648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.675000 0.000000 0.000000 }, { 0.000000 27.881000 0.000000 }, { 0.000000 0.000000 45.714000 }] Zn 1.980140 20.744579 8.637203 0.462539 Zn 2.200171 15.536687 42.492534 0.449891 Zn 4.790489 14.714755 3.986261 0.456901 Zn 11.694860 21.076921 31.494203 0.462569 Zn 11.474829 26.284813 19.635534 0.449872 Zn 8.884511 27.106745 26.843261 0.456886 Zn 8.817640 7.136421 14.219797 0.462567 Zn 9.037671 12.344313 26.078466 0.449877 Zn 11.627989 13.166245 18.870739 0.456874 Zn 4.857360 6.804079 37.076797 0.462543 Zn 4.637329 1.596187 3.221008 0.449911 Zn 2.047011 0.774255 41.727739 0.456911 Zn 11.694860 7.136421 37.076797 0.462543 Zn 11.474829 12.344313 3.221008 0.449911 Zn 8.884511 13.166245 41.727739 0.456911 Zn 1.980140 6.804079 14.219797 0.462567 Zn 2.200171 1.596187 26.078466 0.449877 Zn 4.790489 0.774255 18.870739 0.456874 Zn 4.857360 20.744579 31.494203 0.462568 Zn 4.637329 15.536687 19.635534 0.449871 Zn 2.047011 14.714755 26.843261 0.456885 Zn 8.817640 21.076921 8.637203 0.462539 Zn 9.037671 26.284813 42.492534 0.449891 Zn 11.627989 27.106745 3.986261 0.456901 H 2.494320 19.207221 6.207961 0.093135 H 1.378440 18.220233 4.411401 0.127373 H 12.760143 20.035287 7.977093 0.086879 H 11.555375 19.039935 6.258247 0.123743 H 6.826560 16.366147 5.458252 0.091890 H 8.957125 17.205365 5.193110 0.127348 H 6.837500 14.935852 1.778275 0.090785 H 8.976270 15.749977 1.412563 0.127416 H 13.149880 14.986038 43.675156 0.085401 H 11.858960 15.552022 45.503716 0.126828 H 2.609190 16.834548 45.174575 0.088430 H 1.392115 17.486963 1.325706 0.133834 H 11.566315 23.300152 20.045589 0.095339 H 11.988872 21.342905 18.884453 0.134818 H 12.477070 25.480446 16.900466 0.095062 H 12.847662 23.590114 15.620474 0.136771 H 0.403412 22.394019 10.610219 0.097382 H 13.260647 22.187700 12.781634 0.131905 H 1.141863 18.521348 10.441078 0.104144 H 0.291277 18.214657 12.585064 0.133277 H 12.211775 14.294589 16.132471 0.096647 H 12.597410 16.332690 15.085620 0.133116 H 12.068188 16.039939 19.657020 0.092729 H 12.396387 18.114286 18.687883 0.127520 H 11.180680 22.614279 29.064961 0.093134 H 12.296560 23.601267 27.268401 0.127353 H 0.914857 21.786213 30.834093 0.086904 H 2.119625 22.781565 29.115247 0.123741 H 6.848440 25.455353 28.315252 0.091913 H 4.717875 24.616135 28.050110 0.127361 H 6.837500 26.885648 24.635275 0.090771 H 4.698730 26.071523 24.269563 0.127404 H 0.525120 26.835463 20.818156 0.085393 H 1.816040 26.269478 22.646716 0.126828 H 11.065810 24.986952 22.317575 0.088430 H 12.282885 24.334537 24.182706 0.133844 H 2.108685 18.521348 42.902589 0.095342 H 1.686128 20.478594 41.741453 0.134816 H 1.197930 16.341054 39.757466 0.095038 H 0.827337 18.231386 38.477474 0.136733 H 13.271587 19.427481 33.467219 0.097374 H 0.414353 19.633800 35.638634 0.131916 H 12.533138 23.300152 33.298078 0.104129 H 13.383723 23.606843 35.442064 0.133283 H 1.463225 27.526911 38.989471 0.096625 H 1.077590 25.488810 37.942620 0.133078 H 1.606812 25.781561 42.514020 0.092736 H 1.278612 23.707214 41.544883 0.127513 H 9.331820 8.673779 16.649039 0.093133 H 8.215940 9.660766 18.445599 0.127355 H 5.922642 7.845713 14.879907 0.086903 H 4.717875 8.841065 16.598753 0.123741 H -0.010940 11.514853 17.398748 0.091915 H 2.119625 10.675635 17.663890 0.127362 H 0.000000 12.945148 21.078725 0.090776 H 2.138770 12.131023 21.444437 0.127410 H 6.312380 12.894963 24.895844 0.085398 H 5.021460 12.328978 23.067284 0.126826 H 9.446690 11.046452 23.396425 0.088431 H 8.229615 10.394037 21.531294 0.133841 H 4.728815 4.580848 2.811411 0.095346 H 5.151372 6.538094 3.972547 0.134825 H 5.639570 2.400554 5.956534 0.095036 H 6.010162 4.290886 7.236526 0.136729 H 7.240913 5.486981 12.246781 0.097372 H 6.423147 5.693300 10.075366 0.131915 H 7.979363 9.359652 12.415922 0.104132 H 7.128777 9.666343 10.271936 0.133286 H 5.374275 13.586411 6.724529 0.096622 H 5.759910 11.548310 7.771380 0.133076 H 5.230688 11.841061 3.199980 0.092743 H 5.558887 9.766714 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5.458252 0.091891 H 2.119625 24.616135 5.193110 0.127348 H 0.000000 26.885648 1.778275 0.090784 H 2.138770 26.071523 1.412563 0.127416 H 6.312380 26.835463 43.675156 0.085401 H 5.021460 26.269478 45.503716 0.126828 H 9.446690 24.986952 45.174575 0.088430 H 8.229615 24.334537 1.325706 0.133833 H 4.728815 18.521348 20.045589 0.095338 H 5.151372 20.478594 18.884453 0.134817 H 5.639570 16.341054 16.900466 0.095061 H 6.010162 18.231386 15.620474 0.136770 H 7.240913 19.427481 10.610219 0.097382 H 6.423147 19.633800 12.781634 0.131904 H 7.979363 23.300152 10.441078 0.104144 H 7.128777 23.606843 12.585064 0.133277 H 5.374275 27.526911 16.132471 0.096647 H 5.759910 25.488810 15.085620 0.133116 H 5.230688 25.781561 19.657020 0.092730 H 5.558887 23.707214 18.687883 0.127519 C 1.545275 19.190492 6.203390 0.099524 C 0.886140 18.590214 5.133225 -0.139437 C 13.229195 19.667257 7.236526 0.093596 C 12.503052 19.077017 6.217561 -0.140604 C 13.186802 18.541144 5.139625 0.062989 C 12.466130 17.905178 4.005461 0.381271 C 7.276467 16.232318 4.630828 0.091592 C 8.542772 16.734176 4.483172 -0.136366 C 7.283305 15.397282 2.478156 0.092399 C 8.553712 15.875441 2.253243 -0.139244 C 9.211480 16.546258 3.280437 0.057960 C 10.620005 16.990124 3.121352 0.375395 C 13.538250 15.508806 44.364980 0.086901 C 12.761510 15.843936 45.448402 -0.144643 C 1.691597 16.591983 45.234917 0.082985 C 0.973660 16.979529 0.639539 -0.145466 C 13.319450 16.620979 0.750624 0.065484 C 12.529035 17.002113 1.951074 0.371378 C 11.839815 23.353126 19.134966 0.087658 C 12.072290 22.182402 18.448799 -0.154270 C 12.360832 24.626451 17.297720 0.099192 C 12.587837 23.507029 16.528811 -0.146078 C 12.430575 22.254057 17.109379 0.055110 C 12.634333 21.021159 16.309841 0.372665 C 0.402045 21.539745 11.029417 0.102345 C 13.582010 21.423203 12.318094 -0.145566 C 0.827337 19.273578 10.927475 0.091315 C 0.328200 19.085381 12.206095 -0.149482 C 13.562865 20.179989 12.922434 0.052223 C 13.134837 20.046718 14.341396 0.377661 C 12.252800 15.082227 16.660924 0.099640 C 12.471600 16.297002 16.025957 -0.144991 C 12.161177 16.097653 18.715312 0.099652 C 12.359465 17.338636 18.139772 -0.148825 C 12.501685 17.451833 16.783895 0.054413 C 12.671255 18.771998 16.145271 0.379872 C 12.129725 22.631008 29.060390 0.099526 C 12.788860 23.231286 27.990225 -0.139456 C 0.445805 22.154243 