648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.894200 0.000000 0.000000 }, { 0.000000 27.574000 0.000000 }, { 0.000000 0.000000 44.874000 }] Zn 2.109556 12.522181 3.774801 0.445951 Zn 5.321201 13.167964 41.016631 0.460900 Zn 2.442045 7.128982 36.796231 0.465495 Zn 11.784644 1.264819 26.211801 0.445951 Zn 8.572999 0.619036 18.579631 0.460901 Zn 11.452155 6.658018 14.359231 0.465495 Zn 9.056656 15.051819 18.662199 0.445950 Zn 12.268301 14.406036 26.294369 0.460900 Zn 9.389145 20.445018 30.514769 0.465495 Zn 4.837544 26.309181 41.099199 0.445951 Zn 1.625899 26.954964 3.857369 0.460901 Zn 4.505055 20.915982 8.077769 0.465495 Zn 11.784644 15.051819 41.099199 0.445951 Zn 8.572999 14.406036 3.857369 0.460901 Zn 11.452155 20.445018 8.077769 0.465495 Zn 2.109556 26.309181 18.662199 0.445950 Zn 5.321201 26.954964 26.294369 0.460900 Zn 2.442045 20.915982 30.514769 0.465495 Zn 4.837544 12.522181 26.211801 0.445951 Zn 1.625899 13.167964 18.579631 0.460900 Zn 4.505055 7.128982 14.359231 0.465495 Zn 9.056656 1.264819 3.774801 0.445951 Zn 12.268301 0.619036 41.016631 0.460900 Zn 9.389145 6.658018 36.796231 0.465495 H 0.533537 2.390666 7.745252 0.140312 H 0.851714 0.410853 6.596478 0.095790 H 1.353295 2.280370 3.208491 0.085111 H 1.029560 4.320846 4.231618 0.127168 H 0.270937 9.686746 7.453571 0.139358 H 0.775296 11.633471 6.277873 0.091584 H 1.845150 9.587480 3.123230 0.093477 H 1.399146 7.552519 4.173282 0.137607 H 13.175870 4.251911 10.361407 0.127539 H 12.363059 4.458716 12.483947 0.105454 H 12.995245 8.335620 12.439073 0.090823 H 13.721912 8.241869 10.235759 0.130410 H 9.599503 10.905517 39.919910 0.124391 H 7.437565 11.572808 39.628229 0.087717 H 7.275003 12.904632 43.285460 0.084648 H 9.381364 12.157377 43.702789 0.116299 H 12.160204 12.375211 0.596824 0.122620 H 13.307865 12.921176 2.553331 0.096676 H 2.827470 11.804429 0.906455 0.088388 H 1.742333 11.117837 43.837411 0.135355 H 1.756227 9.841161 40.902651 0.127626 H 2.901109 8.790591 39.197439 0.094238 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0.085111 H 5.917540 4.320846 26.668618 0.127169 H 6.676163 9.686746 29.890571 0.139358 H 6.171804 11.633471 28.714873 0.091584 H 5.101950 9.587480 25.560230 0.093477 H 5.547954 7.552519 26.610282 0.137607 H 7.665430 4.251911 32.798407 0.127539 H 8.478241 4.458716 34.920947 0.105454 H 7.846055 8.335620 34.876073 0.090823 H 7.119388 8.241869 32.672759 0.130411 H 11.241797 10.905517 17.482910 0.124391 H 13.403735 11.572808 17.191229 0.087717 H 13.566297 12.904632 20.848460 0.084648 H 11.459936 12.157377 21.265789 0.116299 H 8.681096 12.375211 23.033824 0.122620 H 7.533435 12.921176 24.990331 0.096676 H 4.119630 11.804429 23.343455 0.088388 H 5.204767 11.117837 21.400411 0.135355 H 5.190873 9.841161 18.465651 0.127626 H 4.045991 8.790591 16.760439 0.094238 H 7.380599 7.751051 15.014840 0.083428 H 8.671370 8.636177 16.769414 0.128681 H 7.480637 11.396334 7.745252 0.140313 H 7.798814 13.376147 6.596478 0.095790 H 8.300395 11.506630 3.208491 0.085111 H 7.976660 9.466154 4.231618 0.127168 H 7.218037 4.100254 7.453571 0.139358 H 7.722396 2.153529 6.277873 0.091584 H 8.792250 4.199520 3.123230 0.093477 H 8.346246 6.234481 4.173282 0.137607 H 6.228770 9.535089 10.361407 0.127539 H 5.415959 9.328284 12.483947 0.105454 H 6.048145 5.451380 12.439073 0.090823 H 6.774812 5.545131 10.235759 0.130410 H 2.652403 2.881483 39.919910 0.124391 H 0.490465 2.214192 39.628229 0.087717 H 0.327903 0.882368 43.285460 0.084648 H 2.434264 1.629623 43.702789 0.116299 H 5.213104 1.411789 0.596824 0.122620 H 6.360765 0.865824 2.553331 0.096676 H 9.774570 1.982571 0.906455 0.088388 H 8.689433 2.669163 43.837411 0.135355 H 8.703327 3.945839 40.902651 0.127626 H 9.848209 4.996409 39.197439 0.094238 H 6.513601 6.035949 37.451840 0.083428 H 5.222830 5.150823 39.206414 0.128681 C 0.523811 4.902657 6.755781 0.373246 C 0.712772 3.579105 6.073247 0.054431 C 0.689152 2.390666 6.811873 -0.146093 C 0.903123 1.229800 6.116326 0.093442 C 1.193512 2.296914 4.141870 0.114320 C 0.983709 3.521200 4.743182 -0.150494 C 0.540484 7.149938 6.665584 0.367713 C 0.805864 8.415585 5.936830 0.054567 C 0.604398 9.639870 6.565066 -0.144375 C 0.910070 10.795221 5.851570 0.103939 C 1.532530 9.598509 4.018467 0.089123 C 1.268540 8.376981 4.631446 -0.155956 C 0.006947 6.121428 8.601000 0.382190 C 13.503773 6.195878 10.027993 0.053942 C 13.113346 5.114977 10.751810 -0.146230 C 12.635385 5.236303 12.017257 0.086855 C 12.984130 7.500128 11.990333 0.110781 C 13.448196 7.450495 10.681358 -0.150589 C 11.137591 10.990996 42.096299 0.374695 C 9.723161 11.368760 41.838274 0.061462 C 9.125711 11.277766 40.655844 -0.134538 C 7.847444 11.713435 40.476348 0.111672 C 7.752964 12.466205 42.592606 0.079341 C 8.995105 12.025021 42.845695 -0.143937 C 13.048043 11.175742 43.267511 0.368110 C 13.770542 11.625198 44.479558 0.066406 C 13.092505 12.207010 0.659648 -0.151425 C 13.784436 12.546170 1.821884 0.076732 C 1.881275 11.873364 0.857093 0.086396 C 1.246310 11.479056 44.564369 -0.144657 C 13.029981 10.045208 41.297542 0.378262 C 13.787215 9.369645 40.240311 0.058186 C 1.275488 9.391704 40.216079 -0.138294 C 1.952135 8.763017 39.197439 0.088388 C 0.015284 8.139845 38.196749 0.098467 C 13.117514 8.705112 39.219876 -0.136766 C 13.370389 8.884343 29.192781 0.373246 C 13.181428 10.207895 28.510247 0.054431 C 13.205048 11.396334 29.248873 -0.146093 C 12.991077 12.557200 28.553326 0.093442 C 12.700688 11.490086 26.578870 0.114320 C 12.910491 10.265800 27.180182 -0.150494 C 13.353716 6.637062 29.102584 0.367713 C 13.088336 5.371415 28.373830 0.054567 C 13.289802 4.147130 29.002066 -0.144375 C 12.984130 2.991779 28.288570 0.103939 C 12.361670 4.188491 26.455467 0.089123 C 12.625660 5.410019 27.068446 -0.155956 C -0.006947 7.665572 31.038000 0.382190 C 0.390427 7.591122 32.464993 0.053942 C 0.780854 8.672023 33.188810 -0.146230 C 1.258815 8.550697 34.454257 0.086855 C 0.910070 6.286872 34.427333 0.110781 C 0.446004 6.336505 33.118358 -0.150589 C 2.756609 2.796004 19.659299 0.374696 C 4.171039 2.418240 19.401274 0.061462 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7.857170 16.778779 16.585430 0.103939 C 8.479630 17.975491 18.418533 0.089123 C 8.215640 19.197019 17.805554 -0.155956 C 6.954047 21.452572 13.836000 0.382190 C 6.556673 21.378122 12.409007 0.053942 C 6.166246 22.459023 11.685190 -0.146230 C 5.688285 22.337697 10.419743 0.086855 C 6.037030 20.073872 10.446667 0.110781 C 6.501096 20.123505 11.755642 -0.150589 C 4.190491 16.583004 25.214701 0.374695 C 2.776061 16.205240 25.472726 0.061462 C 2.178611 16.296234 26.655156 -0.134538 C 0.900344 15.860565 26.834652 0.111672 C 0.805864 15.107795 24.718394 0.079341 C 2.048005 15.548979 24.465305 -0.143937 C 6.100943 16.398258 24.043489 0.368110 C 6.823442 15.948802 22.831442 0.066406 C 6.145405 15.366990 21.777352 -0.151425 C 6.837336 15.027830 20.615116 0.076732 C 8.828375 15.700636 21.579907 0.086396 C 8.193410 16.094944 22.746631 -0.144657 C 6.082881 17.528792 26.013458 0.378262 C 6.840115 18.204355 27.070689 0.058186 C 8.222588 18.182296 27.094921 -0.138294 C 8.899235 18.810983 28.113561 0.088388 C 6.962384 19.434155 29.114251 0.098467 C 6.170414 18.868888 28.091124 -0.136766 C 6.423289 18.689657 38.118219 0.373246 C 6.234328 17.366105 38.800753 0.054431 C 6.257948 16.177666 38.062127 -0.146093 C 6.043977 15.016800 38.757674 0.093442 C 5.753588 16.083914 40.732130 0.114320 C 5.963391 17.308200 40.130818 -0.150494 C 6.406616 20.936938 38.208416 0.367713 C 6.141236 22.202585 38.937170 0.054567 C 6.342702 23.426870 38.308934 -0.144375 C 6.037030 24.582221 39.022430 0.103939 C 5.414570 23.385509 40.855533 0.089123 C 5.678560 22.163981 40.242554 -0.155956 C 6.940153 19.908428 36.273000 0.382190 C 7.337527 19.982878 34.846007 0.053942 C 7.727954 18.901977 34.122190 -0.146230 C 8.205915 19.023303 32.856743 0.086855 C 7.857170 21.287128 32.883667 0.110781 C 7.393104 21.237495 34.192642 -0.150589 C 9.703709 24.777996 2.777701 0.374695 C 11.118139 25.155760 3.035726 0.061462 C 11.715589 25.064766 4.218156 -0.134538 C 12.993856 25.500435 4.397652 0.111672 C 13.088336 26.253205 2.281394 0.079341 C 11.846195 25.812021 2.028305 -0.143937 C 7.793257 24.962742 1.606489 0.368110 C 7.070758 25.412198 0.394442 0.066406 C 7.748795 25.994010 44.214352 -0.151425 C 7.056864 26.333170 43.052116 0.076731 C 5.065825 25.660364 44.016907 0.086396 C 5.700790 25.266056 0.309631 -0.144657 C 7.811319 23.832208 3.576458 0.378262 C 7.054085 23.156645 4.633689 0.058186 C 5.671612 23.178704 4.657921 -0.138294 C 4.994965 22.550017 5.676561 0.088388 C 6.931816 21.926845 6.677251 0.098467 C 7.723786 22.492112 5.654124 -0.136766 C 13.370389 22.671343 38.118219 0.373246 C 13.181428 23.994895 38.800753 0.054431 C 13.205048 25.183334 38.062127 -0.146093 C 12.991077 26.344200 38.757674 0.093442 C 12.700688 25.277086 40.732130 0.114320 C 12.910491 24.052800 40.130818 -0.150494 C 13.353716 20.424062 38.208416 0.367713 C 13.088336 19.158415 38.937170 0.054567 C 13.289802 17.934130 38.308934 -0.144375 C 12.984130 16.778779 39.022430 0.103939 C 12.361670 17.975491 40.855533 0.089123 C 12.625660 19.197019 40.242554 -0.155956 C -0.006947 21.452572 36.273000 0.382190 C 0.390427 21.378122 34.846007 0.053942 C 0.780854 22.459023 34.122190 -0.146230 C 1.258815 22.337697 32.856743 0.086855 C 0.910070 20.073872 32.883667 0.110781 C 0.446004 20.123505 34.192642 -0.150589 C 2.756609 16.583004 2.777701 0.374695 C 4.171039 16.205240 3.035726 0.061462 C 4.768489 16.296234 4.218156 -0.134538 C 6.046756 15.860565 4.397652 0.111672 C 6.141236 15.107795 2.281394 0.079341 C 4.899095 15.548979 2.028305 -0.143937 C 0.846157 16.398258 1.606489 0.368110 C 0.123658 15.948802 0.394442 0.066406 C 0.801695 15.366990 44.214352 -0.151425 C 0.109764 15.027830 43.052116 0.076731 C 12.012925 15.700636 44.016907 0.086396 C 12.647890 16.094944 0.309631 -0.144657 C 0.864219 17.528792 3.576458 0.378262 C 0.106985 18.204355 4.633689 0.058186 C 12.618712 18.182296 4.657921 -0.138294 C 11.942065 18.810983 5.676561 0.088388 C -0.015284 19.434155 6.677251 0.098467 C 0.776686 18.868888 5.654124 -0.136766 C 0.523811 18.689657 15.681219 0.373246 C 0.712772 17.366105 16.363753 0.054431 C 0.689152 16.177666 15.625127 -0.146093 C 0.903123 15.016800 16.320674 0.093442 C 1.193512 16.083914 18.295130 0.114320 C 0.983709 17.308200 17.693818 -0.150494 C 0.540484 20.936938 15.771416 0.367713 C 0.805864 22.202585 16.500170 0.054567 C 0.604398 23.426870 15.871934 -0.144375 C 0.910070 24.582221 16.585430 0.103939 C 1.532530 23.385509 18.418533 0.089123 C 1.268540 22.163981 17.805554 -0.155956 C 0.006947 19.908428 13.836000 0.382190 C 13.503773 19.982878 12.409007 0.053942 C 13.113346 18.901977 11.685190 -0.146230 C 12.635385 19.023303 10.419743 0.086855 C 12.984130 21.287128 10.446667 0.110781 C 13.448196 21.237495 11.755642 -0.150589 C 11.137591 24.777996 25.214701 0.374695 C 9.723161 25.155760 25.472726 0.061462 C 9.125711 25.064766 26.655156 -0.134538 C 7.847444 25.500435 26.834652 0.111672 C 7.752964 26.253205 24.718394 0.079342 C 8.995105 25.812021 24.465305 -0.143937 C 13.048043 24.962742 24.043489 0.368110 C 13.770542 25.412198 22.831442 0.066406 C 13.092505 25.994010 21.777352 -0.151425 C 13.784436 26.333170 20.615116 0.076732 C 1.881275 25.660364 21.579907 0.086396 C 1.246310 25.266056 22.746631 -0.144657 C 13.029981 23.832208 26.013458 0.378262 C 13.787215 23.156645 27.070689 0.058186 C 1.275488 23.178704 27.094921 -0.138294 C 1.952135 