.878057 -1.600369 2.112698 0.991711 4.117824 12.400295 0.433078 1.352869 -0.690316 0.031399 0.001126 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2.115860 1.924823 -1.277793 2.264558 0.993428 3.946567 11.718998 0.434889 1.333804 -0.696819 0.012070 0.009390 0.045999 0.048474 -0.006217 -0.002503 0.004382 0.006063 0.042050 -0.014138 -0.001341 0.015480 2.223795 2.229247 -0.011000 0.681308 1.772507 0.153659 2.669630 0.000002 148 H 11.140083 16.747426 27.045890 0.128290 1.134985 0.83628217E+01 0.84683947E+02 1.921453 1.782576 -1.538780 2.152776 0.991470 4.023730 12.208943 0.424505 1.424868 -0.676542 -0.017025 0.012228 0.031525 0.037857 -0.001087 -0.003584 0.002837 0.008515 0.045444 -0.012187 -0.003952 0.016139 1.990598 2.036674 -0.316791 -0.300738 1.802396 0.424327 2.132724 0.000001 149 H 7.303296 19.811720 29.381551 0.085367 1.357901 0.99015969E+01 0.10392263E+03 2.112787 1.897370 -1.476540 2.160521 0.991200 4.202511 12.713083 0.428027 1.363421 -0.688434 0.028453 0.019062 0.031767 0.046713 -0.001996 0.001445 0.009443 0.016796 0.010766 -0.015263 0.006784 0.008479 2.286206 2.032142 0.298762 0.417595 1.987628 0.709334 2.838849 0.000001 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26.687579 -0.146807 35.055104 0.43302159E+03 0.10152581E+05 9.323903 6.940619 0.124312 2.013004 0.999676 29.232773 83.451505 0.626211 0.417175 -1.065563 -0.004813 -0.008585 0.016423 0.019146 0.008518 0.002166 -0.030912 0.035981 0.033887 -0.042970 0.013276 0.029693 11.262106 5.463937 -1.811078 -2.065038 15.747521 5.330640 12.574859 -0.000005 455 C 0.830360 5.519038 28.072166 0.053067 41.953031 0.40795185E+03 0.93702505E+04 10.567687 6.735134 -0.098478 1.983475 0.999230 26.230606 72.762738 0.639512 0.416980 -1.071715 0.003431 -0.018803 -0.012942 0.023083 -0.002066 0.002936 -0.011047 0.032236 -0.011742 -0.021215 0.002323 0.018892 14.667649 6.069892 -2.477337 -2.459169 23.631900 8.522212 14.301157 -0.000001 456 C 0.661801 6.735378 28.753400 0.372490 33.356706 0.29719440E+03 0.63681343E+04 9.385540 5.931899 -0.179217 1.983228 0.999336 23.480016 64.938570 0.643808 0.443995 -1.044822 -0.001421 0.026565 0.015488 0.030783 -0.000437 0.034417 0.001691 0.125986 -0.107974 -0.046938 -0.043425 0.090363 13.009440 5.544559 -1.814952 -2.334345 20.504482 5.442880 12.979278 -0.000002 457 C 1.226887 11.509718 26.116934 0.093242 28.428287 0.34284384E+03 0.76523929E+04 8.320068 6.299674 0.086061 2.045010 0.999422 26.520237 76.117218 0.632170 0.434081 -1.045391 -0.015467 0.028824 0.031267 0.045251 -0.015636 0.020047 0.028785 0.063118 -0.024023 -0.054816 0.011118 0.043698 9.812718 5.177899 0.939988 -1.627024 13.557040 -3.138305 10.703216 -0.000001 458 C 1.022406 10.301653 26.745086 -0.140076 35.335520 0.43673537E+03 0.10315109E+05 9.526836 7.065089 -0.013282 1.972594 0.999439 29.551395 86.123768 0.605066 0.428596 -1.052896 -0.013083 0.011912 -0.000032 0.017694 -0.006385 0.004464 0.027326 0.051155 0.015444 -0.044393 0.020335 0.024058 11.625407 5.555287 1.395366 -1.654897 16.383106 -5.552900 12.937828 -0.000003 459 C 0.864900 12.648830 28.111978 0.093880 28.032198 0.33483134E+03 0.74310196E+04 8.222381 6.208831 0.071217 2.042084 0.999447 26.366961 75.512151 0.639233 0.431742 -1.046589 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0.67373890E+04 9.696333 6.104382 -0.167171 1.988454 0.999252 23.632420 65.833150 0.628419 0.449614 -1.041095 -0.006929 -0.026362 0.020154 0.033899 0.003056 0.040934 -0.002018 0.131303 -0.101298 -0.050797 -0.044737 0.095534 13.801877 5.687521 1.452907 -2.284865 21.736790 -6.969493 13.981319 -0.000001 463 C 12.393221 8.575057 34.035178 0.096058 26.766368 0.32220684E+03 0.70677932E+04 7.909813 6.032679 0.211056 2.088562 0.999650 26.000055 73.528090 0.659235 0.423562 -1.053789 0.012249 -0.043082 0.003087 0.044895 0.004056 0.024175 0.021879 -0.003737 -0.052739 -0.038440 0.004847 0.033594 9.398889 5.708095 -0.745589 -3.319986 8.546960 -0.206637 13.941612 0.000006 464 C 12.915477 8.787434 32.712522 -0.164112 35.135978 0.44827410E+03 0.10602714E+05 9.362517 7.077315 0.189759 2.032291 0.999704 29.490157 84.586517 0.618028 0.419010 -1.064277 0.002666 -0.007717 0.008143 0.011531 -0.001848 0.013168 0.000933 -0.030284 -0.066739 -0.029198 0.002820 0.026378 11.384852 6.827262 -0.878592 -4.577007 9.356141 -0.023308 17.971154 0.000008 465 C 12.887845 6.398885 33.951130 0.105932 29.165375 0.33865551E+03 0.75487953E+04 8.504024 6.260246 0.030143 2.029566 0.999466 26.449174 76.293405 0.633185 0.433966 -1.043649 -0.005235 0.047182 0.005120 0.047747 0.001668 0.030964 0.009002 0.008968 -0.077104 -0.042911 0.008147 0.034764 10.418172 6.277946 -0.988716 -3.561335 9.202756 -0.993311 15.773815 0.000004 466 C 13.390758 6.514727 32.641744 -0.153100 35.147472 0.41793710E+03 0.97807463E+04 9.526402 6.916510 -0.022328 1.972527 0.999542 29.440626 85.911392 0.609748 0.429234 -1.050610 -0.001862 0.003631 0.012143 0.012811 0.005961 0.018248 0.010872 0.021801 -0.101162 -0.040475 0.005083 0.035392 12.001402 6.681229 -0.416749 -4.373929 9.449405 -2.018429 19.873571 0.000005 467 C 13.394903 7.673145 32.048982 0.057338 37.072658 0.38210434E+03 0.86678604E+04 9.843598 6.557713 -0.081237 1.993987 0.999261 26.082622 72.824989 0.639767 0.422040 -1.064328 -0.003805 -0.003977 0.023498 0.024134 0.007798 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4.121402 11.338714 41.272188 0.061505 38.712585 0.40707783E+03 0.94186938E+04 10.228493 6.843516 -0.248371 1.939488 0.998835 26.719576 76.319257 0.613593 0.431432 -1.054329 0.019289 0.006575 -0.015656 0.025699 -0.014227 0.002330 -0.006102 -0.057424 -0.045530 -0.024543 -0.015843 0.040386 13.915466 23.673078 4.674305 -2.430152 7.347722 1.153646 10.725598 0.000003 474 C 2.687270 10.982913 41.484521 0.369771 34.293710 0.32961787E+03 0.72852863E+04 9.727248 6.354905 -0.378351 1.912716 0.998624 24.507571 69.999357 0.603159 0.459450 -1.030636 -0.028063 0.001653 0.003453 0.028323 -0.024717 0.016346 -0.061809 -0.081232 0.007343 -0.048876 -0.043097 0.091973 13.500126 22.409794 3.958426 -2.229432 8.164774 2.437722 9.925808 0.000002 475 C 13.736165 8.183401 37.684648 0.097349 30.862828 0.34988766E+03 0.78473500E+04 8.842778 6.381825 0.073667 2.046744 0.998792 26.373212 75.812532 0.625633 0.436508 -1.044210 -0.050970 0.003776 0.022453 0.055824 -0.011950 -0.013189 -0.027795 -0.026135 -0.036544 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26.861122 0.32790600E+03 0.72656707E+04 8.010862 6.149154 0.013914 2.021886 0.999203 26.716529 77.361999 0.639245 0.432427 -1.042392 0.034218 0.037686 0.011343 0.052152 -0.003881 0.022503 -0.025252 -0.051301 -0.091171 -0.049316 -0.001528 0.050844 9.178870 10.484697 0.281246 -2.003922 5.200721 1.768117 11.851193 0.000001 482 C 12.541056 11.473862 44.081174 -0.145508 35.004225 0.45544968E+03 0.10877999E+05 9.447273 7.200527 -0.072118 1.951347 0.999301 29.991938 88.094402 0.600728 0.426893 -1.053222 0.004205 0.011661 -0.008791 0.015197 0.006988 0.010443 -0.018683 -0.044558 -0.079028 -0.036745 -0.004235 0.040980 11.143602 12.689444 -0.157954 -3.965496 6.270976 2.719038 