30.093526 0.093634 C 1.171948 22.744483 29.074561 -0.140593 C 0.488198 23.280356 27.996625 0.062955 C 1.208870 23.916322 26.862461 0.381284 C 6.398532 25.589182 27.487828 0.091618 C 5.132227 25.087324 27.340172 -0.136347 C 6.391695 26.424218 25.335156 0.092376 C 5.121288 25.946059 25.110243 -0.139261 C 4.463520 25.275242 26.137437 0.057953 C 3.054995 24.831376 25.978352 0.375387 C 0.136750 26.312694 21.507980 0.086898 C 0.913490 25.977564 22.591402 -0.144642 C 11.983402 25.229517 22.377917 0.082978 C 12.701340 24.841971 23.496539 -0.145459 C 0.355550 25.200521 23.607624 0.065498 C 1.145965 24.819387 24.808074 0.371360 C 1.835185 18.468374 41.991966 0.087676 C 1.602710 19.639098 41.305799 -0.154263 C 1.314167 17.195049 40.154720 0.099199 C 1.087163 18.314471 39.385811 -0.146098 C 1.244425 19.567443 39.966379 0.055087 C 1.040667 20.800341 39.166841 0.372686 C 13.272955 20.281755 33.886417 0.102329 C 0.092990 20.398297 35.175094 -0.145563 C 12.847662 22.547922 33.784475 0.091282 C 13.346800 22.736119 35.063095 -0.149476 C 0.112135 21.641511 35.779434 0.052273 C 0.540162 21.774782 37.198396 0.377627 C 1.422200 26.739273 39.517924 0.099629 C 1.203400 25.524498 38.882957 -0.145025 C 1.513823 25.723847 41.572312 0.099683 C 1.315535 24.482864 40.996772 -0.148811 C 1.173315 24.369667 39.640895 0.054391 C 1.003745 23.049502 39.002271 0.379887 C 8.382775 8.690508 16.653610 0.099528 C 7.723640 9.290786 17.723775 -0.139456 C 6.391695 8.213743 15.620474 0.093633 C 5.665552 8.803983 16.639439 -0.140594 C 6.349302 9.339856 17.717375 0.062955 C 5.628630 9.975822 18.851539 0.381283 C 0.438967 11.648682 18.226172 0.091622 C 1.705272 11.146824 18.373828 -0.136345 C 0.445805 12.483718 20.378844 0.092383 C 1.716212 12.005559 20.603757 -0.139259 C 2.373980 11.334742 19.576563 0.057957 C 3.782505 10.890876 19.735648 0.375388 C 6.700750 12.372194 24.206020 0.086901 C 5.924010 12.037064 23.122598 -0.144643 C 8.529098 11.289017 23.336083 0.082990 C 7.811160 10.901471 22.217461 -0.145458 C 6.481950 11.260021 22.106376 0.065492 C 5.691535 10.878887 20.905926 0.371370 C 5.002315 4.527874 3.722034 0.087633 C 5.234790 5.698598 4.408201 -0.154258 C 5.523332 3.254549 5.559280 0.099186 C 5.750337 4.373971 6.328189 -0.146100 C 5.593075 5.626943 5.747621 0.055075 C 5.796832 6.859841 6.547159 0.372692 C 7.239545 6.341255 11.827583 0.102331 C 6.744510 6.457797 10.538906 -0.145560 C 7.664837 8.607422 11.929525 0.091282 C 7.165700 8.795619 10.650905 -0.149473 C 6.725365 7.701011 9.934566 0.052273 C 6.297338 7.834282 8.515604 0.377628 C 5.415300 12.798773 6.196076 0.099632 C 5.634100 11.583998 6.831043 -0.145018 C 5.323677 11.783347 4.141688 0.099686 C 5.521965 10.542364 4.717228 -0.148805 C 5.664185 10.429167 6.073105 0.054395 C 5.833755 9.109002 6.711729 0.379889 C 5.292225 5.249992 39.510610 0.099523 C 5.951360 4.649714 40.580775 -0.139441 C 7.283305 5.726757 38.477474 0.093594 C 8.009448 5.136517 39.496439 -0.140607 C 7.325697 4.600644 40.574375 0.062978 C 8.046370 3.964678 41.708539 0.381269 C 13.236033 2.291818 41.083172 0.091589 C 11.969727 2.793676 41.230828 -0.136371 C 13.229195 1.456782 43.235844 0.092390 C 11.958788 1.934941 43.460757 -0.139257 C 11.301020 2.605758 42.433563 0.057953 C 9.892495 3.049624 42.592648 0.375389 C 6.974250 1.568306 1.349020 0.086886 C 7.750990 1.903436 0.265598 -0.144645 C 5.145903 2.651483 0.479083 0.082966 C 5.863840 3.039029 45.074461 -0.145456 C 7.193050 2.680479 44.963376 0.065498 C 7.983465 3.061613 43.762926 0.371364 C 8.672685 9.412626 26.579034 0.087659 C 8.440210 8.241902 27.265201 -0.154270 C 8.151667 10.685951 28.416280 0.099193 C 7.924663 9.566529 29.185189 -0.146074 C 8.081925 8.313557 28.604621 0.055113 C 7.878167 7.080659 29.404159 0.372666 C 6.435455 7.599245 34.684583 0.102342 C 6.930490 7.482703 33.395906 -0.145568 C 6.010162 5.333078 34.786525 0.091313 C 6.509300 5.144881 33.507905 -0.149485 C 6.949635 6.239489 32.791566 0.052218 C 7.377662 6.106218 31.372604 0.377658 C 8.259700 1.141727 29.053076 0.099636 C 8.040900 2.356502 29.688043 -0.144992 C 8.351323 2.157153 26.998688 0.099652 C 8.153035 3.398136 27.574228 -0.148822 C 8.010815 3.511333 28.930105 0.054416 C 7.841245 4.831498 29.568729 0.379870 C 12.129725 8.690508 39.510610 0.099523 C 12.788860 9.290786 40.580775 -0.139441 C 0.445805 8.213743 38.477474 0.093594 C 1.171948 8.803983 39.496439 -0.140607 C 0.488198 9.339856 40.574375 0.062978 C 1.208870 9.975822 41.708539 0.381269 C 6.398532 11.648682 41.083172 0.091589 C 5.132227 11.146824 41.230828 -0.136371 C 6.391695 12.483718 43.235844 0.092390 C 5.121288 12.005559 43.460757 -0.139257 C 4.463520 11.334742 42.433563 0.057953 C 3.054995 10.890876 42.592648 0.375389 C 0.136750 12.372194 1.349020 0.086886 C 0.913490 12.037064 0.265598 -0.144644 C 11.983402 11.289017 0.479083 0.082966 C 12.701340 10.901471 45.074461 -0.145456 C 0.355550 11.260021 44.963376 0.065498 C 1.145965 10.878887 43.762926 0.371364 C 1.835185 4.527874 26.579034 0.087658 C 1.602710 5.698598 27.265201 -0.154270 C 1.314167 3.254549 28.416280 0.099193 C 1.087163 4.373971 29.185189 -0.146074 C 1.244425 5.626943 28.604621 0.055113 C 1.040667 6.859841 29.404159 0.372665 C 13.272955 6.341255 34.684583 0.102341 C 0.092990 6.457797 33.395906 -0.145568 C 12.847662 8.607422 34.786525 0.091312 C 13.346800 8.795619 33.507905 -0.149485 C 0.112135 7.701011 32.791566 0.052218 C 0.540162 7.834282 31.372604 0.377658 C 1.422200 12.798773 29.053076 0.099636 C 1.203400 11.583998 29.688043 -0.144991 C 1.513823 11.783347 26.998688 0.099652 C 1.315535 10.542364 27.574228 -0.148821 C 1.173315 10.429167 28.930105 0.054416 C 1.003745 9.109002 29.568729 0.379870 C 1.545275 5.249992 16.653610 0.099527 C 0.886140 4.649714 17.723775 -0.139456 C 13.229195 5.726757 15.620474 0.093633 C 12.503052 5.136517 16.639439 -0.140595 C 13.186802 4.600644 17.717375 0.062955 C 12.466130 3.964678 18.851539 0.381283 C 7.276467 2.291818 18.226172 0.091621 C 8.542772 2.793676 18.373828 -0.136346 C 7.283305 1.456782 20.378844 0.092383 C 8.553712 1.934941 20.603757 -0.139258 C 9.211480 2.605758 19.576563 0.057956 C 10.620005 3.049624 19.735648 0.375388 C 13.538250 1.568306 24.206020 0.086900 C 12.761510 1.903436 23.122598 -0.144644 C 1.691597 2.651483 23.336083 0.082989 C 0.973660 3.039029 22.217461 -0.145459 C 13.319450 2.680479 22.106376 0.065492 C 12.529035 3.061613 20.905926 0.371370 C 11.839815 9.412626 