648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.798000 0.000000 0.000000 }, { 0.000000 27.249000 0.000000 }, { 0.000000 0.000000 44.834000 }] Zn 8.557658 0.754797 40.934339 0.460759 Zn 8.934757 14.816371 40.997555 0.444041 Zn 4.422535 20.601061 30.504605 0.463071 Zn 5.240342 12.869703 18.517339 0.460767 Zn 4.863243 26.057129 18.580555 0.444038 Zn 9.375465 20.272439 8.087605 0.463071 Zn 1.658658 26.494203 26.316661 0.460757 Zn 2.035757 12.432629 26.253445 0.444043 Zn 11.321535 6.647939 36.746395 0.463071 Zn 12.139342 14.379297 3.899661 0.460771 Zn 11.762243 1.191871 3.836445 0.444038 Zn 2.476465 6.976561 14.329395 0.463073 Zn 5.240342 26.494203 3.899661 0.460771 Zn 4.863243 12.432629 3.836445 0.444039 Zn 9.375465 6.647939 14.329395 0.463074 Zn 8.557658 14.379297 26.316661 0.460757 Zn 8.934757 1.191871 26.253445 0.444043 Zn 4.422535 6.976561 36.746395 0.463071 Zn 12.139342 0.754797 18.517339 0.460767 Zn 11.762243 14.816371 18.580555 0.444038 Zn 2.476465 20.601061 8.087605 0.463072 Zn 1.658658 12.869703 40.934339 0.460758 Zn 2.035757 26.057129 40.997555 0.444041 Zn 11.321535 20.272439 30.504605 0.463071 H 8.191873 25.079980 41.614919 0.093465 H 8.106325 23.036305 40.498552 0.124872 H 7.326738 24.998233 37.086685 0.132428 H 7.711702 26.962885 38.194085 0.096963 H 7.848302 15.747197 38.458605 0.086750 H 7.346055 17.673701 37.283954 0.135572 H 8.324333 19.799123 40.642021 0.139894 H 8.593394 17.703675 41.677686 0.087754 H 5.370182 22.853736 32.267030 0.104160 H 6.246355 23.175274 34.419062 0.136402 H 6.769299 19.156047 34.575981 0.126550 H 5.999370 18.981653 32.473266 0.091154 H 11.002525 1.967378 1.044632 0.080232 H 12.000121 2.760324 43.896969 0.141683 H 1.759245 1.468721 0.538008 0.127923 H 0.614011 0.784771 2.555538 0.095740 H 0.364267 6.155549 37.467774 0.086573 H 1.639202 5.106463 39.153532 0.117439 H 12.038755 4.201796 41.005176 0.121808 H 10.857646 5.008366 39.211816 0.096595 H 6.647876 0.880143 43.260327 0.094287 H 4.561619 1.757561 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0.086750 H 0.447055 23.199799 37.283954 0.135572 H 1.425333 21.074377 40.642021 0.139894 H 1.694394 23.169825 41.677686 0.087754 H 12.269182 18.019764 32.267030 0.104161 H 13.145355 17.698225 34.419062 0.136402 H 13.668299 21.717453 34.575981 0.126550 H 12.898370 21.891847 32.473266 0.091154 H 4.103525 11.657122 1.044632 0.080232 H 5.101121 10.864176 43.896969 0.141683 H 8.658245 12.155779 0.538008 0.127923 H 7.513011 12.839729 2.555538 0.095740 H 7.263267 7.468951 37.467774 0.086573 H 8.538202 8.518037 39.153532 0.117439 H 5.139755 9.422704 41.005176 0.121809 H 3.958646 8.616134 39.211816 0.096595 H 13.546876 12.744357 43.260327 0.094287 H 11.460619 11.866940 43.753501 0.117947 H 11.227433 10.493590 39.929160 0.122592 H 13.367502 11.223863 39.566005 0.099514 C 8.096666 25.063630 40.668921 0.095391 C 7.972484 23.845600 40.014345 -0.144751 C 7.659270 23.793827 38.682775 0.053942 C 7.553025 24.984608 38.010265 -0.138035 C 7.777933 26.150865 38.682775 0.099625 C 7.925571 16.583741 38.897978 0.112707 C 7.628914 17.730924 38.189601 -0.148867 C 7.748957 18.970754 38.812794 0.048920 C 8.180834 18.987103 40.166781 -0.163373 C 8.382285 17.728199 40.754106 0.087317 C 5.665459 22.096214 32.760204 0.082628 C 6.185643 22.303307 34.046940 -0.148673 C 6.612002 21.177923 34.764284 0.053030 C 6.497478 19.943543 34.118674 -0.145742 C 6.014548 19.842722 32.876772 0.111662 C 7.504732 22.507674 38.014749 0.380410 C 7.514391 20.270531 38.099933 0.375703 C 6.991447 21.281469 36.163104 0.384145 C 11.946308 1.907430 0.963931 0.092304 C 12.517546 2.359763 44.582930 -0.143404 C 0.086927 2.171745 44.466361 0.061890 C 0.823741 1.599516 0.636643 -0.151988 C 0.132461 1.201681 1.847161 0.068360 C 13.715212 5.716840 38.180634 0.097485 C 0.689900 5.090113 39.207333 -0.130254 C 0.088307 4.471561 40.265415 0.058602 C 12.514786 4.539683 40.256449 -0.131227 C 11.805569 5.076489 39.211816 0.083195 C 6.178744 1.386974 42.605750 0.084558 C 4.916227 1.852932 42.874754 -0.140866 C 4.126982 2.482384 41.865989 0.050361 C 4.789286 2.684027 40.628571 -0.130379 C 6.065601 2.261667 40.413368 0.095658 C 0.826500 2.664952 43.300677 0.357439 C 