14.470385 0.000002 483 C 0.161651 12.703993 1.875606 0.080745 27.457253 0.36174700E+03 0.82044501E+04 8.189514 6.515984 -0.047945 2.001403 0.998014 27.138786 79.179850 0.613586 0.440135 -1.039102 -0.039699 -0.006827 -0.011946 0.042016 -0.006518 0.018229 -0.027319 -0.029975 -0.062753 -0.039425 -0.002831 0.042256 9.227304 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-0.077088 -0.158810 0.070304 0.088506 13.253957 19.407318 -0.317257 -7.309148 7.226843 2.263167 13.127710 0.000001 643 N 12.523094 10.806393 4.733252 -0.163363 36.395182 0.52248347E+03 0.12693618E+05 9.412389 7.561272 -0.253423 1.957315 0.997996 27.562750 77.171614 0.614391 0.410344 -1.082222 0.016525 -0.104825 0.053093 0.118660 0.004346 0.000343 0.041207 0.033138 0.080995 -0.051905 0.003200 0.048705 10.876653 5.777499 -1.436142 2.155142 13.949891 -3.170187 12.902570 0.000000 644 N 12.654349 1.092223 4.662474 -0.154993 35.523717 0.51567318E+03 0.12497419E+05 9.286731 7.527451 -0.281893 1.956926 0.996819 27.344034 76.671087 0.613349 0.412053 -1.080209 0.026216 0.092513 0.052183 0.109403 -0.015225 -0.006070 -0.039218 0.035609 0.059344 -0.054060 0.012021 0.042039 10.673043 6.018720 0.875120 1.409187 14.826866 2.170478 11.173544 0.000000 645 N 1.475581 6.371303 12.478976 -0.151812 34.379190 0.46765414E+03 0.11113346E+05 9.184807 7.227630 -0.351240 1.940432 0.996365 27.117102 76.483126 0.615301 0.418888 -1.070619 -0.036989 -0.009521 -0.094679 0.102093 -0.005301 -0.024880 -0.013813 -0.020966 -0.117533 -0.052356 0.019613 0.032743 10.932399 7.175602 -1.161154 3.876351 10.480272 0.033766 15.141324 -0.000002 646 N 13.013573 5.916210 5.954166 -0.389502 41.399835 0.50575218E+03 0.12051076E+05 9.840247 7.099056 0.578242 2.187670 0.999696 28.617167 76.484367 0.687897 0.373676 -1.120394 0.047630 0.003912 0.142582 0.150378 -0.001599 -0.070642 -0.001204 -0.011402 -0.479667 -0.179561 0.085479 0.094082 12.345137 5.492104 -0.390408 0.757435 23.429499 0.603732 8.113809 -0.000005 647 N 13.595239 4.801922 7.980174 -0.384933 40.866866 0.48304991E+03 0.11389219E+05 9.754042 6.943337 0.601935 2.199368 0.999748 28.345438 75.586406 0.694110 0.374262 -1.118924 -0.022202 0.124809 -0.080389 0.150109 0.035123 -0.021771 0.110828 0.213454 0.070351 -0.185172 0.083809 0.101363 12.602679 6.298587 1.834801 3.629177 12.974970 7.129215 18.534481 -0.000004 648 N 13.541356 7.129792 7.918244 -0.393834 41.118193 0.50063145E+03 0.11884315E+05 9.756992 7.038180 0.572532 2.188700 0.999680 28.397659 75.455461 0.695370 0.371051 -1.123733 -0.015379 -0.124959 -0.064777 0.141588 -0.025967 -0.019690 -0.095486 0.196775 0.091366 -0.165320 0.075087 0.090232 12.524720 6.458036 -1.823494 4.127120 11.582440 -5.835096 19.533684 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000015 The total net atomic charge of the unit cell is -0.000011 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= 1187952 The rms potential error without charges in kcal/mol is= 8.45484 The rms potential error with partial charges in kcal/mol is= 1.93080 The RRMSE value at monopole order= 0.22837 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.92629 The RRMSE value at monopole order with cloud penetration is= 0.22783 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69959 The RRMSE value at dipole order= 0.08274 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68431 The RRMSE value at dipole order with cloud penetration= 0.08094 ****************************************************** 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.