3.722034 0.087633 C 12.072290 8.241902 4.408201 -0.154258 C 12.360832 10.685951 5.559280 0.099185 C 12.587837 9.566529 6.328189 -0.146100 C 12.430575 8.313557 5.747621 0.055075 C 12.634333 7.080659 6.547159 0.372692 C 0.402045 7.599245 11.827583 0.102331 C 13.582010 7.482703 10.538906 -0.145560 C 0.827337 5.333078 11.929525 0.091282 C 0.328200 5.144881 10.650905 -0.149473 C 13.562865 6.239489 9.934566 0.052273 C 13.134837 6.106218 8.515604 0.377628 C 12.252800 1.141727 6.196076 0.099632 C 12.471600 2.356502 6.831043 -0.145018 C 12.161177 2.157153 4.141688 0.099686 C 12.359465 3.398136 4.717228 -0.148805 C 12.501685 3.511333 6.073105 0.054395 C 12.671255 4.831498 6.711729 0.379888 C 5.292225 19.190492 29.060390 0.099526 C 5.951360 18.590214 27.990225 -0.139456 C 7.283305 19.667257 30.093526 0.093634 C 8.009448 19.077017 29.074561 -0.140592 C 7.325697 18.541144 27.996625 0.062955 C 8.046370 17.905178 26.862461 0.381285 C 13.236033 16.232318 27.487828 0.091619 C 11.969727 16.734176 27.340172 -0.136346 C 13.229195 15.397282 25.335156 0.092377 C 11.958788 15.875441 25.110243 -0.139262 C 11.301020 16.546258 26.137437 0.057953 C 9.892495 16.990124 25.978352 0.375387 C 6.974250 15.508806 21.507980 0.086899 C 7.750990 15.843936 22.591402 -0.144642 C 5.145903 16.591983 22.377917 0.082979 C 5.863840 16.979529 23.496539 -0.145459 C 7.193050 16.620979 23.607624 0.065497 C 7.983465 17.002113 24.808074 0.371361 C 8.672685 23.353126 41.991966 0.087676 C 8.440210 22.182402 41.305799 -0.154263 C 8.151667 24.626451 40.154720 0.099199 C 7.924663 23.507029 39.385811 -0.146098 C 8.081925 22.254057 39.966379 0.055087 C 7.878167 21.021159 39.166841 0.372686 C 6.435455 21.539745 33.886417 0.102329 C 6.930490 21.423203 35.175094 -0.145563 C 6.010162 19.273578 33.784475 0.091282 C 6.509300 19.085381 35.063095 -0.149477 C 6.949635 20.179989 35.779434 0.052273 C 7.377662 20.046718 37.198396 0.377627 C 8.259700 15.082227 39.517924 0.099629 C 8.040900 16.297002 38.882957 -0.145025 C 8.351323 16.097653 41.572312 0.099683 C 8.153035 17.338636 40.996772 -0.148811 C 8.010815 17.451833 39.640895 0.054391 C 7.841245 18.771998 39.002271 0.379888 C 8.382775 22.631008 6.203390 0.099524 C 7.723640 23.231286 5.133225 -0.139437 C 6.391695 22.154243 7.236526 0.093596 C 5.665552 22.744483 6.217561 -0.140604 C 6.349302 23.280356 5.139625 0.062989 C 5.628630 23.916322 4.005461 0.381271 C 0.438967 25.589182 4.630828 0.091592 C 1.705272 25.087324 4.483172 -0.136366 C 0.445805 26.424218 2.478156 0.092399 C 1.716212 25.946059 2.253243 -0.139244 C 2.373980 25.275242 3.280437 0.057960 C 3.782505 24.831376 3.121352 0.375395 C 6.700750 26.312694 44.364980 0.086901 C 5.924010 25.977564 45.448402 -0.144643 C 8.529098 25.229517 45.234917 0.082984 C 7.811160 24.841971 0.639539 -0.145466 C 6.481950 25.200521 0.750624 0.065484 C 5.691535 24.819387 1.951074 0.371378 C 5.002315 18.468374 19.134966 0.087659 C 5.234790 19.639098 18.448799 -0.154269 C 5.523332 17.195049 17.297720 0.099193 C 5.750337 18.314471 16.528811 -0.146078 C 5.593075 19.567443 17.109379 0.055110 C 5.796832 20.800341 16.309841 0.372665 C 7.239545 20.281755 11.029417 0.102345 C 6.744510 20.398297 12.318094 -0.145566 C 7.664837 22.547922 10.927475 0.091315 C 7.165700 22.736119 12.206095 -0.149482 C 6.725365 21.641511 12.922434 0.052223 C 6.297338 21.774782 14.341396 0.377661 C 5.415300 26.739273 16.660924 0.099639 C 5.634100 25.524498 16.025957 -0.144992 C 5.323677 25.723847 18.715312 0.099652 C 5.521965 24.482864 18.139772 -0.148825 C 5.664185 24.369667 16.783895 0.054413 C 5.833755 23.049502 16.145271 0.379871 I 4.144619 19.419674 8.934344 -0.468626 I 2.091454 23.225431 8.084064 -0.458870 I 4.675346 15.795423 43.035160 -0.466235 I 1.080598 13.642173 41.235857 -0.433174 I 3.747223 14.239384 1.713361 -0.446379 I 3.637824 16.073118 5.801564 -0.464492 I 9.530381 22.401826 31.791344 -0.468646 I 11.583546 18.596069 30.941064 -0.458896 I 8.999654 26.026077 20.178160 -0.465969 I 12.594402 0.298327 18.378857 -0.432931 I 9.927777 27.582116 24.570361 -0.446250 I 10.037177 25.748382 28.658564 -0.464454 I 10.982119 8.461326 13.922656 -0.468655 I 8.928954 4.655569 14.772936 -0.458900 I 11.512846 12.085577 25.535840 -0.466100 I 7.918099 14.238827 27.335143 -0.432955 I 10.584724 13.641616 21.143639 -0.446287 I 10.475323 11.807882 17.055436 -0.464464 I 2.692881 5.479174 36.779656 -0.468618 I 4.746046 9.284931 37.629936 -0.458862 I 2.162154 1.854923 2.678840 -0.466243 I 5.756901 27.582673 4.478143 -0.433309 I 3.090276 0.298884 44.000639 -0.446444 I 3.199677 2.132618 39.912436 -0.464549 I 9.530381 8.461326 36.779656 -0.468618 I 11.583546 4.655569 37.629936 -0.458862 I 8.999654 12.085577 2.678840 -0.466243 I 12.594402 14.238827 4.478143 -0.433309 I 9.927777 13.641616 44.000639 -0.446444 I 10.037177 11.807882 39.912436 -0.464549 I 4.144619 5.479174 13.922656 -0.468655 I 2.091454 9.284931 14.772936 -0.458902 I 4.675346 1.854923 25.535840 -0.466096 I 1.080598 27.582673 27.335143 -0.432959 I 3.747223 0.298884 21.143639 -0.446283 I 3.637824 2.132618 17.055436 -0.464463 I 2.692881 19.419674 31.791344 -0.468648 I 4.746046 23.225431 30.941064 -0.458893 I 2.162154 15.795423 20.178160 -0.465971 I 5.756901 13.642173 18.378857 -0.432936 I 3.090276 14.239384 24.570361 -0.446261 I 3.199677 16.073118 28.658564 -0.464450 I 10.982119 22.401826 8.934344 -0.468625 I 8.928954 18.596069 8.084064 -0.458869 I 11.512846 26.026077 43.035160 -0.466235 I 7.918099 0.298327 41.235857 -0.433173 I 10.584724 27.582116 1.713361 -0.446378 I 10.475323 25.748382 5.801564 -0.464491 N 0.887507 19.740027 7.220069 -0.173852 N 6.644682 15.556204 3.653006 -0.174941 N 1.144597 15.887988 44.238809 -0.173849 N 11.169740 17.629156 4.154488 -0.369924 N 11.239482 16.670329 1.984445 -0.386710 N 13.195007 17.623022 2.925239 -0.384730 N 11.980667 24.562882 18.582741 -0.161211 N 0.877935 20.486401 10.356964 -0.160030 N 12.095537 14.972655 17.986630 -0.153974 N 12.961165 21.184541 15.017963 -0.390421 N 13.007660 18.811868 14.849279 -0.388055 N 12.481172 19.849042 16.921951 -0.394028 N 12.787493 22.081473 30.077069 -0.173819 N 7.030317 26.265296 26.510006 -0.174933 N 12.530403 25.933512 21.381809 -0.173855 N 2.505260 24.192344 27.011488 -0.369885 N 2.435518 25.151171 24.841445 -0.386731 N 0.479992 24.198478 25.782239 -0.384723 N 1.694332 17.258618 41.439741 -0.161185 N 12.797065 21.335099 33.213964 -0.160090 N 1.579462 