22.550017 28.113561 0.088388 C 0.015284 21.926845 29.114251 0.098467 C 13.117514 22.492112 28.091124 -0.136766 C 6.423289 4.902657 29.192781 0.373246 C 6.234328 3.579105 28.510247 0.054431 C 6.257948 2.390666 29.248873 -0.146093 C 6.043977 1.229800 28.553326 0.093442 C 5.753588 2.296914 26.578870 0.114320 C 5.963391 3.521200 27.180182 -0.150494 C 6.406616 7.149938 29.102584 0.367713 C 6.141236 8.415585 28.373830 0.054567 C 6.342702 9.639870 29.002066 -0.144375 C 6.037030 10.795221 28.288570 0.103939 C 5.414570 9.598509 26.455467 0.089123 C 5.678560 8.376981 27.068446 -0.155956 C 6.940153 6.121428 31.038000 0.382190 C 7.337527 6.195878 32.464993 0.053942 C 7.727954 5.114977 33.188810 -0.146230 C 8.205915 5.236303 34.454257 0.086855 C 7.857170 7.500128 34.427333 0.110781 C 7.393104 7.450495 33.118358 -0.150589 C 9.703709 10.990996 19.659299 0.374695 C 11.118139 11.368760 19.401274 0.061463 C 11.715589 11.277766 18.218844 -0.134538 C 12.993856 11.713435 18.039348 0.111672 C 13.088336 12.466205 20.155606 0.079341 C 11.846195 12.025021 20.408695 -0.143937 C 7.793257 11.175742 20.830511 0.368110 C 7.070758 11.625198 22.042558 0.066406 C 7.748795 12.207010 23.096648 -0.151425 C 7.056864 12.546170 24.258884 0.076732 C 5.065825 11.873364 23.294093 0.086396 C 5.700790 11.479056 22.127369 -0.144657 C 7.811319 10.045208 18.860542 0.378262 C 7.054085 9.369645 17.803311 0.058186 C 5.671612 9.391704 17.779079 -0.138294 C 4.994965 8.763017 16.760439 0.088388 C 6.931816 8.139845 15.759749 0.098467 C 7.723786 8.705112 16.782876 -0.136766 C 7.470911 8.884343 6.755781 0.373246 C 7.659872 10.207895 6.073247 0.054431 C 7.636252 11.396334 6.811873 -0.146093 C 7.850223 12.557200 6.116326 0.093442 C 8.140612 11.490086 4.141870 0.114320 C 7.930809 10.265800 4.743182 -0.150494 C 7.487584 6.637062 6.665584 0.367713 C 7.752964 5.371415 5.936830 0.054567 C 7.551498 4.147130 6.565066 -0.144375 C 7.857170 2.991779 5.851570 0.103939 C 8.479630 4.188491 4.018467 0.089123 C 8.215640 5.410019 4.631446 -0.155956 C 6.954047 7.665572 8.601000 0.382190 C 6.556673 7.591122 10.027993 0.053942 C 6.166246 8.672023 10.751810 -0.146230 C 5.688285 8.550697 12.017257 0.086855 C 6.037030 6.286872 11.990333 0.110781 C 6.501096 6.336505 10.681358 -0.150589 C 4.190491 2.796004 42.096299 0.374695 C 2.776061 2.418240 41.838274 0.061462 C 2.178611 2.509234 40.655844 -0.134538 C 0.900344 2.073565 40.476348 0.111672 C 0.805864 1.320795 42.592606 0.079341 C 2.048005 1.761979 42.845695 -0.143937 C 6.100943 2.611258 43.267511 0.368110 C 6.823442 2.161802 44.479558 0.066406 C 6.145405 1.579990 0.659648 -0.151425 C 6.837336 1.240830 1.821884 0.076732 C 8.828375 1.913636 0.857093 0.086396 C 8.193410 2.307944 44.564369 -0.144657 C 6.082881 3.741792 41.297542 0.378262 C 6.840115 4.417355 40.240311 0.058186 C 8.222588 4.395296 40.216079 -0.138294 C 8.899235 5.023983 39.197439 0.088388 C 6.962384 5.647155 38.196749 0.098467 C 6.170414 5.081888 39.219876 -0.136766 I 4.585364 12.080997 3.459337 -0.460048 I 1.092779 14.387286 5.154676 -0.424709 I 4.176458 11.714814 39.310073 -0.460506 I 4.255655 13.672016 43.293538 -0.449766 I 4.619405 8.434335 36.447560 -0.468132 I 2.584043 4.658903 37.394402 -0.460609 I 9.308836 1.706003 25.896337 -0.460048 I 12.801421 26.973714 27.591676 -0.424708 I 9.717742 2.072186 16.873073 -0.460506 I 9.638545 0.114984 20.856538 -0.449766 I 9.274795 5.352665 14.010560 -0.468131 I 11.310157 9.128097 14.957402 -0.460608 I 11.532464 15.493003 18.977663 -0.460048 I 8.039879 13.186714 17.282324 -0.424709 I 11.123558 15.859186 28.000927 -0.460506 I 11.202755 13.901984 24.017462 -0.449766 I 11.566505 19.139665 30.863440 -0.468132 I 9.531143 22.915097 29.916598 -0.460609 I 2.361736 25.867997 41.414663 -0.460048 I 5.854321 0.600286 39.719324 -0.424708 I 2.770642 25.501814 5.563927 -0.460506 I 2.691445 27.459016 1.580462 -0.449766 I 2.327695 22.221335 8.426440 -0.468131 I 4.363057 18.445903 7.479598 -0.460608 I 9.308836 15.493003 41.414663 -0.460048 I 12.801421 13.186714 39.719324 -0.424708 I 9.717742 15.859186 5.563927 -0.460506 I 9.638545 13.901984 1.580462 -0.449766 I 9.274795 19.139665 8.426440 -0.468131 I 11.310157 22.915097 7.479598 -0.460608 I 4.585364 25.867997 18.977663 -0.460048 I 1.092779 0.600286 17.282324 -0.424708 I 4.176458 25.501814 28.000927 -0.460506 I 4.255655 27.459016 24.017462 -0.449767 I 4.619405 22.221335 30.863440 -0.468132 I 2.584043 18.445903 29.916598 -0.460609 I 2.361736 12.080997 25.896337 -0.460048 I 5.854321 14.387286 27.591676 -0.424708 I 2.770642 11.714814 16.873073 -0.460506 I 2.691445 13.672016 20.856538 -0.449766 I 2.327695 8.434335 14.010560 -0.468131 I 4.363057 4.658903 14.957402 -0.460608 I 11.532464 1.706003 3.459337 -0.460048 I 8.039879 26.973714 5.154676 -0.424709 I 11.123558 2.072186 39.310073 -0.460506 I 11.202755 0.114984 43.293538 -0.449766 I 11.566505 5.352665 36.447560 -0.468132 I 9.531143 9.128097 37.394402 -0.460609 N 1.332454 8.112271 38.193159 -0.163326 N 1.218521 12.350395 1.934069 -0.175388 N 7.161071 12.314548 41.405240 -0.167335 N 13.752479 10.502937 42.348491 -0.389789 N 11.722537 10.207895 41.149907 -0.368813 N 11.760051 11.465269 43.162954 -0.383903 N 1.183786 1.169138 4.779081 -0.155547 N 1.375526 10.792464 4.611252 -0.163696 N 12.535347 6.460588 12.629787 -0.157575 N 0.700268 5.986315 6.027476 -0.387293 N 0.191740 4.894385 8.093923 -0.390211 N 0.202855 7.262992 7.981738 -0.389717 N 12.561746 5.674729 15.756159 -0.163326 N 12.675679 1.436605 24.371069 -0.175388 N 6.733129 1.472452 18.968240 -0.167335 N 0.141721 3.284063 19.911491 -0.389789 N 2.171663 3.579105 18.712907 -0.368813 N 2.134149 2.321731 20.725954 -0.383903 N 12.710414 12.617862 27.216081 -0.155547 N 12.518674 2.994536 27.048252 -0.163696 N 1.358853 