0.825120 3.809410 41.310048 0.376785 C 2.705788 2.855695 42.067742 0.377264 C 5.701334 15.809870 18.251921 0.095389 C 5.825516 17.027900 17.597345 -0.144753 C 6.138730 17.079673 16.265775 0.053941 C 6.244975 15.888892 15.593265 -0.138034 C 6.020067 14.722635 16.265775 0.099628 C 5.872429 24.289759 16.480978 0.112707 C 6.169086 23.142576 15.772601 -0.148869 C 6.049043 21.902746 16.395794 0.048920 C 5.617166 21.886397 17.749781 -0.163378 C 5.415715 23.145301 18.337106 0.087311 C 8.132541 18.777286 10.343204 0.082619 C 7.612357 18.570194 11.629940 -0.148675 C 7.185998 19.695577 12.347284 0.053033 C 7.300522 20.929957 11.701674 -0.145745 C 7.783452 21.030778 10.459772 0.111657 C 6.293268 18.365826 15.597749 0.380413 C 6.283609 20.602969 15.682933 0.375703 C 6.806553 19.592031 13.746104 0.384141 C 1.851692 11.717070 23.380931 0.092293 C 1.280454 11.264737 22.165930 -0.143402 C 13.711073 11.452755 22.049361 0.061900 C 12.974259 12.024984 23.053643 -0.151993 C 13.665539 12.422819 24.264161 0.068342 C 0.082788 7.907660 15.763634 0.097486 C 13.108100 8.534387 16.790333 -0.130253 C 13.709693 9.152939 17.848415 0.058596 C 1.283214 9.084817 17.839449 -0.131233 C 1.992431 8.548011 16.794816 0.083193 C 7.619256 12.237526 20.188750 0.084549 C 8.881773 11.771568 20.457754 -0.140879 C 9.671018 11.142116 19.448989 0.050359 C 9.008714 10.940474 18.211571 -0.130374 C 7.732399 11.362833 17.996368 0.095662 C 12.971500 10.959548 20.883677 0.357425 C 12.972880 9.815090 18.893048 0.376785 C 11.092212 10.768805 19.650742 0.377262 C 1.197666 2.185370 26.582079 0.095393 C 1.073484 3.403400 27.236655 -0.144749 C 0.760270 3.455173 28.568225 0.053939 C 0.654025 2.264392 29.240735 -0.138035 C 0.878933 1.098135 28.568225 0.099626 C 1.026571 10.665259 28.353022 0.112709 C 0.729914 9.518076 29.061399 -0.148868 C 0.849957 8.278246 28.438206 0.048918 C 1.281834 8.261897 27.084219 -0.163371 C 1.483285 9.520801 26.496894 0.087319 C 12.564459 5.152786 34.490796 0.082622 C 13.084643 4.945693 33.204060 -0.148672 C 13.511002 6.071077 32.486716 0.053034 C 13.396478 7.305457 33.132326 -0.145742 C 12.913548 7.406278 34.374228 0.111659 C 0.605732 4.741326 29.236251 0.380415 C 0.615391 6.978469 29.151067 0.375708 C 0.092447 5.967531 31.087896 0.384144 C 5.047308 25.341570 21.453069 0.092301 C 5.618546 24.889237 22.668070 -0.143407 C 6.985927 25.077255 22.784639 0.061889 C 7.722741 25.649484 21.780357 -0.151988 C 7.031461 26.047319 20.569839 0.068358 C 6.816212 21.532160 29.070366 0.097483 C 7.588900 22.158887 28.043667 -0.130253 C 6.987307 22.777439 26.985585 0.058604 C 5.615786 22.709317 26.994551 -0.131227 C 4.906569 22.172511 28.039184 0.083195 C 13.077744 25.862026 24.645250 0.084556 C 11.815227 25.396068 24.376246 -0.140867 C 11.025982 24.766616 25.385011 0.050362 C 11.688286 24.564973 26.622429 -0.130378 C 12.964601 24.987333 26.837632 0.095656 C 7.725500 24.584048 23.950323 0.357438 C 7.724120 23.439590 25.940952 0.376784 C 9.604788 24.393305 25.183258 0.377262 C 12.600334 11.439130 4.165079 0.095387 C 12.724516 10.221100 4.819655 -0.144753 C 13.037730 10.169327 6.151225 0.053947 C 13.143975 11.360108 6.823735 -0.138033 C 12.919067 12.526365 6.151225 0.099625 C 12.771429 2.959241 5.936022 0.112706 C 13.068086 4.106424 6.644399 -0.148866 C 12.948043 5.346254 6.021206 0.048924 C 12.516166 5.362603 4.667219 -0.163380 C 12.314715 4.103699 4.079894 0.087308 C 1.233541 8.471714 12.073796 0.082622 C 0.713357 8.678807 10.787060 -0.148680 C 0.286998 7.553423 10.069716 0.053025 C 0.401522 6.319043 10.715326 -0.145745 C 0.884452 6.218222 11.957228 0.111661 C 13.192268 8.883174 6.819251 0.380410 C 13.182609 6.646031 6.734067 0.375701 C 13.705553 7.656969 8.670896 0.384145 C 8.750692 15.531930 43.870069 0.092296 C 8.179454 15.984263 0.251070 -0.143400 C 6.812073 15.796245 0.367639 0.061899 C 6.075259 15.224016 44.197357 -0.151991 C 6.766539 14.826181 42.986839 0.068344 C 6.981788 19.341340 6.653366 0.097487 C 6.209100 18.714613 5.626667 -0.130254 C 6.810693 18.096061 4.568585 0.058598 C 8.182214 18.164183 4.577551 -0.131229 C 8.891431 18.700989 5.622184 0.083195 C 0.720256 15.011474 2.228250 0.084549 C 1.982773 15.477432 1.959246 -0.140877 