26.848845 40.843630 -0.153958 N 0.713835 20.636959 37.874963 -0.390454 N 0.667340 23.009632 37.706279 -0.388085 N 1.193828 21.972458 39.778951 -0.393992 N 7.725008 8.140973 15.636931 -0.173819 N 13.482182 12.324796 19.203994 -0.174930 N 7.982098 11.993012 24.332191 -0.173844 N 4.332240 10.251844 18.702512 -0.369886 N 4.401982 11.210671 20.872555 -0.386726 N 6.357507 10.257978 19.931761 -0.384717 N 5.143167 3.318118 4.274259 -0.161133 N 7.715435 7.394599 12.500036 -0.160086 N 5.258037 12.908345 4.870370 -0.153956 N 6.123665 6.696459 7.839037 -0.390446 N 6.170160 9.069132 8.007721 -0.388083 N 5.643673 8.031958 5.935049 -0.393988 N 5.949993 5.799527 38.493931 -0.173856 N 0.192818 1.615704 42.060994 -0.174941 N 5.692903 1.947488 1.475191 -0.173759 N 9.342760 3.688656 41.559512 -0.369921 N 9.273018 2.729829 43.729555 -0.386728 N 7.317493 3.682522 42.788761 -0.384736 N 8.531832 10.622382 27.131259 -0.161212 N 5.959565 6.545901 35.357036 -0.160036 N 8.416963 1.032155 27.727370 -0.153980 N 7.551335 7.244041 30.696037 -0.390421 N 7.504840 4.871368 30.864721 -0.388054 N 8.031328 5.908542 28.792049 -0.394033 N 12.787493 8.140973 38.493931 -0.173857 N 7.030317 12.324796 42.060994 -0.174941 N 12.530403 11.993012 1.475191 -0.173759 N 2.505260 10.251844 41.559512 -0.369921 N 2.435518 11.210671 43.729555 -0.386728 N 0.479992 10.257978 42.788761 -0.384736 N 1.694332 3.318118 27.131259 -0.161211 N 12.797065 7.394599 35.357036 -0.160036 N 1.579462 12.908345 27.727370 -0.153979 N 0.713835 6.696459 30.696037 -0.390421 N 0.667340 9.069132 30.864721 -0.388055 N 1.193828 8.031958 28.792049 -0.394033 N 0.887507 5.799527 15.636931 -0.173819 N 6.644682 1.615704 19.203994 -0.174930 N 1.144597 1.947488 24.332191 -0.173844 N 11.169740 3.688656 18.702512 -0.369887 N 11.239482 2.729829 20.872555 -0.386726 N 13.195007 3.682522 19.931761 -0.384718 N 11.980667 10.622382 4.274259 -0.161133 N 0.877935 6.545901 12.500036 -0.160086 N 12.095537 1.032155 4.870370 -0.153956 N 12.961165 7.244041 7.839037 -0.390446 N 13.007660 4.871368 8.007721 -0.388082 N 12.481172 5.908542 5.935049 -0.393988 N 5.949993 19.740027 30.077069 -0.173818 N 0.192818 15.556204 26.510006 -0.174932 N 5.692903 15.887988 21.381809 -0.173854 N 9.342760 17.629156 27.011488 -0.369884 N 9.273018 16.670329 24.841445 -0.386731 N 7.317493 17.623022 25.782239 -0.384722 N 8.531832 24.562882 41.439741 -0.161185 N 5.959565 20.486401 33.213964 -0.160090 N 8.416963 14.972655 40.843630 -0.153958 N 7.551335 21.184541 37.874963 -0.390454 N 7.504840 18.811868 37.706279 -0.388086 N 8.031328 19.849042 39.778951 -0.393992 N 7.725008 22.081473 7.220069 -0.173852 N 13.482182 26.265296 3.653006 -0.174941 N 7.982098 25.933512 44.238809 -0.173849 N 4.332240 24.192344 4.154488 -0.369924 N 4.401982 25.151171 1.984445 -0.386710 N 6.357507 24.198478 2.925239 -0.384730 N 5.143167 17.258618 18.582741 -0.161212 N 7.715435 21.335099 10.356964 -0.160030 N 5.258037 26.848845 17.986630 -0.153974 N 6.123665 20.636959 15.017963 -0.390421 N 6.170160 23.009632 14.849279 -0.388054 N 5.643673 21.972458 16.921951 -0.394028 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 1.980140 20.744579 8.637203 0.462539 138.663169 0.32535185E+04 0.11950690E+06 21.848306 18.603403 0.308624 1.853568 0.998391 59.560179 177.684624 0.418026 0.398899 -1.138757 0.000319 0.008849 -0.011337 0.014385 -0.027805 -0.029626 0.003865 0.008627 0.006949 -0.037998 -0.005608 0.043606 26.330486 25.006296 3.204281 -0.806770 20.368366 1.758900 33.616796 0.000001 2 Zn 2.200171 15.536687 42.492534 0.449891 132.082887 0.33132646E+04 0.12233481E+06 21.231501 18.824323 0.327920 1.853339 0.998607 60.219589 180.496463 0.413617 0.401064 -1.136488 0.015368 -0.015038 0.011024 0.024163 -0.003477 0.016838 -0.018411 -0.017703 0.037084 -0.024206 -0.007597 0.031803 24.157197 22.238883 -2.099839 -2.733938 26.195874 -4.567873 24.036833 -0.000004 3 Zn 4.790489 14.714755 3.986261 0.456901 139.891243 0.32480699E+04 0.11936180E+06 22.060193 18.650151 0.308656 1.851378 0.998342 59.909230 179.281921 0.415045 0.401579 -1.135853 -0.006032 0.001345 -0.012310 0.013774 -0.009256 0.008282 0.014274 -0.005459 0.061643 -0.025161 -0.001817 0.026979 26.408468 31.194291 0.489748 0.442808 27.510414 -3.156803 20.520698 -0.000005 4 Zn 11.694860 21.076921 31.494203 0.462569 138.658735 0.32533834E+04 0.11950059E+06 21.847870 18.603042 0.308612 1.853574 0.998391 59.558861 177.679220 0.418030 0.398900 -1.138758 -0.000325 -0.008877 -0.011284 0.014361 -0.027780 0.029515 -0.003910 0.008530 0.006896 -0.037891 -0.005621 0.043512 26.329943 25.005575 3.204316 0.806565 20.368037 -1.758939 33.616218 0.000001 5 Zn 11.474829 26.284813 19.635534 0.449872 132.087859 0.33134096E+04 0.12234148E+06 21.232077 18.824768 0.327899 1.853325 0.998607 60.220709 180.500648 0.413611 0.401066 -1.136487 -0.015365 0.015020 0.011022 0.024149 -0.003458 -0.016842 0.018397 -0.017664 0.037093 -0.024201 -0.007583 0.031784 24.157903 22.239518 -2.099899 2.734108 26.196803 4.567876 24.037389 0.000003 6 Zn 8.884511 27.106745 26.843261 0.456886 139.896101 0.32482072E+04 0.11936817E+06 22.060733 18.650572 0.308615 1.851359 0.998343 59.910364 179.286600 0.415040 0.401580 -1.135851 0.006019 -0.001319 -0.012342 0.013795 -0.009217 -0.008321 -0.014286 -0.005458 0.061757 -0.025162 -0.001866 0.027028 26.409118 31.195028 0.489714 -0.442691 27.511206 3.156684 20.521120 0.000002 7 Zn 8.817640 7.136421 14.219797 0.462567 138.659061 0.32533940E+04 0.11950108E+06 21.847894 18.603065 0.308613 1.853574 0.998391 59.558978 177.679663 0.418030 0.398900 -1.138758 0.000324 -0.008876 0.011289 0.014364 0.027782 0.029524 0.003906 0.008537 0.006900 -0.037899 -0.005620 0.043519 26.329959 25.005621 -3.204298 0.806574 20.368064 1.758951 33.616192 0.000002 8 Zn 9.037671 12.344313 26.078466 0.449877 132.086538 0.33133736E+04 0.12233979E+06 21.231896 18.824637 0.327909 1.853329 0.998607 60.220457 180.499475 0.413614 0.401064 -1.136489 0.015370 0.015019 -0.011014 0.024148 0.003460 -0.016825 -0.018389 -0.017669 0.037123 -0.024187 -0.007587 0.031774 24.157664 22.239296 2.099884 2.734038 26.196588 -4.567841 24.037108 0.000003 9 Zn 11.627989 13.166245 18.870739 0.456874 139.897535 0.32482497E+04 0.11937015E+06 22.060875 18.650690 0.308615 1.851355 0.998343 59.910777 179.288279 0.415038 0.401580 -1.135851 -0.006019 -0.001327 0.012335 0.013789 0.009221 -0.008315 0.014277 -0.005473 0.061738 -0.025158 -0.001859 