7.326412 35.066787 -0.157575 N 13.193932 7.800685 28.464476 -0.387292 N 13.702460 8.892615 30.530923 -0.390212 N 13.691345 6.524008 30.418738 -0.389717 N 8.279554 19.461729 29.117841 -0.163326 N 8.165621 15.223605 20.502931 -0.175388 N 0.213971 15.259452 25.905760 -0.167335 N 6.805379 17.071063 24.962509 -0.389789 N 4.775437 17.366105 26.161093 -0.368813 N 4.812951 16.108731 24.148046 -0.383903 N 8.130886 26.404862 17.657919 -0.155547 N 8.322626 16.781536 17.825748 -0.163696 N 5.588247 21.113412 9.807213 -0.157575 N 7.647368 21.587685 16.409524 -0.387293 N 7.138840 22.679615 14.343077 -0.390211 N 7.149955 20.311008 14.455262 -0.389717 N 5.614646 21.899271 6.680841 -0.163326 N 5.728579 26.137395 42.939931 -0.175388 N 13.680229 26.101548 3.468760 -0.167335 N 7.088821 24.289937 2.525509 -0.389789 N 9.118763 23.994895 3.724093 -0.368813 N 9.081249 25.252269 1.711046 -0.383903 N 5.763314 14.956138 40.094919 -0.155547 N 5.571574 24.579464 40.262748 -0.163696 N 8.305953 20.247588 32.244213 -0.157575 N 6.246832 19.773315 38.846524 -0.387293 N 6.755360 18.681385 36.780077 -0.390212 N 6.744245 21.049992 36.892262 -0.389717 N 12.561746 19.461729 6.680841 -0.163326 N 12.675679 15.223605 42.939931 -0.175388 N 6.733129 15.259452 3.468760 -0.167335 N 0.141721 17.071063 2.525509 -0.389789 N 2.171663 17.366105 3.724093 -0.368813 N 2.134149 16.108731 1.711046 -0.383903 N 12.710414 26.404862 40.094919 -0.155547 N 12.518674 16.781536 40.262748 -0.163696 N 1.358853 21.113412 32.244213 -0.157575 N 13.193932 21.587685 38.846524 -0.387292 N 13.702460 22.679615 36.780077 -0.390212 N 13.691345 20.311008 36.892262 -0.389717 N 1.332454 21.899271 29.117841 -0.163326 N 1.218521 26.137395 20.502931 -0.175388 N 7.161071 26.101548 25.905760 -0.167335 N 13.752479 24.289937 24.962509 -0.389789 N 11.722537 23.994895 26.161093 -0.368813 N 11.760051 25.252269 24.148046 -0.383903 N 1.183786 14.956138 17.657919 -0.155547 N 1.375526 24.579464 17.825748 -0.163696 N 12.535347 20.247588 9.807213 -0.157575 N 0.700268 19.773315 16.409524 -0.387293 N 0.191740 18.681385 14.343077 -0.390211 N 0.202855 21.049992 14.455262 -0.389717 N 5.614646 8.112271 15.756159 -0.163326 N 5.728579 12.350395 24.371069 -0.175388 N 13.680229 12.314548 18.968240 -0.167335 N 7.088821 10.502937 19.911491 -0.389789 N 9.118763 10.207895 18.712907 -0.368813 N 9.081249 11.465269 20.725954 -0.383903 N 5.763314 1.169138 27.216081 -0.155547 N 5.571574 10.792464 27.048252 -0.163696 N 8.305953 6.460588 35.066787 -0.157575 N 6.246832 5.986315 28.464476 -0.387292 N 6.755360 4.894385 30.530923 -0.390212 N 6.744245 7.262992 30.418738 -0.389717 N 8.279554 5.674729 38.193159 -0.163326 N 8.165621 1.436605 1.934069 -0.175388 N 0.213971 1.472452 41.405240 -0.167335 N 6.805379 3.284063 42.348491 -0.389789 N 4.775437 3.579105 41.149907 -0.368813 N 4.812951 2.321731 43.162954 -0.383903 N 8.130886 12.617862 4.779081 -0.155547 N 8.322626 2.994536 4.611252 -0.163696 N 5.588247 7.326412 12.629787 -0.157575 N 7.647368 7.800685 6.027476 -0.387293 N 7.138840 8.892615 8.093923 -0.390211 N 7.149955 6.524008 7.981738 -0.389717 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 2.109556 12.522181 3.774801 0.445951 132.129543 0.33141001E+04 0.12239182E+06 21.198668 18.785516 0.312494 1.849438 0.998664 60.295035 180.830897 0.415343 0.399312 -1.137562 0.013811 0.014040 -0.005858 0.020547 0.010040 -0.019264 -0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216838 21.998675 2.637262 2.501607 26.809269 -4.667815 23.842570 -0.000000 2 Zn 5.321201 13.167964 41.016631 0.460900 141.699197 0.32239481E+04 0.11822869E+06 22.232993 18.568673 0.299965 1.851498 0.998240 59.647182 178.183314 0.416453 0.401056 -1.136473 0.002869 0.007453 0.016995 0.018778 0.013456 -0.019756 0.017190 -0.002357 0.084083 -0.037916 -0.000515 0.038431 26.925026 32.462326 0.388920 -0.040020 27.553993 -3.540898 20.758759 0.000000 3 Zn 2.442045 7.128982 36.796231 0.465495 139.662174 0.32352750E+04 0.11867565E+06 21.947279 18.553892 0.304655 1.853609 0.998366 59.432522 177.211886 0.418471 0.399016 -1.138618 0.003327 -0.004902 0.012693 0.014007 0.025760 0.030314 0.007164 0.000700 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048546 -3.453260 0.620878 21.171467 2.103713 33.464471 0.000000 4 Zn 11.784644 1.264819 26.211801 0.445951 132.129538 0.33140998E+04 0.12239181E+06 21.198668 18.785516 0.312494 1.849438 0.998664 60.295032 180.830889 0.415343 0.399312 -1.137562 -0.013811 -0.014040 -0.005858 0.020547 0.010039 0.019264 0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216839 21.998675 2.637262 -2.501606 26.809273 4.667816 23.842568 -0.000000 5 Zn 8.572999 0.619036 18.579631 0.460901 141.699179 0.32239477E+04 0.11822866E+06 22.232991 18.568671 0.299965 1.851499 0.998240 59.647178 178.183295 0.416453 0.401056 -1.136473 -0.002869 -0.007453 0.016995 0.018778 0.013456 0.019756 -0.017190 -0.002357 0.084084 -0.037916 -0.000515 0.038431 26.925022 32.462320 0.388920 0.040020 27.553989 3.540899 20.758757 0.000000 6 Zn 11.452155 6.658018 14.359231 0.465495 139.662168 0.32352748E+04 0.11867564E+06 21.947280 18.553892 0.304655 1.853609 0.998366 59.432518 177.211877 0.418471 0.399016 -1.138618 -0.003327 0.004902 0.012693 0.014007 0.025760 -0.030314 -0.007164 0.000699 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048547 -3.453260 -0.620879 21.171468 -2.103713 33.464472 0.000000 7 Zn 9.056656 15.051819 18.662199 0.445950 132.129557 0.33141004E+04 0.12239184E+06 21.198670 18.785517 0.312494 1.849438 0.998664 60.295038 180.830910 0.415343 0.399312 -1.137562 0.013811 -0.014040 0.005858 0.020547 -0.010040 0.019264 -0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216841 21.998678 -2.637262 -2.501607 26.809272 -4.667815 23.842572 -0.000000 8 Zn 