C 2.772018 16.106884 2.968011 0.050359 C 2.109714 16.308526 4.205429 -0.130375 C 0.833399 15.886167 4.420632 0.095661 C 6.072500 16.289452 1.533323 0.357426 C 6.073880 17.433910 3.523952 0.376785 C 4.193212 16.480195 2.766258 0.377262 C 5.701334 2.185370 4.165079 0.095387 C 5.825516 3.403400 4.819655 -0.144753 C 6.138730 3.455173 6.151225 0.053947 C 6.244975 2.264392 6.823735 -0.138033 C 6.020067 1.098135 6.151225 0.099625 C 5.872429 10.665259 5.936022 0.112706 C 6.169086 9.518076 6.644399 -0.148866 C 6.049043 8.278246 6.021206 0.048924 C 5.617166 8.261897 4.667219 -0.163380 C 5.415715 9.520801 4.079894 0.087309 C 8.132541 5.152786 12.073796 0.082622 C 7.612357 4.945693 10.787060 -0.148680 C 7.185998 6.071077 10.069716 0.053025 C 7.300522 7.305457 10.715326 -0.145744 C 7.783452 7.406278 11.957228 0.111661 C 6.293268 4.741326 6.819251 0.380410 C 6.283609 6.978469 6.734067 0.375701 C 6.806553 5.967531 8.670896 0.384145 C 1.851692 25.341570 43.870069 0.092296 C 1.280454 24.889237 0.251070 -0.143400 C 13.711073 25.077255 0.367639 0.061899 C 12.974259 25.649484 44.197357 -0.151991 C 13.665539 26.047319 42.986839 0.068344 C 0.082788 21.532160 6.653366 0.097487 C 13.108100 22.158887 5.626667 -0.130254 C 13.709693 22.777439 4.568585 0.058598 C 1.283214 22.709317 4.577551 -0.131229 C 1.992431 22.172511 5.622184 0.083195 C 7.619256 25.862026 2.228250 0.084549 C 8.881773 25.396068 1.959246 -0.140877 C 9.671018 24.766616 2.968011 0.050359 C 9.008714 24.564973 4.205429 -0.130375 C 7.732399 24.987333 4.420632 0.095661 C 12.971500 24.584048 1.533323 0.357426 C 12.972880 23.439590 3.523952 0.376785 C 11.092212 24.393305 2.766258 0.377262 C 8.096666 11.439130 26.582079 0.095392 C 7.972484 10.221100 27.236655 -0.144750 C 7.659270 10.169327 28.568225 0.053939 C 7.553025 11.360108 29.240735 -0.138035 C 7.777933 12.526365 28.568225 0.099626 C 7.925571 2.959241 28.353022 0.112709 C 7.628914 4.106424 29.061399 -0.148868 C 7.748957 5.346254 28.438206 0.048918 C 8.180834 5.362603 27.084219 -0.163371 C 8.382285 4.103699 26.496894 0.087319 C 5.665459 8.471714 34.490796 0.082622 C 6.185643 8.678807 33.204060 -0.148672 C 6.612002 7.553423 32.486716 0.053034 C 6.497478 6.319043 33.132326 -0.145743 C 6.014548 6.218222 34.374228 0.111659 C 7.504732 8.883174 29.236251 0.380415 C 7.514391 6.646031 29.151067 0.375707 C 6.991447 7.656969 31.087896 0.384144 C 11.946308 15.531930 21.453069 0.092301 C 12.517546 15.984263 22.668070 -0.143406 C 0.086927 15.796245 22.784639 0.061889 C 0.823741 15.224016 21.780357 -0.151988 C 0.132461 14.826181 20.569839 0.068358 C 13.715212 19.341340 29.070366 0.097483 C 0.689900 18.714613 28.043667 -0.130253 C 0.088307 18.096061 26.985585 0.058605 C 12.514786 18.164183 26.994551 -0.131227 C 11.805569 18.700989 28.039184 0.083195 C 6.178744 15.011474 24.645250 0.084556 C 4.916227 15.477432 24.376246 -0.140868 C 4.126982 16.106884 25.385011 0.050361 C 4.789286 16.308526 26.622429 -0.130379 C 6.065601 15.886167 26.837632 0.095656 C 0.826500 16.289452 23.950323 0.357438 C 0.825120 17.433910 25.940952 0.376784 C 2.705788 16.480195 25.183258 0.377262 C 12.600334 25.063630 18.251921 0.095389 C 12.724516 23.845600 17.597345 -0.144753 C 13.037730 23.793827 16.265775 0.053941 C 13.143975 24.984608 15.593265 -0.138034 C 12.919067 26.150865 16.265775 0.099628 C 12.771429 16.583741 16.480978 0.112707 C 13.068086 17.730924 15.772601 -0.148869 C 12.948043 18.970754 16.395794 0.048920 C 12.516166 18.987103 17.749781 -0.163378 C 12.314715 17.728199 18.337106 0.087311 C 1.233541 22.096214 10.343204 0.082619 C 0.713357 22.303307 11.629940 -0.148675 C 0.286998 21.177923 12.347284 0.053033 C 0.401522 19.943543 11.701674 -0.145745 C 0.884452 19.842722 10.459772 0.111656 C 13.192268 22.507674 15.597749 0.380413 C 13.182609 20.270531 15.682933 0.375703 C 13.705553 21.281469 13.746104 0.384141 C 8.750692 1.907430 23.380931 0.092293 C 8.179454 2.359763 22.165930 -0.143402 C 6.812073 2.171745 22.049361 0.061899 C 6.075259 1.599516 23.053643 -0.151993 C 6.766539 1.201681 24.264161 0.068341 C 6.981788 5.716840 15.763634 0.097486 C 6.209100 5.090113 16.790333 -0.130253 C 6.810693 4.471561 17.848415 0.058596 C 8.182214 