0.027016 26.409281 31.195123 -0.489689 -0.442749 27.511406 -3.156715 20.521314 0.000004 10 Zn 4.857360 6.804079 37.076797 0.462543 138.662409 0.32534941E+04 0.11950578E+06 21.848240 18.603344 0.308624 1.853570 0.998391 59.559950 177.683777 0.418027 0.398899 -1.138757 -0.000319 0.008851 0.011336 0.014386 0.027806 -0.029624 -0.003865 0.008622 0.006948 -0.037998 -0.005606 0.043604 26.330428 25.006212 -3.204295 -0.806778 20.368343 -1.758914 33.616729 -0.000000 11 Zn 4.637329 1.596187 3.221008 0.449911 132.084963 0.33132900E+04 0.12233613E+06 21.231816 18.824493 0.327947 1.853351 0.998607 60.219505 180.497147 0.413611 0.401068 -1.136484 -0.015442 -0.015114 -0.010933 0.024216 0.003303 0.016907 0.018193 -0.017781 0.036559 -0.024283 -0.007247 0.031530 24.157557 22.242748 2.099743 -2.738765 26.188937 4.565178 24.040986 -0.000004 12 Zn 2.047011 0.774255 41.727739 0.456911 139.888779 0.32479945E+04 0.11935831E+06 22.059940 18.649932 0.308656 1.851383 0.998342 59.908562 179.279255 0.415048 0.401579 -1.135853 0.006035 0.001341 0.012321 0.013785 0.009250 0.008290 -0.014280 -0.005455 0.061667 -0.025165 -0.001826 0.026991 26.408178 31.193891 -0.489788 0.442801 27.510159 3.156800 20.520484 -0.000006 13 Zn 11.694860 7.136421 37.076797 0.462543 138.662430 0.32534944E+04 0.11950579E+06 21.848240 18.603342 0.308624 1.853570 0.998391 59.559955 177.683779 0.418027 0.398899 -1.138757 -0.000319 -0.008851 0.011336 0.014386 -0.027806 -0.029624 0.003865 0.008621 0.006948 -0.037998 -0.005606 0.043604 26.330430 25.006213 3.204294 -0.806781 20.368342 1.758916 33.616734 -0.000000 14 Zn 11.474829 12.344313 3.221008 0.449911 132.084967 0.33132903E+04 0.12233614E+06 21.231817 18.824494 0.327947 1.853351 0.998607 60.219505 180.497146 0.413611 0.401068 -1.136484 -0.015442 0.015114 -0.010933 0.024216 -0.003303 0.016907 -0.018193 -0.017781 0.036559 -0.024283 -0.007247 0.031530 24.157558 22.242750 -2.099742 -2.738764 26.188939 -4.565181 24.040984 -0.000005 15 Zn 8.884511 13.166245 41.727739 0.456911 139.888789 0.32479950E+04 0.11935833E+06 22.059942 18.649934 0.308656 1.851383 0.998342 59.908560 179.279247 0.415048 0.401579 -1.135853 0.006035 -0.001340 0.012321 0.013785 -0.009250 0.008290 0.014280 -0.005454 0.061667 -0.025165 -0.001826 0.026991 26.408179 31.193890 0.489785 0.442802 27.510166 -3.156800 20.520483 -0.000006 16 Zn 1.980140 6.804079 14.219797 0.462567 138.659035 0.32533934E+04 0.11950106E+06 21.847891 18.603063 0.308613 1.853574 0.998391 59.558970 177.679627 0.418030 0.398900 -1.138758 0.000324 0.008876 0.011289 0.014364 -0.027782 0.029524 -0.003906 0.008537 0.006899 -0.037900 -0.005620 0.043520 26.329954 25.005622 3.204300 0.806573 20.368061 -1.758941 33.616180 0.000002 17 Zn 2.200171 1.596187 26.078466 0.449877 132.086579 0.33133748E+04 0.12233984E+06 21.231902 18.824641 0.327909 1.853329 0.998607 60.220460 180.499495 0.413613 0.401064 -1.136488 0.015370 -0.015019 -0.011014 0.024148 -0.003461 -0.016825 0.018389 -0.017669 0.037123 -0.024187 -0.007588 0.031774 24.157672 22.239307 -2.099882 2.734038 26.196602 4.567845 24.037106 0.000003 18 Zn 4.790489 0.774255 18.870739 0.456874 139.897549 0.32482502E+04 0.11937017E+06 22.060875 18.650691 0.308615 1.851355 0.998343 59.910781 179.288287 0.415038 0.401580 -1.135851 -0.006018 0.001327 0.012335 0.013789 -0.009221 -0.008315 -0.014277 -0.005474 0.061739 -0.025158 -0.001858 0.027016 26.409281 31.195119 0.489691 -0.442755 27.511410 3.156711 20.521313 0.000004 19 Zn 4.857360 20.744579 31.494203 0.462568 138.658758 0.32533844E+04 0.11950064E+06 21.847875 18.603047 0.308611 1.853574 0.998391 59.558867 177.679267 0.418030 0.398900 -1.138757 -0.000325 0.008877 -0.011284 0.014360 0.027780 0.029515 0.003910 0.008531 0.006897 -0.037891 -0.005621 0.043512 26.329949 25.005580 -3.204314 0.806569 20.368041 1.758945 33.616226 0.000001 20 Zn 4.637329 15.536687 19.635534 0.449871 132.087861 0.33134101E+04 0.12234150E+06 21.232074 18.824768 0.327899 1.853325 0.998607 60.220719 180.500675 0.413611 0.401066 -1.136487 -0.015366 -0.015020 0.011022 0.024149 0.003458 -0.016842 -0.018397 -0.017663 0.037093 -0.024201 -0.007583 0.031784 24.157898 22.239509 2.099901 2.734105 26.196800 -4.567870 24.037385 0.000003 21 Zn 2.047011 14.714755 26.843261 0.456885 139.896157 0.32482077E+04 0.11936819E+06 22.060739 18.650573 0.308615 1.851359 0.998343 59.910380 179.286673 0.415040 0.401580 -1.135851 0.006019 0.001319 -0.012343 0.013795 0.009217 -0.008321 0.014286 -0.005458 0.061759 -0.025163 -0.001866 0.027028 26.409131 31.195050 -0.489718 -0.442689 27.511214 -3.156690 20.521131 0.000003 22 Zn 8.817640 21.076921 8.637203 0.462539 138.663180 0.32535186E+04 0.11950690E+06 21.848307 18.603403 0.308624 1.853568 0.998391 59.560182 177.684635 0.418026 0.398899 -1.138757 0.000319 -0.008849 -0.011337 0.014385 0.027805 -0.029626 -0.003865 0.008627 0.006949 -0.037998 -0.005608 0.043606 26.330488 25.006292 -3.204281 -0.806768 20.368368 -1.758904 33.616803 0.000001 23 Zn 9.037671 26.284813 42.492534 0.449891 132.082884 0.33132644E+04 0.12233481E+06 21.231500 18.824322 0.327920 1.853339 0.998607 60.219593 180.496479 0.413617 0.401064 -1.136488 0.015368 0.015038 0.011024 0.024163 0.003477 0.016838 0.018411 -0.017703 0.037083 -0.024206 -0.007597 0.031803 24.157196 22.238878 2.099840 -2.733938 26.195872 4.567871 24.036838 -0.000004 24 Zn 11.627989 27.106745 3.986261 0.456901 139.891259 0.32480706E+04 0.11936183E+06 22.060195 18.650153 0.308656 1.851378 0.998342 59.909236 179.281947 0.415045 0.401579 -1.135853 -0.006032 -0.001345 -0.012310 0.013774 0.009256 0.008282 -0.014274 -0.005460 0.061644 -0.025161 -0.001817 0.026979 26.408469 31.194292 -0.489747 0.442807 27.510412 3.156807 20.520703 -0.000004 25 H 2.494320 19.207221 6.207961 0.093135 1.590054 0.11898037E+02 0.12956688E+03 2.288930 2.042115 -1.423450 2.193430 0.992120 4.049637 12.115236 0.427929 1.314365 -0.701083 0.048328 -0.003728 -0.005307 0.048762 0.002184 -0.008728 0.003546 0.016908 0.002404 -0.011521 -0.002359 0.013880 2.457617 3.624390 0.127710 0.139179 1.839297 0.140316 1.909163 -0.000001 26 H 1.378440 18.220233 4.411401 0.127373 1.380756 0.10456536E+02 0.10984948E+03 2.048905 1.891144 -1.455485 2.190227 0.993207 3.798109 11.027985 0.454573 1.282603 -0.707965 0.023735 -0.015369 -0.026741 0.038918 0.003171 -0.014797 0.003032 0.013143 -0.005389 -0.014734 -0.003633 0.018367 2.139125 2.086939 -0.197550 -0.308262 1.865296 0.518867 