12.268301 14.406036 26.294369 0.460900 141.699205 0.32239483E+04 0.11822869E+06 22.232993 18.568673 0.299965 1.851498 0.998240 59.647184 178.183319 0.416453 0.401056 -1.136473 0.002869 -0.007453 -0.016995 0.018778 -0.013456 0.019756 0.017190 -0.002357 0.084083 -0.037916 -0.000515 0.038431 26.925027 32.462328 -0.388920 0.040020 27.553994 -3.540899 20.758759 0.000000 9 Zn 9.389145 20.445018 30.514769 0.465495 139.662160 0.32352745E+04 0.11867563E+06 21.947278 18.553891 0.304655 1.853609 0.998366 59.432517 177.211869 0.418471 0.399016 -1.138618 0.003327 0.004902 -0.012693 0.014007 -0.025760 -0.030314 0.007164 0.000700 -0.002279 -0.036243 -0.007358 0.043601 26.561494 25.048545 3.453260 -0.620878 21.171467 2.103713 33.464470 0.000000 10 Zn 4.837544 26.309181 41.099199 0.445951 132.129528 0.33140996E+04 0.12239180E+06 21.198666 18.785515 0.312494 1.849438 0.998664 60.295030 180.830878 0.415343 0.399312 -1.137562 -0.013811 0.014040 0.005858 0.020547 -0.010039 -0.019264 0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216836 21.998674 -2.637262 2.501607 26.809268 4.667815 23.842567 -0.000000 11 Zn 1.625899 26.954964 3.857369 0.460901 141.699175 0.32239475E+04 0.11822866E+06 22.232990 18.568671 0.299965 1.851499 0.998240 59.647177 178.183293 0.416453 0.401056 -1.136473 -0.002869 0.007453 -0.016995 0.018778 -0.013455 -0.019756 -0.017190 -0.002357 0.084084 -0.037916 -0.000515 0.038431 26.925023 32.462322 -0.388920 -0.040020 27.553988 3.540899 20.758757 0.000000 12 Zn 4.505055 20.915982 8.077769 0.465495 139.662175 0.32352750E+04 0.11867565E+06 21.947279 18.553892 0.304655 1.853609 0.998366 59.432522 177.211887 0.418471 0.399016 -1.138618 -0.003327 -0.004902 -0.012693 0.014007 -0.025760 0.030314 -0.007164 0.000699 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048547 3.453261 0.620878 21.171467 -2.103712 33.464471 0.000001 13 Zn 11.784644 15.051819 41.099199 0.445951 132.129525 0.33140995E+04 0.12239179E+06 21.198667 18.785515 0.312494 1.849438 0.998664 60.295029 180.830878 0.415343 0.399312 -1.137562 -0.013811 -0.014040 0.005858 0.020547 0.010039 -0.019264 -0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216837 21.998674 2.637262 2.501607 26.809268 -4.667815 23.842568 -0.000000 14 Zn 8.572999 14.406036 3.857369 0.460901 141.699175 0.32239475E+04 0.11822866E+06 22.232990 18.568671 0.299965 1.851499 0.998240 59.647177 178.183293 0.416453 0.401056 -1.136473 -0.002869 -0.007453 -0.016995 0.018778 0.013455 -0.019756 0.017190 -0.002357 0.084084 -0.037916 -0.000515 0.038431 26.925022 32.462322 0.388920 -0.040020 27.553988 -3.540899 20.758757 0.000000 15 Zn 11.452155 20.445018 8.077769 0.465495 139.662172 0.32352749E+04 0.11867565E+06 21.947279 18.553892 0.304655 1.853609 0.998366 59.432521 177.211886 0.418471 0.399016 -1.138618 -0.003327 0.004902 -0.012693 0.014007 0.025760 0.030314 0.007164 0.000699 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048547 -3.453261 0.620878 21.171467 2.103712 33.464471 0.000001 16 Zn 2.109556 26.309181 18.662199 0.445950 132.129574 0.33141009E+04 0.12239185E+06 21.198671 18.785518 0.312494 1.849438 0.998664 60.295042 180.830922 0.415343 0.399312 -1.137562 0.013811 0.014040 0.005858 0.020547 0.010040 0.019264 0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216842 21.998679 2.637262 -2.501607 26.809275 4.667816 23.842573 -0.000000 17 Zn 5.321201 26.954964 26.294369 0.460900 141.699198 0.32239481E+04 0.11822869E+06 22.232993 18.568673 0.299965 1.851498 0.998240 59.647182 178.183314 0.416453 0.401056 -1.136473 0.002869 0.007453 -0.016995 0.018778 0.013456 0.019756 -0.017190 -0.002357 0.084083 -0.037916 -0.000515 0.038431 26.925026 32.462325 0.388920 0.040020 27.553994 3.540899 20.758758 0.000000 18 Zn 2.442045 20.915982 30.514769 0.465495 139.662168 0.32352747E+04 0.11867564E+06 21.947279 18.553892 0.304655 1.853609 0.998366 59.432519 177.211877 0.418471 0.399016 -1.138618 0.003327 -0.004902 -0.012693 0.014007 0.025760 -0.030314 -0.007164 0.000700 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048546 -3.453260 -0.620878 21.171467 -2.103713 33.464471 0.000000 19 Zn 4.837544 12.522181 26.211801 0.445951 132.129531 0.33140997E+04 0.12239180E+06 21.198667 18.785516 0.312494 1.849438 0.998664 60.295031 180.830886 0.415343 0.399312 -1.137562 -0.013811 0.014040 -0.005858 0.020547 -0.010039 0.019264 -0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216838 21.998674 -2.637262 -2.501607 26.809271 -4.667815 23.842567 -0.000000 20 Zn 1.625899 13.167964 18.579631 0.460900 141.699185 0.32239478E+04 0.11822867E+06 22.232991 18.568672 0.299965 1.851499 0.998240 59.647179 178.183300 0.416453 0.401056 -1.136473 -0.002869 0.007453 0.016995 0.018778 -0.013455 0.019756 0.017190 -0.002357 0.084084 -0.037916 -0.000515 0.038431 26.925024 32.462324 -0.388920 0.040019 27.553990 -3.540899 20.758758 0.000000 21 Zn 4.505055 7.128982 14.359231 0.465495 139.662160 0.32352746E+04 0.11867563E+06 21.947279 18.553892 0.304655 1.853609 0.998366 59.432516 177.211870 0.418471 0.399016 -1.138618 -0.003327 -0.004902 0.012693 0.014007 -0.025760 -0.030314 0.007164 0.000699 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048546 3.453260 -0.620878 21.171467 2.103713 33.464471 0.000000 22 Zn 9.056656 1.264819 3.774801 0.445951 132.129540 0.33141000E+04 0.12239182E+06 21.198668 18.785516 0.312494 1.849438 0.998664 60.295034 180.830896 0.415343 0.399312 -1.137562 0.013811 -0.014040 -0.005858 0.020547 -0.010040 -0.019264 0.022474 -0.007666 0.016627 -0.023228 -0.013085 0.036313 24.216838 21.998675 -2.637262 2.501607 26.809269 4.667815 23.842570 -0.000000 23 Zn 12.268301 0.619036 41.016631 0.460900 141.699200 0.32239482E+04 0.11822869E+06 22.232993 18.568673 0.299965 1.851498 0.998240 59.647183 178.183316 