4.539683 17.839449 -0.131233 C 8.891431 5.076489 16.794816 0.083193 C 0.720256 1.386974 20.188750 0.084548 C 1.982773 1.852932 20.457754 -0.140879 C 2.772018 2.482384 19.448989 0.050359 C 2.109714 2.684027 18.211571 -0.130374 C 0.833399 2.261667 17.996368 0.095662 C 6.072500 2.664952 20.883677 0.357424 C 6.073880 3.809410 18.893048 0.376784 C 4.193212 2.855695 19.650742 0.377261 C 1.197666 15.809870 40.668921 0.095391 C 1.073484 17.027900 40.014345 -0.144751 C 0.760270 17.079673 38.682775 0.053942 C 0.654025 15.888892 38.010265 -0.138035 C 0.878933 14.722635 38.682775 0.099625 C 1.026571 24.289759 38.897978 0.112707 C 0.729914 23.142576 38.189601 -0.148867 C 0.849957 21.902746 38.812794 0.048920 C 1.281834 21.886397 40.166781 -0.163373 C 1.483285 23.145301 40.754106 0.087317 C 12.564459 18.777286 32.760204 0.082628 C 13.084643 18.570194 34.046940 -0.148673 C 13.511002 19.695577 34.764284 0.053030 C 13.396478 20.929957 34.118674 -0.145742 C 12.913548 21.030778 32.876772 0.111662 C 0.605732 18.365826 38.014749 0.380410 C 0.615391 20.602969 38.099933 0.375703 C 0.092447 19.592031 36.163104 0.384145 C 5.047308 11.717070 0.963931 0.092304 C 5.618546 11.264737 44.582930 -0.143404 C 6.985927 11.452755 44.466361 0.061890 C 7.722741 12.024984 0.636643 -0.151987 C 7.031461 12.422819 1.847161 0.068360 C 6.816212 7.907660 38.180634 0.097485 C 7.588900 8.534387 39.207333 -0.130254 C 6.987307 9.152939 40.265415 0.058602 C 5.615786 9.084817 40.256449 -0.131227 C 4.906569 8.548011 39.211816 0.083195 C 13.077744 12.237526 42.605750 0.084559 C 11.815227 11.771568 42.874754 -0.140866 C 11.025982 11.142116 41.865989 0.050361 C 11.688286 10.940474 40.628571 -0.130379 C 12.964601 11.362833 40.413368 0.095658 C 7.725500 10.959548 43.300677 0.357439 C 7.724120 9.815090 41.310048 0.376786 C 9.604788 10.768805 42.067742 0.377264 I 9.667983 0.176029 43.175590 -0.451947 I 9.694751 2.119972 39.149049 -0.457873 I 7.717083 12.984149 39.724269 -0.420922 I 11.449028 15.184778 41.239658 -0.466109 I 2.272669 21.901384 30.910801 -0.457283 I 4.266618 18.099331 30.017260 -0.460484 I 4.130017 13.448471 20.758590 -0.451978 I 4.103249 11.504528 16.732049 -0.457865 I 6.080917 0.640351 17.307269 -0.420962 I 2.348972 25.688722 18.822658 -0.466190 I 11.525331 18.972116 8.493801 -0.457248 I 9.531382 22.774169 7.600260 -0.460455 I 2.768983 27.072971 24.075410 -0.451942 I 2.795751 25.129028 28.101951 -0.457857 I 0.818083 14.264851 27.526731 -0.420960 I 4.550028 12.064222 26.011342 -0.466119 I 9.171669 5.347616 36.340199 -0.457247 I 11.165618 9.149669 37.233740 -0.460468 I 11.029017 13.800529 1.658410 -0.451981 I 11.002249 15.744472 5.684951 -0.457879 I 12.979917 26.608648 5.109731 -0.420960 I 9.247972 1.560278 3.594342 -0.466190 I 4.626331 8.276884 13.923199 -0.457266 I 2.632382 4.474831 14.816740 -0.460543 I 4.130017 27.072971 1.658410 -0.451980 I 4.103249 25.129028 5.684951 -0.457878 I 6.080917 14.264851 5.109731 -0.420959 I 2.348972 12.064222 3.594342 -0.466189 I 11.525331 5.347616 13.923199 -0.457271 I 9.531382 9.149669 14.816740 -0.460545 I 9.667983 13.800529 24.075410 -0.451943 I 9.694751 15.744472 28.101951 -0.457857 I 7.717083 26.608648 27.526731 -0.420959 I 11.449028 1.560278 26.011342 -0.466118 I 2.272669 8.276884 36.340199 -0.457247 I 4.266618 4.474831 37.233740 -0.460467 I 11.029017 0.176029 20.758590 -0.451979 I 11.002249 2.119972 16.732049 -0.457864 I 12.979917 12.984149 17.307269 -0.420961 I 9.247972 15.184778 18.822658 -0.466189 I 4.626331 21.901384 8.493801 -0.457248 I 2.632382 18.099331 7.600260 -0.460454 I 2.768983 13.448471 43.175590 -0.451947 I 2.795751 11.504528 39.149049 -0.457873 I 0.818083 0.640351 39.724269 -0.420922 I 4.550028 25.688722 41.239658 -0.466109 I 9.171669 18.972116 30.910801 -0.457283 I 11.165618 22.774169 30.017260 -0.460483 N 8.087008 26.232612 39.982961 -0.153514 N 8.298117 16.589191 40.117463 -0.154278 N 5.560594 20.848210 32.177362 -0.160537 N 7.692385 21.390465 38.732093 -0.390481 N 7.197037 20.139736 36.792125 -0.393029 N 7.119768 22.496774 36.701112 -0.391784 N 12.594814 1.422398 1.972696 -0.164076 N 12.426479 5.697766 38.194085 -0.159691 N 6.765159 1.648564 41.390749 -0.183053 N 0.084168 