2.465138 -0.000002 27 H 12.760143 20.035287 7.977093 0.086879 1.378665 0.10054003E+02 0.10596367E+03 2.137262 1.914520 -1.497600 2.151712 0.991083 4.217562 12.800150 0.425085 1.367137 -0.687721 -0.025842 0.015725 0.033135 0.044867 0.002198 -0.001480 0.007700 0.016464 0.011027 -0.013855 0.006437 0.007417 2.314524 2.093908 -0.291671 -0.477556 1.906527 0.651858 2.943137 0.000000 28 H 11.555375 19.039935 6.258247 0.123743 1.312627 0.98918793E+01 0.10380195E+03 2.059958 1.895730 -1.625663 2.103609 0.991309 4.127498 12.487704 0.428424 1.362402 -0.688517 -0.034922 0.000498 0.002360 0.035005 -0.005231 -0.001764 -0.000458 0.010787 -0.005737 -0.006806 -0.001868 0.008673 2.152491 2.944733 0.045359 0.001982 1.683514 0.197651 1.829226 -0.000000 29 H 6.826560 16.366147 5.458252 0.091890 1.455530 0.10947929E+02 0.11720387E+03 2.181325 1.975362 -1.416048 2.194945 0.992264 4.078641 12.247344 0.428059 1.336572 -0.695542 -0.014511 0.011047 0.043444 0.047117 0.006049 0.001738 0.006287 0.000436 0.033613 -0.012182 -0.001785 0.013967 2.295726 2.371878 -0.015413 -0.744026 1.817657 0.200518 2.697642 -0.000002 30 H 8.957125 17.205365 5.193110 0.127348 1.186847 0.87656867E+01 0.89349456E+02 1.935659 1.791614 -1.596689 2.121456 0.991813 4.008621 11.998355 0.437588 1.373202 -0.686365 0.013016 0.015340 0.029246 0.035497 0.000053 0.001553 0.002341 -0.000655 0.037688 -0.006768 -0.006208 0.012977 2.009518 2.013059 0.337604 0.258692 1.886968 0.482174 2.128527 -0.000001 31 H 6.837500 14.935852 1.778275 0.090785 1.395968 0.10363904E+02 0.10970261E+03 2.138351 1.933844 -1.427077 2.191822 0.991876 4.085352 12.293654 0.427624 1.353165 -0.691748 -0.012882 -0.022312 -0.040022 0.047598 0.004068 -0.006691 0.006757 0.001734 0.045789 -0.014779 -0.003503 0.018282 2.261457 2.362254 0.468681 0.566344 2.004822 0.465316 2.417294 -0.000004 32 H 8.976270 15.749977 1.412563 0.127416 1.353936 0.10337342E+02 0.10899695E+03 2.072658 1.918858 -1.493039 2.176742 0.992138 3.894674 11.573763 0.434903 1.335698 -0.696254 0.013427 -0.007025 -0.033791 0.037033 0.001071 0.000479 0.003566 -0.002310 0.031765 -0.006923 -0.004511 0.011434 2.142664 2.212925 0.038696 -0.470318 1.655333 0.133346 2.559734 -0.000005 33 H 13.149880 14.986038 43.675156 0.085401 1.481723 0.11610210E+02 0.12651364E+03 2.213368 2.037890 -1.575799 2.108705 0.991141 4.352817 13.317431 0.419040 1.341383 -0.692824 -0.021816 -0.025104 -0.027532 0.043176 0.006717 -0.000437 0.002032 0.007323 -0.001824 -0.007882 -0.000125 0.008006 2.282390 2.011342 0.290977 0.318463 2.205733 0.598891 2.630095 -0.000003 34 H 11.858960 15.552022 45.503716 0.126828 1.234759 0.93767545E+01 0.97112173E+02 1.980958 1.848898 -1.595382 2.122192 0.991433 4.049549 12.180903 0.432594 1.367113 -0.687764 -0.033992 -0.015294 0.002927 0.037389 0.009445 0.001085 -0.000257 0.003723 -0.019912 -0.007389 -0.005580 0.012969 2.047591 2.660437 0.293493 -0.146237 1.704533 0.062266 1.777804 -0.000003 35 H 2.609190 16.834548 45.174575 0.088430 1.822900 0.14307506E+02 0.16262483E+03 2.484693 2.225759 -1.465080 2.167096 0.991960 4.171330 12.614234 0.415011 1.298445 -0.705522 0.044589 0.011958 0.008366 0.046917 0.011307 0.006132 0.014638 -0.000610 0.000948 -0.015731 -0.006073 0.021804 2.639909 3.771492 0.357088 -0.333595 1.979768 -0.091745 2.168468 -0.000007 36 H 1.392115 17.486963 1.325706 0.133834 1.283825 0.96327282E+01 0.98363930E+02 1.910457 1.787406 -1.144561 2.344170 0.997090 3.463976 9.664742 0.482271 1.243736 -0.719063 0.023471 0.020058 0.028409 0.041956 0.014741 0.008489 0.006900 0.009229 -0.022292 -0.012077 -0.011000 0.023077 1.956739 1.824271 0.202719 0.175608 1.793110 0.446872 2.252836 -0.000006 37 H 11.566315 23.300152 20.045589 0.095339 1.489926 0.11214560E+02 0.11890231E+03 2.114352 1.927644 -1.165255 2.322888 0.994892 3.671658 10.423857 0.464938 1.242519 -0.719548 -0.012972 -0.009730 0.045672 0.048465 0.003150 -0.007925 -0.010246 -0.033927 0.033051 -0.024274 0.001432 0.022841 2.203200 1.681183 -0.025841 -0.340309 1.804483 0.296436 3.123935 0.000005 38 H 11.988872 21.342905 18.884453 0.134818 1.156267 0.84537619E+01 0.82615056E+02 1.697868 1.608495 -1.142732 2.342896 0.997519 3.248561 8.545819 0.546105 1.147680 -0.741987 -0.004025 -0.031220 0.023894 0.039520 0.002271 -0.006392 -0.014918 -0.009011 0.037878 -0.013154 -0.010115 0.023269 1.710684 1.339152 0.030724 -0.060173 2.209488 -0.185427 1.583411 0.000005 39 H 12.477070 25.480446 16.900466 0.095062 1.696782 0.13245275E+02 0.14733247E+03 2.356215 2.133865 -1.309015 2.244125 0.994278 3.968920 11.783327 0.427134 1.289153 -0.708435 0.006528 0.036119 -0.028848 0.046684 -0.000373 -0.009891 -0.006677 -0.004798 0.060298 -0.015868 -0.008266 0.024134 2.433168 1.757493 0.126648 -0.077156 3.487922 -0.375195 2.054090 0.000005 40 H 12.847662 23.590114 15.620474 0.136771 1.119335 0.80454321E+01 0.77579961E+02 1.654731 1.563405 -1.094386 2.366934 0.998029 3.190021 8.308728 0.557546 1.139266 -0.744096 0.011115 0.011301 -0.036866 0.040129 0.004066 -0.006356 -0.015605 -0.011252 0.027499 -0.012259 -0.010675 0.022934 1.678734 1.365600 -0.020498 -0.237777 1.500094 0.096982 2.170508 0.000003 41 H 0.403412 22.394019 10.610219 0.097382 1.670368 0.12968353E+02 0.14439897E+03 2.382422 2.147776 -1.433408 2.191330 0.992139 4.075099 12.356371 0.412385 1.333903 -0.698006 -0.008426 0.047045 -0.015627 0.050283 -0.012234 -0.002847 0.006751 -0.030628 0.004864 -0.020421 -0.001062 0.021483 2.501767 1.861411 0.050710 -0.112617 3.041258 -0.790175 2.602632 0.000002 42 H 13.260647 22.187700 12.781634 0.131905 1.251689 0.93431192E+01 0.94466446E+02 1.863014 1.748300 -1.103391 2.360283 0.997670 3.403795 9.380066 0.493797 1.226794 -0.723174 -0.013525 0.035314 0.011738 0.039595 -0.004012 -0.005097 0.000026 -0.033040 -0.040398 -0.017177 -0.006567 0.023744 1.903780 1.589323 -0.254376 -0.258368 2.030621 0.359549 2.091395 0.000002 43 H 1.141863 18.521348 10.441078 0.104144 1.601974 0.12213319E+02 0.13229081E+03 2.242900 2.034456 -1.047638 2.382938 0.996775 3.612870 10.369175 0.444955 1.270850 -0.715463 0.010882 -0.045227 -0.022496 0.051672 -0.000367 -0.003721 0.000366 -0.046024 0.008417 -0.024916 0.003296 0.021621 2.359123 1.919282 -0.397203 -0.397657 2.550968 0.684772 2.607120 0.000002 44 H 0.291277 18.214657 12.585064 0.133277 1.193971 0.87555363E+01 0.86330369E+02 1.739498 1.641200 -1.134570 2.345319 0.997448 3.264448 8.630095 0.538461 1.153643 -0.740918 0.000015 -0.038278 