0.416453 0.401056 -1.136473 0.002869 -0.007453 0.016995 0.018778 -0.013456 -0.019756 -0.017190 -0.002357 0.084083 -0.037916 -0.000515 0.038431 26.925026 32.462326 -0.388920 -0.040020 27.553993 3.540899 20.758759 0.000000 24 Zn 9.389145 6.658018 36.796231 0.465495 139.662174 0.32352750E+04 0.11867565E+06 21.947279 18.553892 0.304655 1.853609 0.998366 59.432522 177.211887 0.418471 0.399016 -1.138618 0.003327 0.004902 0.012693 0.014007 -0.025760 0.030314 -0.007164 0.000700 -0.002279 -0.036243 -0.007358 0.043601 26.561495 25.048547 3.453261 0.620878 21.171467 -2.103713 33.464471 0.000000 25 H 0.533537 2.390666 7.745252 0.140312 1.141207 0.82195313E+01 0.79830922E+02 1.694925 1.596686 -1.071141 2.382631 0.998131 3.176316 8.352917 0.542199 1.163116 -0.738891 -0.004827 -0.006964 0.039851 0.040742 0.002943 -0.002528 -0.014289 -0.011038 0.041424 -0.013257 -0.009523 0.022780 1.722205 1.351205 -0.042629 -0.147141 1.569525 0.137809 2.245884 -0.000001 26 H 0.851714 0.410853 6.596478 0.095790 1.565588 0.11933568E+02 0.12894206E+03 2.219067 2.015586 -1.093427 2.350658 0.996526 3.745472 10.853754 0.444036 1.276625 -0.712280 -0.009420 -0.038488 0.032526 0.051264 0.008714 -0.008733 -0.005013 -0.016684 0.057048 -0.022515 -0.000487 0.023002 2.320637 1.705157 0.009921 -0.000167 3.231281 -0.457678 2.025475 -0.000001 27 H 1.353295 2.280370 3.208491 0.085111 1.642107 0.12550496E+02 0.13766924E+03 2.287528 2.060811 -1.314514 2.237415 0.993607 4.011014 11.806691 0.440031 1.268956 -0.711583 0.000818 0.007368 -0.043955 0.044575 0.003255 0.002442 -0.013627 -0.028157 0.014474 -0.017805 -0.004521 0.022325 2.403379 1.856378 -0.065704 -0.388760 1.957324 0.341842 3.396436 0.000001 28 H 1.029560 4.320846 4.231618 0.127168 1.238321 0.92716564E+01 0.93257432E+02 1.822486 1.720743 -1.097996 2.355976 0.997877 3.387035 9.210319 0.508480 1.197584 -0.729936 0.002685 0.028218 -0.026518 0.038816 0.001436 -0.006378 -0.013495 -0.006824 0.049885 -0.013750 -0.010506 0.024256 1.840291 1.431404 0.016166 -0.053289 2.346331 -0.231127 1.743137 0.000001 29 H 0.270937 9.686746 7.453571 0.139358 1.115825 0.79807716E+01 0.76815929E+02 1.652938 1.558424 -1.073370 2.377079 0.998152 3.176727 8.271666 0.557625 1.141190 -0.743642 -0.014193 0.009677 0.037592 0.041331 -0.004156 -0.008887 0.015388 -0.008414 0.027580 -0.013541 -0.009861 0.023402 1.682060 1.407153 0.034376 -0.301568 1.509097 -0.123907 2.129928 -0.000001 30 H 0.775296 11.633471 6.277873 0.091584 1.684372 0.13179866E+02 0.14665422E+03 2.350210 2.131001 -1.346638 2.221653 0.994040 4.046825 12.078581 0.426025 1.292075 -0.706920 -0.009004 0.033823 0.028636 0.045223 -0.000244 -0.012451 0.004563 -0.001021 0.055731 -0.014831 -0.009018 0.023848 2.425493 1.759672 -0.128466 -0.112679 3.425525 0.421793 2.091283 -0.000001 31 H 1.845150 9.587480 3.123230 0.093477 1.482634 0.11264203E+02 0.11944064E+03 2.101253 1.928256 -1.050269 2.374796 0.996400 3.649745 10.328243 0.466653 1.237828 -0.720953 0.013826 -0.006791 -0.047531 0.049964 -0.002886 -0.007709 0.010069 -0.031963 0.038327 -0.024005 0.001288 0.022717 2.181443 1.713167 0.065275 -0.404088 1.827551 -0.338020 3.003612 0.000001 32 H 1.399146 7.552519 4.173282 0.137607 1.148207 0.83699649E+01 0.81509564E+02 1.682699 1.595075 -1.122014 2.352841 0.997634 3.225041 8.440921 0.551761 1.139908 -0.744007 0.007222 -0.031797 -0.024560 0.040822 -0.004730 -0.007916 0.013695 -0.008027 0.038511 -0.012947 -0.010455 0.023402 1.692980 1.341712 -0.050951 -0.081721 2.167872 0.201495 1.569356 0.000001 33 H 13.175870 4.251911 10.361407 0.127539 1.189045 0.87157401E+01 0.85758872E+02 1.726689 1.630313 -1.093292 2.359915 0.997679 3.275174 8.622699 0.544330 1.143586 -0.743246 0.001474 -0.036586 -0.010024 0.037963 0.004142 -0.000794 -0.003788 -0.033838 -0.028207 -0.012756 -0.009829 0.022585 1.750845 1.375678 -0.050310 -0.121703 2.048524 0.348583 1.828333 -0.000001 34 H 12.363059 4.458716 12.483947 0.105454 1.530869 0.11504921E+02 0.12258141E+03 2.162625 1.964230 -0.984384 2.413105 0.997593 3.531347 10.001716 0.457123 1.257571 -0.718448 -0.008789 -0.047341 0.021152 0.052591 -0.000824 -0.004558 -0.000741 -0.047378 0.008894 -0.025909 0.003665 0.022244 2.276834 1.810165 0.349127 -0.336418 2.525007 -0.681309 2.495328 -0.000001 35 H 12.995245 8.335620 12.439073 0.090823 1.647308 0.12722634E+02 0.14100813E+03 2.356567 2.123241 -1.417125 2.194425 0.992361 4.103235 12.418949 0.415897 1.328779 -0.698574 0.008947 0.044720 0.017915 0.048999 0.012710 -0.001462 -0.006360 -0.030131 0.003315 -0.020296 -0.000947 0.021242 2.481031 1.827939 -0.031588 -0.105521 2.986081 0.804504 2.629071 -0.000001 36 H 13.721912 8.241869 10.235759 0.130410 1.249599 0.93416634E+01 0.94498682E+02 1.864770 1.751468 -1.103810 2.359572 0.997851 3.409885 9.415654 0.491692 1.231436 -0.722104 0.011295 0.037737 -0.011343 0.040992 0.003154 -0.004330 -0.000001 -0.034850 -0.035782 -0.016151 -0.007525 0.023676 1.904722 1.558677 0.226697 -0.232694 2.074266 -0.376245 2.081224 -0.000001 37 H 9.599503 10.905517 39.919910 0.124391 1.139195 0.84207040E+01 0.85353352E+02 1.920028 1.784067 -1.518677 2.159006 0.991498 4.032939 12.212972 0.426313 1.417441 -0.677933 0.018489 -0.011065 -0.030978 0.037734 -0.001895 -0.004083 0.003536 0.011013 0.046217 -0.013815 -0.002989 0.016804 1.985837 2.017882 -0.300759 -0.298411 1.782488 0.418044 2.157141 0.000000 38 H 7.437565 11.572808 39.628229 0.087717 1.454290 0.10832484E+02 0.11551072E+03 2.172532 1.959625 -1.301456 2.246453 0.993418 4.032359 12.033252 0.432079 1.329380 -0.697387 -0.013737 -0.011338 -0.042298 0.045895 -0.005310 -0.002365 0.003909 0.004701 0.037687 -0.012257 -0.001635 0.013893 2.294063 2.300404 0.029651 0.734065 1.810424 0.220868 2.771361 -0.000000 39 H 7.275003 12.904632 43.285460 0.084648 1.477222 