3.338002 42.372613 -0.387722 N 2.134551 3.605043 41.139678 -0.363914 N 2.134551 2.359763 43.152725 -0.381104 N 5.710992 14.640888 17.565961 -0.153516 N 5.499883 24.284309 17.700463 -0.154278 N 8.237406 20.025290 9.760362 -0.160550 N 6.105615 19.483035 16.315093 -0.390483 N 6.600963 20.733764 14.375125 -0.393035 N 6.678232 18.376726 14.284112 -0.391791 N 1.203186 12.202102 24.389696 -0.164096 N 1.371521 7.926734 15.777085 -0.159690 N 7.032841 11.975936 18.973749 -0.183057 N 13.713832 10.286497 19.955613 -0.387732 N 11.663449 10.019457 18.722678 -0.363906 N 11.663449 11.264737 20.735725 -0.381124 N 1.188008 1.016388 27.268039 -0.153511 N 1.399117 10.659809 27.133537 -0.154275 N 12.459594 6.400790 35.073638 -0.160545 N 0.793385 5.858535 28.518907 -0.390476 N 0.298037 7.109264 30.458875 -0.393034 N 0.220768 4.752226 30.549888 -0.391787 N 5.695814 25.826602 20.444304 -0.164078 N 5.527479 21.551234 29.056915 -0.159693 N 13.664159 25.600435 25.860251 -0.183056 N 6.983168 23.910997 24.878387 -0.387726 N 9.033551 23.643957 26.111322 -0.363916 N 9.033551 24.889237 24.098275 -0.381106 N 12.609992 12.608112 4.851039 -0.153520 N 12.398883 2.964691 4.716537 -0.154282 N 1.338406 7.223710 12.656638 -0.160541 N 13.004615 7.765965 6.101907 -0.390490 N 13.499963 6.515236 8.041875 -0.393030 N 13.577232 8.872274 8.132888 -0.391786 N 8.102186 15.046898 42.861304 -0.164093 N 8.270521 19.322266 6.639915 -0.159690 N 0.133841 15.273065 3.443251 -0.183054 N 6.814832 16.962503 2.461387 -0.387729 N 4.764449 17.229543 3.694322 -0.363906 N 4.764449 15.984263 1.681275 -0.381120 N 5.710992 1.016388 4.851039 -0.153520 N 5.499883 10.659809 4.716537 -0.154282 N 8.237406 6.400790 12.656638 -0.160541 N 6.105615 5.858535 6.101907 -0.390490 N 6.600963 7.109264 8.041875 -0.393030 N 6.678232 4.752226 8.132888 -0.391786 N 1.203186 25.826602 42.861304 -0.164093 N 1.371521 21.551234 6.639915 -0.159690 N 7.032841 25.600435 3.443251 -0.183054 N 13.713832 23.910997 2.461387 -0.387729 N 11.663449 23.643957 3.694322 -0.363906 N 11.663449 24.889237 1.681275 -0.381120 N 8.087008 12.608112 27.268039 -0.153511 N 8.298117 2.964691 27.133537 -0.154275 N 5.560594 7.223710 35.073638 -0.160545 N 7.692385 7.765965 28.518907 -0.390476 N 7.197037 6.515236 30.458875 -0.393034 N 7.119768 8.872274 30.549888 -0.391787 N 12.594814 15.046898 20.444304 -0.164078 N 12.426479 19.322266 29.056915 -0.159693 N 6.765159 15.273065 25.860251 -0.183056 N 0.084168 16.962503 24.878387 -0.387726 N 2.134551 17.229543 26.111322 -0.363916 N 2.134551 15.984263 24.098275 -0.381106 N 12.609992 26.232612 17.565961 -0.153516 N 12.398883 16.589191 17.700463 -0.154278 N 1.338406 20.848210 9.760362 -0.160550 N 13.004615 21.390465 16.315093 -0.390483 N 13.499963 20.139736 14.375125 -0.393036 N 13.577232 22.496774 14.284112 -0.391791 N 8.102186 1.422398 24.389696 -0.164096 N 8.270521 5.697766 15.777085 -0.159690 N 0.133841 1.648564 18.973749 -0.183057 N 6.814832 3.338002 19.955613 -0.387732 N 4.764449 3.605043 18.722678 -0.363906 N 4.764449 2.359763 20.735725 -0.381125 N 1.188008 14.640888 39.982961 -0.153514 N 1.399117 24.284309 40.117463 -0.154278 N 12.459594 20.025290 32.177362 -0.160537 N 0.793385 19.483035 38.732093 -0.390481 N 0.298037 20.733764 36.792125 -0.393029 N 0.220768 18.376726 36.701112 -0.391784 N 5.695814 12.202102 1.972696 -0.164076 N 5.527479 7.926734 38.194085 -0.159691 N 13.664159 11.975936 41.390749 -0.183053 N 6.983168 10.286497 42.372613 -0.387722 N 9.033551 10.019457 41.139678 -0.363914 N 9.033551 11.264737 43.152725 -0.381104 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 8.557658 0.754797 40.934339 0.460759 140.901340 0.32342029E+04 0.11874024E+06 22.176070 18.608495 0.294277 1.848242 0.998345 59.816784 178.995204 0.415517 0.401501 -1.135763 0.000640 -0.008096 0.017847 0.019608 0.015885 0.024283 -0.023802 0.000731 0.054305 -0.043656 0.006827 0.036829 26.735237 32.317040 -0.063671 -0.195523 26.956257 3.466227 20.932415 0.000001 2 Zn 8.934757 14.816371 40.997555 0.444041 132.031607 0.33377147E+04 0.12342713E+06 21.194496 18.852081 0.325400 1.853166 0.998585 60.248541 180.544348 0.414805 0.399301 -1.138083 0.017147 -0.015743 0.006661 0.024213 -0.013165 0.010984 -0.018153 -0.000323 0.034473 -0.020386 -0.010076 0.030463 24.088666 21.763231 -1.864199 -2.544933 26.523910 -4.884240 23.978855 0.000001 3 Zn 4.422535 20.601061 30.504605 0.463071 139.116135 0.32414200E+04 0.11893677E+06 21.871111 18.555219 0.309741 1.854602 0.998360 59.462641 177.227511 0.419080 0.398316 -1.139316 -0.002771 -0.005663 -0.009236 0.011183 -0.025132 0.032441 -0.006553 -0.001393 -0.001591 -0.038285 -0.005924 0.044209 26.365282 25.537666 3.436781 0.790982 20.699139 -1.399288 32.859041 -0.000001 4 Zn 5.240342 12.869703 18.517339 0.460767 140.899194 0.32341415E+04 0.11873738E+06 22.175844 18.608314 0.294285 1.848248 0.998344 59.816231 178.992928 0.415519 0.401501 -1.135764 -0.000641 0.008104 0.017858 0.019622 0.015883 -0.024294 0.023807 0.000742 0.054320 -0.043665 0.006822 0.036842 26.734971 32.316798 -0.063691 0.195598 26.955959 -3.466208 20.932155 0.000001 5 Zn 4.863243 26.057129 18.580555 0.444038 132.030942 0.33376976E+04 0.12342633E+06 21.194413 18.852023 0.325412 1.853170 0.998585 60.248413 180.543822 0.414806 0.399301 -1.138084 -0.017154 0.015743 0.006657 0.024216 -0.013172 -0.010967 0.018153 -0.000333 0.034516 -0.020401 -0.010059 0.030460 24.088553 21.763118 -1.864189 2.544855 26.523891 4.884251 23.978649 0.000001 6 Zn 9.375465 20.272439 8.087605 0.463071 139.116403 0.32414265E+04 0.11893705E+06 21.871145 18.555243 0.309738 1.854602 0.998360 59.462648 177.227471 0.419080 0.398317 -1.139316 0.002770 0.005665 -0.009231 0.011179 -0.025131 -0.032428 0.006556 -0.001409 -0.001596 -0.038276 -0.005923 0.044199 26.365333 25.537668 3.436812 -0.790956 20.699186 1.399311 32.859146 0.000003 7 Zn 1.658658 26.494203 26.316661 0.460757 140.901750 0.32342149E+04 0.11874078E+06 22.176094 18.608515 0.294284 1.848243 0.998345 59.816921 178.995636 0.415517 0.401500 -1.135764 0.000638 0.008097 -0.017847 0.019608 -0.015888 -0.024282 -0.023801 0.000732 0.054300 -0.043657 0.006831 0.036826 26.735271 32.317097 0.063674 0.195519 26.956258 3.466243 20.932457 0.000003 8 Zn 2.035757 12.432629 26.253445 0.444043 132.030743 0.33376893E+04 0.12342596E+06 21.194403 18.852011 0.325401 1.853168 0.998585 60.248329 180.543545 0.414806 0.399301 -1.138083 0.017149 0.015746 -0.006662 0.024215 0.013169 -0.010984 -0.018156 -0.000323 0.034464 -0.020390 -0.010076 0.030466 24.088549 21.763135 1.864188 2.544920 26.523741 -4.884222 23.978772 0.000002 9 Zn 11.321535 6.647939 36.746395 0.463071 139.116497 0.32414305E+04 0.11893724E+06 21.871153 18.555254 0.309737 1.854601 0.998360 59.462694 177.227678 0.419080 0.398317 -1.139316 -0.002770 0.005664 0.009233 0.011180 0.025133 -0.032433 -0.006555 -0.001403 -0.001595 -0.038280 -0.005923 0.044204 26.365327 25.537695 -3.436799 -0.790971 20.699188 -1.399286 32.859098 0.000002 10 Zn 12.139342 14.379297 3.899661 0.460771 140.898932 0.32341326E+04 0.11873696E+06 22.175806 18.608278 0.294288 1.848250 0.998344 59.816168 178.992598 0.415520 0.401500 -1.135764 -0.000642 -0.008106 -0.017858 0.019622 -0.015879 0.024291 0.023810 0.000749 0.054326 -0.043662 0.006817 0.036845 26.734933 32.316774 0.063717 -0.195606 26.955932 -3.466200 20.932093 -0.000001 11 Zn 11.762243 1.191871 3.836445 0.444038 132.031138 0.33377026E+04 0.12342656E+06 21.194437 18.852039 0.325410 1.853169 0.998585 60.248445 180.543938 0.414806 0.399301 -1.138083 -0.017152 -0.015741 -0.006654 0.024213 0.013166 0.010966 0.018149 -0.000328 0.034526 -0.020397 -0.010058 0.030455 24.088582 21.763138 1.864193 -2.544859 26.523990 4.884238 23.978617 -0.000002 12 Zn 2.476465 6.976561 14.329395 0.463073 139.115497 0.32413996E+04 0.11893582E+06 21.871033 18.555148 0.309750 1.854606 0.998360 59.462474 177.226749 0.419081 0.398316 -1.139317 0.002771 -0.005665 0.009233 0.011181 0.025130 0.032433 0.006557 -0.001387 -0.001587 -0.038275 -0.005930 0.044205 26.365200 25.537543 -3.436784 0.790959 20.699078 1.399307 32.858980 -0.000005 13 Zn 5.240342 26.494203 3.899661 0.460771 140.898890 0.32341315E+04 0.11873692E+06 22.175810 18.608282 0.294285 1.848249 0.998344 59.816147 178.992576 0.415520 0.401501 -1.135764 -0.000642 0.008106 -0.017858 0.019622 0.015879 0.024291 -0.023810 0.000750 0.054325 -0.043662 0.006817 0.036844 