0.009151 0.039357 -0.005376 -0.001155 0.003720 -0.034130 -0.029520 -0.013089 -0.010171 0.023260 1.762954 1.389321 0.035560 -0.114530 2.073916 -0.354267 1.825624 0.000003 45 H 12.211775 14.294589 16.132471 0.096647 1.611697 0.12265930E+02 0.13347721E+03 2.259398 2.040501 -1.239851 2.280353 0.995434 3.806068 11.076873 0.442176 1.272930 -0.712632 0.002375 -0.035467 -0.033406 0.048780 -0.005600 -0.005877 0.003331 -0.013845 0.060544 -0.019507 -0.002287 0.021795 2.368840 1.724650 0.128990 0.060095 3.252256 0.563458 2.129613 0.000004 46 H 12.597410 16.332690 15.085620 0.133116 1.185455 0.86433785E+01 0.84873543E+02 1.724842 1.625858 -1.118027 2.352860 0.997535 3.242324 8.528742 0.543881 1.146867 -0.742681 0.005228 -0.005447 -0.039308 0.040027 -0.002411 -0.001615 0.014053 -0.011267 0.044327 -0.013639 -0.009362 0.023002 1.750864 1.361101 0.052325 -0.125982 1.613014 -0.159963 2.278478 0.000004 47 H 12.068188 16.039939 19.657020 0.092729 1.587816 0.12093681E+02 0.13160607E+03 2.244183 2.028329 -1.419438 2.194279 0.992362 3.994430 11.761199 0.441204 1.275703 -0.709714 0.001653 0.006849 0.047054 0.047578 -0.002418 0.004257 0.014050 -0.027321 0.022831 -0.019144 -0.003714 0.022859 2.358120 1.792629 0.057277 -0.246010 1.962753 -0.394214 3.318977 0.000003 48 H 12.396387 18.114286 18.687883 0.127520 1.269690 0.96279979E+01 0.98093423E+02 1.880000 1.774301 -1.109958 2.352263 0.997645 3.453580 9.557800 0.490289 1.226168 -0.723171 0.002735 0.026745 0.028282 0.039021 0.002203 -0.005100 0.012724 -0.007565 0.055339 -0.016380 -0.007966 0.024347 1.899381 1.468956 0.051201 -0.000371 2.386872 0.264777 1.842315 0.000004 49 H 11.180680 22.614279 29.064961 0.093134 1.590257 0.11899906E+02 0.12959325E+03 2.289182 2.042318 -1.423621 2.193343 0.992118 4.049968 12.116795 0.427891 1.314421 -0.701070 -0.048325 0.003729 -0.005305 0.048758 0.002180 0.008734 -0.003544 0.016896 0.002405 -0.011516 -0.002365 0.013881 2.457905 3.624870 0.127738 -0.139211 1.839481 -0.140344 1.909363 0.000003 50 H 12.296560 23.601267 27.268401 0.127353 1.380958 0.10458434E+02 0.10987446E+03 2.049098 1.891308 -1.455598 2.190153 0.993206 3.798444 11.029231 0.454555 1.282594 -0.707966 -0.023735 0.015366 -0.026737 0.038915 0.003174 0.014794 -0.003032 0.013150 -0.005381 -0.014731 -0.003635 0.018366 2.139334 2.087142 -0.197574 0.308299 1.865468 -0.518945 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0.16261664E+03 2.484584 2.225671 -1.465055 2.167105 0.991960 4.171249 12.613654 0.415035 1.298388 -0.705534 -0.044589 -0.011963 0.008367 0.046918 0.011313 -0.006132 -0.014640 -0.000608 0.000944 -0.015736 -0.006073 0.021809 2.639787 3.771291 0.357066 0.333567 1.979694 0.091738 2.168374 0.000004 60 H 12.282885 24.334537 24.182706 0.133844 1.283734 0.96318655E+01 0.98352960E+02 1.910377 1.787334 -1.144496 2.344214 0.997091 3.463825 9.664228 0.482277 1.243748 -0.719061 -0.023471 -0.020062 0.028411 0.041959 0.014742 -0.008490 -0.006900 0.009227 -0.022294 -0.012076 -0.011001 0.023078 1.956656 1.824194 0.202708 -0.175599 1.793039 -0.446845 2.252734 0.000006 61 H 2.108685 18.521348 42.902589 0.095342 1.490032 0.11215529E+02 0.11891606E+03 2.114524 1.927783 -1.165306 2.322870 0.994891 3.671780 10.424612 0.464898 1.242590 -0.719533 0.012973 0.009728 0.045672 0.048465 0.003150 0.007922 0.010245 -0.033929 0.033054 -0.024274 0.001433 0.022841 2.203388 1.681299 -0.025844 0.340355 1.804617 -0.296469 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0.84911675E+02 1.725213 1.626190 -1.118231 2.352730 0.997532 3.242842 8.530762 0.543798 1.146931 -0.742664 -0.005229 0.005447 -0.039300 0.040019 -0.002410 0.001616 -0.014054 -0.011274 0.044321 -0.013641 -0.009362 0.023002 1.751248 1.361353 0.052346 0.126022 1.613372 0.160025 2.279018 -0.000001 71 H 1.606812 25.781561 42.514020 0.092736 1.587804 0.12093572E+02 0.13160530E+03 2.244227 2.028362 -1.419457 2.194281 0.992362 3.994432 11.761434 0.441184 1.275756 -0.709702 -0.001655 -0.006847 0.047056 0.047580 -0.002418 -0.004258 -0.014048 -0.027319 0.022829 -0.019144 -0.003712 0.022856 2.358168 1.792657 0.057278 0.246020 1.962783 0.394224 3.319063 -0.000006 72 H 1.278612 23.707214 41.544883 0.127513 1.269720 0.96283145E+01 0.98097997E+02 1.880081 1.774372 -1.109894 2.352297 0.997646 3.453620 9.558149 0.490259 1.226225 -0.723158 -0.002736 -0.026744 0.028285 0.039023 0.002202 0.005101 -0.012724 -0.007569 0.055334 -0.016380 -0.007966 0.024346 1.899464 1.469008 0.051205 0.000371 2.386989 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1.378562 0.10053108E+02 0.10595209E+03 2.137179 1.914453 -1.497630 2.151717 0.991083 4.217376 12.799541 0.425086 1.367164 -0.687716 -0.025841 0.015722 -0.033143 0.044871 0.002202 0.001485 -0.007699 0.016460 0.011035 -0.013854 0.006434 0.007421 2.314426 2.093826 -0.291654 0.477527 1.906455 -0.651816 2.942997 0.000001 148 H 11.555375 5.099435 16.598753 0.123741 1.312728 0.98928370E+01 0.10381515E+03 2.060109 1.895855 -1.625748 2.103565 0.991308 4.127760 12.488939 0.428396 1.362450 -0.688507 -0.034920 0.000500 -0.002364 0.035004 -0.005231 0.001760 0.000457 0.010784 -0.005719 -0.006806 -0.001862 0.008669 2.152657 2.944995 0.045362 -0.001978 1.683623 -0.197675 1.829352 0.000002 149 H 6.826560 2.425647 17.398748 0.091914 1.455386 0.10946619E+02 0.11718644E+03 2.181198 1.975258 -1.416017 2.194983 0.992264 4.078379 12.246412 0.428065 1.336592 -0.695539 -0.014513 0.011049 -0.043449 0.047123 0.006046 -0.001733 -0.006283 0.000436 0.033618 -0.012179 -0.001784 0.013963 2.295586 2.371728 -0.015416 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12.795115 0.000008 381 C 1.314167 3.254549 28.416280 0.099193 27.086654 0.32030957E+03 0.70184881E+04 7.959365 6.012290 0.156661 2.071815 0.999688 25.957786 73.459936 0.660528 0.423196 -1.053615 0.012730 0.017930 -0.037082 0.043111 0.002711 0.013335 -0.026240 0.079942 0.006466 -0.054161 0.010502 0.043658 9.211335 4.609146 -0.630693 -1.561022 12.834238 2.759607 10.190623 0.000004 382 C 1.087163 4.373971 29.185189 -0.146074 33.128218 0.41228115E+03 0.95368039E+04 8.944227 6.741205 0.175539 2.035381 0.999675 28.636589 80.877971 0.640595 0.413345 -1.069323 0.001905 -0.001002 -0.005697 0.006090 0.007413 0.005968 -0.026284 0.042102 0.001433 -0.040324 0.017884 0.022440 10.588305 5.133232 -0.993666 -1.595599 15.858801 4.076750 10.772882 0.000001 383 C 1.244425 5.626943 28.604621 0.055113 38.582778 0.40838542E+03 0.93830453E+04 10.017907 