0.10991691E+02 0.11807733E+03 2.215503 1.987142 -1.468219 2.164258 0.991107 4.212391 12.772034 0.423233 1.347177 -0.692478 -0.014628 0.019435 0.035605 0.043121 -0.004729 0.003776 0.005628 0.004113 0.037325 -0.013171 -0.001064 0.014235 2.357444 2.556414 -0.505735 -0.652278 1.998497 0.460921 2.517420 0.000000 40 H 9.381364 12.157377 43.702789 0.116299 1.361966 0.10392177E+02 0.11009000E+03 2.093939 1.931197 -1.558913 2.132428 0.991546 4.101830 12.353012 0.429622 1.345792 -0.692610 0.012413 0.007656 0.032288 0.035429 -0.002037 0.002636 0.004123 -0.007745 0.019899 -0.008589 -0.000263 0.008852 2.170809 2.218767 -0.020765 0.466819 1.645683 0.141194 2.647976 0.000001 41 H 12.160204 12.375211 0.596824 0.122620 1.278268 0.98505747E+01 0.10312411E+03 2.008735 1.879890 -1.616244 2.103837 0.991530 4.142584 12.464617 0.434883 1.345348 -0.691602 -0.034168 0.008799 -0.003183 0.035426 -0.005574 -0.001799 0.000372 0.008036 -0.017534 -0.006150 -0.003842 0.009992 2.078097 2.764961 -0.168153 0.151250 1.650330 0.047519 1.818998 0.000000 42 H 13.307865 12.921176 2.553331 0.096676 1.456753 0.11524072E+02 0.12485477E+03 2.175373 2.024190 -1.455619 2.180251 0.991723 4.087807 12.313240 0.424013 1.333300 -0.696576 -0.028311 0.018523 0.031037 0.045912 -0.004596 -0.003956 0.000771 0.014301 0.001181 -0.008714 -0.001270 0.009984 2.230956 2.058360 -0.233399 -0.422864 1.946771 0.388982 2.687736 0.000000 43 H 2.827470 11.804429 0.906455 0.088388 1.671262 0.13041692E+02 0.14579050E+03 2.384369 2.151164 -1.544841 2.127742 0.991255 4.292915 13.151295 0.411781 1.330590 -0.696667 0.045894 -0.001109 -0.007214 0.046471 -0.002678 -0.006315 0.012109 0.006688 0.001017 -0.014121 -0.000381 0.014502 2.532590 3.710487 -0.017269 0.289335 1.828423 -0.032569 2.058859 0.000001 44 H 1.742333 11.117837 43.837411 0.135355 1.361581 0.10447988E+02 0.10959415E+03 2.029413 1.893143 -1.378533 2.232759 0.994083 3.684716 10.645209 0.453927 1.286369 -0.708370 0.024622 -0.014969 -0.029235 0.041049 -0.014822 -0.008075 0.003757 0.012065 -0.006259 -0.015141 -0.005342 0.020483 2.081062 2.034394 -0.158655 -0.306573 1.765756 0.402355 2.443037 0.000001 45 H 1.756227 9.841161 40.902651 0.127626 1.408986 0.10756837E+02 0.11397892E+03 2.091287 1.929359 -1.441340 2.197681 0.993142 3.836500 11.242692 0.445444 1.297695 -0.704833 0.023220 0.017646 0.025882 0.038993 -0.000513 0.014530 0.003929 0.012885 -0.003653 -0.013718 -0.004468 0.018186 2.182730 2.112881 0.229199 0.276059 1.999093 0.594885 2.436217 0.000001 46 H 2.901109 8.790591 39.197439 0.094238 1.572542 0.11758672E+02 0.12769981E+03 2.273887 2.031099 -1.414135 2.197631 0.992284 4.039854 12.077876 0.428686 1.315634 -0.700764 0.047895 0.006511 0.004288 0.048526 -0.000911 0.007159 0.004131 0.015706 -0.001185 -0.010457 -0.001767 0.012223 2.439471 3.594886 -0.049288 -0.140037 1.845152 0.143177 1.878375 0.000001 47 H 13.460701 7.751051 37.451840 0.083428 1.386783 0.10213670E+02 0.10797070E+03 2.139203 1.924699 -1.481606 2.157955 0.991083 4.218584 12.783558 0.425997 1.360114 -0.689249 -0.023678 -0.016193 -0.034863 0.045148 -0.001051 0.001050 0.007502 0.016221 0.012281 -0.013476 0.005942 0.007534 2.308128 2.066362 0.286621 0.435224 1.950106 0.678406 2.907917 -0.000000 48 H 12.169930 8.636177 39.206414 0.128681 1.356596 0.10329283E+02 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-0.368813 43.692860 0.55042433E+03 0.13473574E+05 10.403207 7.574285 0.283075 2.095721 0.998899 29.282063 80.832460 0.640183 0.390856 -1.101497 -0.068286 0.058165 0.095714 0.131176 0.050251 0.097755 -0.091626 -0.054859 -0.144424 -0.173445 0.066604 0.106841 13.345741 19.369302 5.975692 3.678278 10.671688 4.286800 9.996233 0.000003 630 N 9.081249 11.465269 20.725954 -0.383903 43.717467 0.54035930E+03 0.13165913E+05 10.357142 7.482729 0.386718 2.128208 0.999020 29.239853 80.520817 0.646948 0.388569 -1.103147 -0.066183 -0.073829 -0.092991 0.135934 -0.062772 -0.074098 -0.101451 -0.004402 -0.112088 -0.165481 0.067346 0.098134 13.329746 19.861308 -0.045019 -7.445734 7.079237 1.973924 13.048694 0.000002 631 N 5.763314 1.169138 27.216081 -0.155547 34.509990 0.48992641E+03 0.11747037E+05 9.141772 7.363168 -0.317267 1.947588 0.996625 27.228713 76.463306 0.615572 0.414982 -1.076034 0.020095 0.089287 0.052757 0.105637 -0.015461 -0.006673 -0.033152 0.047442 0.070060 -0.054572 0.016298 0.038275 10.475295 5.748866 0.957090 1.180424 14.578305 1.918052 11.098714 0.000000 632 N 5.571574 10.792464 27.048252 -0.163696 35.113089 0.49771711E+03 0.11966852E+05 9.199524 7.391075 -0.288113 1.949725 0.997843 27.398208 76.748899 0.618935 0.411589 -1.079520 0.017242 -0.091744 0.055743 0.108727 0.008390 -0.003233 0.042466 0.041026 0.043474 -0.055204 0.014304 0.040900 10.559510 5.878223 -1.267545 2.409281 13.644007 -2.707996 12.156301 0.000001 633 N 8.305953 6.460588 35.066787 -0.157575 35.935377 0.49723750E+03 0.11968778E+05 9.430345 7.432097 -0.307586 1.952449 0.996062 27.281297 76.806356 0.610844 0.416572 -1.074808 -0.037845 -0.009110 -0.103424 0.110507 -0.000851 -0.020391 0.000518 -0.045226 -0.130481 -0.051677 0.007291 0.044386 11.296691 7.068111 -0.908069 3.880677 10.747511 -0.141535 16.074451 -0.000000 634 N 6.246832 5.986315 28.464476 -0.387292 40.666166 0.50031212E+03 0.11901954E+05 9.714001 7.071773 0.544499 2.177248 0.999695 28.628380 76.718660 0.686882 0.374841 -1.118329 0.036121 0.005385 0.141042 0.145693 -0.005117 -0.063156 -0.003954 0.005769 -0.475421 -0.174147 0.075719 0.098428 12.014558 5.419985 -0.431315 0.759544 22.503108 0.106871 8.120581 -0.000002 635 N 6.755360 4.894385 30.530923 -0.390212 40.981106 0.51461009E+03 0.12295138E+05 9.737738 7.134025 0.625386 2.200855 0.999761 28.683331 76.350788 0.691240 0.370870 -1.124365 -0.021643 0.124734 -0.075270 0.147284 0.025564 -0.012403 