6.735914 -0.102931 1.980551 0.999180 26.312759 73.010426 0.639850 0.416633 -1.071899 0.005346 -0.022745 -0.014080 0.027279 -0.002165 0.006085 -0.000935 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39.472215 0.40852351E+03 0.94085326E+04 10.246054 6.774413 -0.088089 1.987176 0.999206 26.415930 73.934764 0.631312 0.421267 -1.066494 -0.001769 0.001423 0.026848 0.026944 0.007031 0.007007 0.001040 0.031636 -0.024214 -0.013325 -0.009632 0.022957 14.471354 7.239747 -0.386603 -5.905103 9.887651 -1.528142 26.286665 0.000005 390 C 0.540162 7.834282 31.372604 0.377658 33.401395 0.31335615E+03 0.67953640E+04 9.448683 6.105434 -0.178068 1.983033 0.999169 23.628379 65.471854 0.633148 0.446094 -1.044905 0.011575 0.003706 -0.030347 0.032691 -0.005821 0.038286 -0.001537 0.136048 -0.120782 -0.050811 -0.048139 0.098949 13.431756 6.374009 0.356008 -4.986490 10.345614 -1.539783 23.575644 -0.000003 391 C 1.422200 12.798773 29.053076 0.099636 27.244135 0.32383985E+03 0.71085378E+04 7.992739 6.048331 0.216144 2.091070 0.999716 25.906130 73.151299 0.658695 0.423616 -1.054357 0.005567 -0.012780 -0.041727 0.043994 -0.021796 0.001355 0.018879 0.060621 0.003792 -0.045268 0.007925 0.037343 9.359675 4.531476 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-0.103388 2.010488 0.998116 27.077244 74.811814 0.642329 0.400665 -1.089695 -0.055894 0.044510 -0.085378 0.111332 0.019483 -0.034663 0.014856 0.008701 -0.070835 -0.052385 0.012749 0.039637 11.400137 13.373096 -0.687112 0.436069 7.637305 -4.549889 13.190009 0.000003 638 N 13.482182 26.265296 3.653006 -0.174941 36.132447 0.50035270E+03 0.12027071E+05 9.339676 7.362357 -0.192588 1.979779 0.997707 27.388821 76.317104 0.627240 0.406246 -1.084767 0.103724 -0.040747 -0.014270 0.112350 0.015125 0.004394 -0.013328 -0.057706 0.104262 -0.050621 0.009749 0.040873 10.975987 14.201770 -3.874513 -1.594850 8.144111 -1.531048 10.582078 0.000003 639 N 7.982098 25.933512 44.238809 -0.173849 34.496079 0.49776133E+03 0.11942169E+05 9.009639 7.323719 -0.183897 1.985321 0.997522 27.240813 75.686038 0.631787 0.404086 -1.086859 -0.056826 -0.016578 0.094362 0.111393 -0.018057 0.038804 0.017368 0.005143 -0.054744 -0.054735 0.015418 0.039317 10.136772 11.673651 -2.028825 -2.144698 6.823257 -1.344501 11.913408 0.000006 640 N 4.332240 24.192344 4.154488 -0.369924 43.458615 0.53501373E+03 0.12991878E+05 10.323391 7.441345 0.365281 2.125710 0.999076 28.954037 79.371373 0.649875 0.388123 -1.104435 0.068671 0.037617 -0.104199 0.130339 -0.024224 0.101769 0.062931 -0.070263 -0.255001 -0.168351 0.066837 0.101514 13.299517 19.284987 -5.953076 4.033696 9.919673 -4.255913 10.693890 0.000011 641 N 4.401982 25.151171 1.984445 -0.386710 43.696236 0.54645795E+03 0.13348698E+05 10.353677 7.516886 0.335538 2.107226 0.999261 29.429692 81.083685 0.646656 0.387749 -1.103996 0.061988 -0.054655 0.106445 0.134760 0.053548 -0.083305 0.085424 -0.027096 -0.208233 -0.166299 0.070512 0.095787 13.229848 20.227192 -0.903784 -6.943041 6.718822 -1.200343 12.743529 -0.000002 642 N 6.357507 24.198478 2.925239 -0.384730 43.474479 0.53205570E+03 0.12892487E+05 10.280594 7.382769 0.382890 2.126108 0.999287 29.091704 79.468901 0.657982 0.384161 -1.108102 -0.127611 0.044257 0.018072 0.136271 0.070456 0.025185 0.007322 -0.217049 0.224227 -0.168767 0.068334 0.100433 13.126523 9.199643 -0.670336 -0.748152 9.353524 -7.134167 20.826402 0.000004 643 N 5.143167 17.258618 18.582741 -0.161212 35.045244 0.50037133E+03 0.12032791E+05 9.169850 7.399846 -0.254791 1.960550 0.997967 27.311777 76.225836 0.620652 0.410378 -1.081562 0.016726 0.092912 -0.062501 0.113220 -0.008388 0.003531 0.042313 0.037561 0.046355 -0.053998 0.012230 0.041768 10.457434 5.433661 0.674959 -1.776092 13.396687 -2.694130 12.541953 -0.000001 644 N 7.715435 21.335099 10.356964 -0.160030 36.095553 0.50418349E+03 0.12177366E+05 9.460288 7.485820 -0.316714 1.947623 0.996053 27.404050 77.267488 0.608443 0.416794 -1.074732 -0.041702 0.012366 0.101748 0.110655 0.004279 0.020824 -0.008300 -0.044755 -0.126955 -0.051932 0.007473 0.044459 11.294439 7.163483 0.979860 -3.842550 10.707673 0.029594 16.012160 0.000000 645 N 5.258037 26.848845 17.986630 -0.153974 34.659342 0.49424579E+03 0.11858399E+05 9.135115 7.373352 -0.248588 1.969359 0.997214 27.130804 75.831767 0.618878 0.412495 -1.079310 0.018478 -0.095216 -0.048028 0.108232 0.013048 0.006699 -0.035904 0.041857 0.070813 -0.053624 0.012550 0.041075 10.455796 5.484964 -1.109636 -0.675865 14.551934 1.798039 11.330490 -0.000002 646 N 6.123665 20.636959 15.017963 -0.390421 40.630362 0.50321861E+03 0.11964873E+05 9.669380 7.056235 0.562214 2.182372 0.999696 28.563495 76.034465 0.694279 0.371040 -1.123391 -0.017690 0.129520 0.058200 0.143093 0.026381 0.016832 -0.092209 0.211595 0.117199 -0.170395 0.078592 0.091803 12.280086 6.206522 1.376867 -3.701104 10.617969 -5.250051 20.015767 -0.000003 647 N 6.170160 23.009632 14.849279 -0.388054 41.021850 0.50070119E+03 0.11892844E+05 9.752650 7.044328 0.579173 2.188297 0.999693 28.540018 75.990379 0.693853 0.371648 -1.122672 -0.020984 -0.122969 0.079326 0.147832 -0.033344 0.020567 0.118054 0.183065 0.012470 -0.178228 0.082885 0.095342 12.511307 6.197580 -1.831062 -3.406432 12.930656 7.046092 18.405684 -0.000003 648 N 5.643673 21.972458 16.921951 -0.394028 40.838214 0.50906122E+03 0.12150716E+05 9.722053 7.122056 0.562755 2.181686 0.999737 28.700330 76.792975 0.686756 0.373656 -1.120317 0.039305 -0.006569 -0.141168 0.146685 0.007577 0.066469 -0.017651 -0.004364 -0.465710 -0.174440 0.080621 0.093819 11.961055 5.413173 0.294091 -0.773033 22.221250 -0.419169 8.248742 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000421 The total net atomic charge of the unit cell is -0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1336500 The rms potential error without charges in kcal/mol is= 8.18347 The rms potential error with partial charges in kcal/mol is= 1.75387 The RRMSE value at monopole order= 0.21432 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.74901 The RRMSE value at monopole order with cloud penetration is= 0.21372 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64836 The RRMSE value at dipole order= 0.07923 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63193 The RRMSE value at dipole order with cloud penetration= 0.07722 ****************************************************** 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.