0.116476 0.184548 0.057752 -0.175709 0.084470 0.091239 12.385816 6.225436 1.752026 3.430225 12.455754 6.606984 18.476257 -0.000001 636 N 6.744245 7.262992 30.418738 -0.389717 41.136822 0.50497062E+03 0.12021926E+05 9.766495 7.080739 0.551959 2.179244 0.999701 28.593404 76.265598 0.690996 0.372325 -1.121957 -0.024307 -0.126368 -0.060369 0.142141 -0.023888 -0.016965 -0.092830 0.208692 0.103322 -0.168070 0.075796 0.092275 12.488449 6.393803 -1.680098 3.961792 11.233286 -5.718933 19.838259 -0.000001 637 N 8.279554 5.674729 38.193159 -0.163326 36.264056 0.47321811E+03 0.11201271E+05 9.298249 7.102893 -0.085085 2.020164 0.998265 26.807467 73.778076 0.647232 0.399798 -1.090681 -0.050192 -0.043338 0.085713 0.108370 -0.020069 0.037297 0.010865 0.006278 -0.057898 -0.051048 0.009818 0.041229 11.286193 13.007750 0.635844 -0.782910 8.172277 -4.875373 12.678552 0.000001 638 N 8.165621 1.436605 1.934069 -0.175388 34.311849 0.51291667E+03 0.12402683E+05 8.988387 7.441575 -0.234725 1.967338 0.997037 27.471913 76.714802 0.625638 0.404869 -1.085957 -0.052704 0.021491 -0.095392 0.111082 0.014929 -0.038306 0.018571 0.022762 -0.055105 -0.052908 0.008614 0.044294 10.082433 11.548722 1.174087 1.614556 5.964720 -0.603185 12.733856 0.000001 639 N 0.213971 1.472452 41.405240 -0.167335 35.066645 0.47731757E+03 0.11365686E+05 9.196318 7.212476 -0.252533 1.962530 0.997817 27.243662 76.138455 0.629398 0.408689 -1.080597 0.103180 0.033659 0.025152 0.111408 -0.014944 -0.004895 -0.005827 -0.079808 0.090462 -0.058077 0.023961 0.034117 10.848978 14.351790 3.595514 1.574053 7.543084 -1.259572 10.652059 0.000001 640 N 6.805379 3.284063 42.348491 -0.389789 44.419824 0.54786518E+03 0.13359884E+05 10.406620 7.475279 0.395929 2.126318 0.999375 29.304136 80.043820 0.656697 0.382483 -1.110413 -0.135230 -0.030980 -0.023670 0.140738 -0.053162 -0.030229 0.001364 -0.223779 0.235320 -0.166578 0.075247 0.091331 13.348494 9.172336 0.724795 0.328026 10.666613 -8.282226 20.206534 0.000003 641 N 4.775437 3.579105 41.149907 -0.368813 43.692870 0.55042444E+03 0.13473578E+05 10.403210 7.574287 0.283075 2.095721 0.998899 29.282063 80.832470 0.640182 0.390856 -1.101497 0.068285 -0.058165 0.095714 0.131176 0.050251 -0.097755 0.091626 -0.054859 -0.144424 -0.173445 0.066604 0.106841 13.345745 19.369309 5.975694 -3.678279 10.671692 -4.286802 9.996236 0.000003 642 N 4.812951 2.321731 43.162954 -0.383903 43.717461 0.54035922E+03 0.13165911E+05 10.357142 7.482729 0.386718 2.128208 0.999020 29.239850 80.520809 0.646948 0.388569 -1.103147 0.066183 0.073829 -0.092991 0.135934 -0.062772 0.074098 0.101451 -0.004402 -0.112087 -0.165481 0.067346 0.098134 13.329745 19.861307 -0.045019 7.445733 7.079237 -1.973924 13.048693 0.000002 643 N 8.130886 12.617862 4.779081 -0.155547 34.509985 0.48992633E+03 0.11747035E+05 9.141771 7.363167 -0.317266 1.947588 0.996625 27.228710 76.463293 0.615572 0.414982 -1.076034 -0.020095 -0.089287 0.052757 0.105637 -0.015461 0.006673 0.033152 0.047442 0.070059 -0.054572 0.016298 0.038275 10.475294 5.748865 0.957089 -1.180424 14.578301 -1.918051 11.098715 0.000001 644 N 8.322626 2.994536 4.611252 -0.163696 35.113085 0.49771705E+03 0.11966851E+05 9.199524 7.391075 -0.288113 1.949725 0.997843 27.398206 76.748894 0.618935 0.411589 -1.079520 -0.017242 0.091744 0.055743 0.108727 0.008390 0.003233 -0.042466 0.041026 0.043474 -0.055204 0.014304 0.040900 10.559510 5.878223 -1.267545 -2.409281 13.644005 2.707997 12.156300 0.000001 645 N 5.588247 7.326412 12.629787 -0.157575 35.935384 0.49723763E+03 0.11968782E+05 9.430346 7.432098 -0.307587 1.952449 0.996062 27.281301 76.806371 0.610844 0.416572 -1.074808 0.037845 0.009110 -0.103424 0.110507 -0.000851 0.020391 -0.000518 -0.045225 -0.130481 -0.051677 0.007291 0.044386 11.296692 7.068112 -0.908069 -3.880678 10.747510 0.141535 16.074454 -0.000000 646 N 7.647368 7.800685 6.027476 -0.387293 40.666172 0.50031221E+03 0.11901957E+05 9.714001 7.071773 0.544498 2.177248 0.999695 28.628386 76.718675 0.686882 0.374841 -1.118329 -0.036121 -0.005385 0.141042 0.145693 -0.005117 0.063156 0.003954 0.005769 -0.475421 -0.174147 0.075719 0.098428 12.014558 5.419985 -0.431315 -0.759544 22.503109 -0.106872 8.120581 -0.000001 647 N 7.138840 8.892615 8.093923 -0.390211 40.981079 0.51460974E+03 0.12295127E+05 9.737732 7.134021 0.625385 2.200855 0.999761 28.683325 76.350757 0.691240 0.370870 -1.124365 0.021643 -0.124734 -0.075270 0.147284 0.025564 0.012403 -0.116476 0.184549 0.057752 -0.175709 0.084470 0.091239 12.385808 6.225432 1.752025 -3.430222 12.455748 -6.606980 18.476243 -0.000001 648 N 7.149955 6.524008 7.981738 -0.389717 41.136803 0.50497041E+03 0.12021920E+05 9.766491 7.080737 0.551959 2.179244 0.999701 28.593402 76.265581 0.690997 0.372325 -1.121957 0.024307 0.126368 -0.060369 0.142141 -0.023888 0.016965 0.092830 0.208693 0.103322 -0.168070 0.075796 0.092275 12.488442 6.393800 -1.680097 -3.961789 11.233280 5.718929 19.838247 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000283 The total net atomic charge of the unit cell is -0.000012 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= 1314488 The rms potential error without charges in kcal/mol is= 8.27751 The rms potential error with partial charges in kcal/mol is= 1.71904 The RRMSE value at monopole order= 0.20768 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71336 The RRMSE value at monopole order with cloud penetration is= 0.20699 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69496 The RRMSE value at dipole order= 0.08396 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68080 The RRMSE value at dipole order with cloud penetration= 0.08225 ****************************************************** 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.