26.734938 32.316779 -0.063716 -0.195605 26.955937 3.466201 20.932099 -0.000001 14 Zn 4.863243 12.432629 3.836445 0.444039 132.031130 0.33377025E+04 0.12342656E+06 21.194437 18.852039 0.325409 1.853169 0.998585 60.248446 180.543951 0.414806 0.399301 -1.138083 -0.017152 0.015741 -0.006654 0.024213 -0.013167 0.010966 -0.018149 -0.000328 0.034527 -0.020397 -0.010058 0.030455 24.088581 21.763138 -1.864192 -2.544857 26.523989 -4.884236 23.978617 -0.000002 15 Zn 9.375465 6.647939 14.329395 0.463074 139.115427 0.32413975E+04 0.11893572E+06 21.871026 18.555143 0.309750 1.854606 0.998360 59.462456 177.226686 0.419082 0.398316 -1.139317 0.002771 0.005665 0.009233 0.011181 -0.025130 0.032433 -0.006557 -0.001388 -0.001587 -0.038275 -0.005930 0.044205 26.365192 25.537533 3.436783 0.790956 20.699073 -1.399310 32.858971 -0.000005 16 Zn 8.557658 14.379297 26.316661 0.460757 140.901718 0.32342140E+04 0.11874073E+06 22.176092 18.608512 0.294284 1.848243 0.998345 59.816912 178.995602 0.415517 0.401500 -1.135764 0.000638 -0.008097 -0.017847 0.019608 0.015888 -0.024282 0.023801 0.000732 0.054301 -0.043657 0.006831 0.036826 26.735267 32.317093 -0.063674 0.195520 26.956255 -3.466242 20.932452 0.000003 17 Zn 8.934757 1.191871 26.253445 0.444043 132.030754 0.33376896E+04 0.12342597E+06 21.194405 18.852012 0.325401 1.853168 0.998585 60.248327 180.543539 0.414806 0.399301 -1.138083 0.017149 -0.015746 -0.006662 0.024215 -0.013169 -0.010984 0.018156 -0.000323 0.034463 -0.020390 -0.010076 0.030466 24.088552 21.763137 -1.864189 2.544923 26.523744 4.884225 23.978775 0.000002 18 Zn 4.422535 6.976561 36.746395 0.463071 139.116518 0.32414311E+04 0.11893727E+06 21.871155 18.555256 0.309737 1.854601 0.998360 59.462699 177.227695 0.419080 0.398317 -1.139316 -0.002770 -0.005664 0.009233 0.011180 -0.025133 -0.032433 0.006555 -0.001403 -0.001595 -0.038280 -0.005923 0.044204 26.365329 25.537698 3.436799 -0.790972 20.699189 1.399285 32.859101 0.000002 19 Zn 12.139342 0.754797 18.517339 0.460767 140.899292 0.32341441E+04 0.11873750E+06 22.175849 18.608317 0.294287 1.848249 0.998344 59.816263 178.993024 0.415520 0.401501 -1.135764 -0.000640 -0.008104 0.017859 0.019622 -0.015883 -0.024294 -0.023807 0.000742 0.054321 -0.043665 0.006822 0.036843 26.734979 32.316811 0.063692 0.195598 26.955965 3.466210 20.932160 0.000001 20 Zn 11.762243 14.816371 18.580555 0.444038 132.030927 0.33376970E+04 0.12342631E+06 21.194413 18.852023 0.325412 1.853170 0.998585 60.248405 180.543801 0.414806 0.399301 -1.138083 -0.017154 -0.015743 0.006656 0.024216 0.013172 -0.010967 -0.018153 -0.000333 0.034516 -0.020401 -0.010059 0.030460 24.088554 21.763119 1.864190 2.544856 26.523891 -4.884251 23.978651 0.000001 21 Zn 2.476465 20.601061 8.087605 0.463072 139.116376 0.32414257E+04 0.11893702E+06 21.871143 18.555242 0.309738 1.854602 0.998360 59.462639 177.227444 0.419080 0.398317 -1.139316 0.002770 -0.005665 -0.009231 0.011179 0.025131 -0.032427 -0.006556 -0.001409 -0.001596 -0.038276 -0.005923 0.044199 26.365332 25.537666 -3.436812 -0.790956 20.699185 -1.399312 32.859144 0.000003 22 Zn 1.658658 12.869703 40.934339 0.460758 140.901310 0.32342021E+04 0.11874020E+06 22.176071 18.608496 0.294276 1.848242 0.998345 59.816771 178.995174 0.415517 0.401501 -1.135763 0.000640 0.008096 0.017846 0.019607 -0.015885 0.024283 0.023802 0.000731 0.054304 -0.043656 0.006827 0.036829 26.735237 32.317038 0.063670 -0.195523 26.956257 -3.466226 20.932416 0.000001 23 Zn 2.035757 26.057129 40.997555 0.444041 132.031609 0.33377148E+04 0.12342714E+06 21.194496 18.852081 0.325400 1.853166 0.998585 60.248543 180.544354 0.414805 0.399301 -1.138083 0.017147 0.015743 0.006661 0.024213 0.013165 0.010984 0.018154 -0.000323 0.034473 -0.020386 -0.010076 0.030463 24.088665 21.763231 1.864198 -2.544933 26.523910 4.884240 23.978854 0.000001 24 Zn 11.321535 20.272439 30.504605 0.463071 139.116152 0.32414205E+04 0.11893680E+06 21.871113 18.555221 0.309741 1.854602 0.998360 59.462644 177.227529 0.419080 0.398316 -1.139316 -0.002771 0.005663 -0.009236 0.011183 0.025131 0.032441 0.006553 -0.001393 -0.001591 -0.038285 -0.005924 0.044209 26.365285 25.537670 -3.436781 0.790982 20.699141 1.399288 32.859045 -0.000001 25 H 8.191873 25.079980 41.614919 0.093465 1.631141 0.12519387E+02 0.13734949E+03 2.285217 2.064974 -1.392096 2.206723 0.992740 3.993560 11.786110 0.437104 1.277254 -0.709873 -0.004522 -0.008391 0.047721 0.048663 -0.004127 -0.004094 -0.014056 -0.031253 0.020540 -0.021108 -0.002734 0.023842 2.400130 1.832183 0.043685 0.277139 1.957339 0.356722 3.410866 0.000001 26 H 8.106325 23.036305 40.498552 0.124872 1.221533 0.91314909E+01 0.91388815E+02 1.793942 1.697507 -1.106810 2.348659 0.997913 3.387121 9.151598 0.517180 1.183349 -0.733000 0.008078 -0.028093 0.025238 0.038619 -0.005130 0.006747 -0.013097 -0.004941 0.049230 -0.014033 -0.010412 0.024445 1.810609 1.427558 -0.088793 0.094203 2.301727 -0.197736 1.702542 -0.000000 27 H 7.326738 24.998233 37.086685 0.132428 1.170957 0.85231382E+01 0.83509974E+02 1.721136 1.622861 -1.065385 2.377607 0.998028 3.233499 8.532799 0.539477 1.158763 -0.739794 -0.009151 0.007189 -0.038532 0.040251 -0.003486 0.005472 -0.014783 -0.009978 0.038041 -0.012547 -0.010698 0.023245 1.746688 1.388789 0.039211 0.208282 1.601267 0.128191 2.250009 0.000002 28 H 7.711702 26.962885 38.194085 0.096963 1.540649 0.11673359E+02 0.12550721E+03 2.200706 1.997063 -1.098101 2.350976 0.996428 3.724116 10.784796 0.444646 1.281205 -0.711246 -0.010013 0.037348 -0.030868 0.049477 -0.008475 0.010306 -0.004166 -0.014941 0.051006 -0.021446 -0.000370 0.021816 2.304449 1.688417 -0.023554 0.014605 3.210835 -0.469526 2.014095 0.000004 29 H 7.848302 15.747197 38.458605 0.086750 1.729745 0.13451127E+02 0.15024550E+03 2.384987 2.148436 -1.296977 2.242613 0.994413 4.033838 12.012796 0.426134 1.286819 -0.708542 -0.004236 -0.034125 -0.027670 0.044137 -0.002507 0.009474 0.005283 -0.003971 0.057881 -0.016157 -0.006458 0.022615 2.465034 1.750965 0.057214 0.078677 3.484373 0.486985 2.159763 0.000002 30 H 7.346055 17.673701 37.283954 0.135572 1.130437 0.81299388E+01 0.78648544E+02 1.670092 1.575051 -1.082412 2.370577 0.998062 3.206741 8.382709 0.553311 1.144283 -0.742820 -0.011405 -0.009932 -0.037872 0.040780 0.003042 0.007002 0.015111 -0.009713 0.032242 -0.012995 -0.009940 0.022935 1.698738 1.392033 -0.038260 0.270054 1.517027 -0.120188 2.187154 -0.000001 31 H 8.324333 19.799123 40.642021 0.139894 1.156997 0.84832708E+01 0.82967150E+02 1.698582 1.612348 -1.135726 2.348865 0.997501 3.231591 8.501586 0.544976 1.149174 -0.741822 0.009653 0.031467 0.024467 0.041012 0.005101 0.007768 0.013219 -0.009166 0.038483 -0.013569 -0.009569 0.023138 1.704951 1.355382 0.066512 0.081208 2.164366 0.213945 1.595104 -0.000000 32 H 8.593394 17.703675 41.677686 0.087754 1.440546 0.10757868E+02 0.11289153E+03 2.064636 1.885317 -1.017248 2.385437 0.996697 3.662110 10.346544 0.471083 1.239007 -0.719990 0.007501 0.003638 0.048096 0.048813 0.001820 0.004331 0.009341 -0.030852 0.040616 -0.022730 0.001502 0.021228 2.155483 1.594478 -0.049268 0.265491 1.807175 -0.382914 3.064795 0.000001 33 H 5.370182 22.853736 32.267030 0.104160 1.534822 0.11705165E+02 0.12548996E+03 2.178757 1.990224 -1.026699 2.392948 0.997110 3.590860 10.264706 0.450212 1.268988 -0.715479 -0.010434 0.046959 -0.023634 0.053596 0.000108 0.005075 -0.001278 -0.046965 0.009091 -0.025891 0.003836 0.022055 2.287425 1.850389 -0.350640 0.358424 2.486694 -0.658756 2.525191 0.000001 34 H 6.246355 23.175274 34.419062 0.136402 1.176037 0.86267650E+01 0.84780753E+02 1.725307 1.632086 -1.127219 2.351861 0.997605 3.242005 8.568058 0.538254 1.157896 -0.739935 0.001414 0.039677 0.010253 0.041005 -0.004342 0.001576 -0.003270 -0.033870 -0.032517 -0.012854 -0.010395 0.023250 1.745036 1.381676 0.052396 0.112871 2.061810 0.330307 1.791621 0.000001 35 H 6.769299 19.156047 34.575981 0.126550 1.244992 0.92903553E+01 0.93866415E+02 1.859719 1.744907 -1.082274 2.365637 0.997816 3.433415 9.480213 0.493270 1.228976 -0.722342 0.010119 -0.036514 0.010802 0.039400 -0.002156 0.003783 -0.000293 -0.034911 -0.038778 -0.015894 -0.008164 0.024059 1.904458 1.556742 -0.224061 0.254208 2.046351 -0.376684 2.110280 -0.000002 36 H 5.999370 18.981653 32.473266 0.091154 1.640484 0.12637898E+02 0.13976491E+03 2.347910 2.113890 -1.395329 2.204445 0.992408 4.079622 12.313841 0.417697 1.325932 -0.699300 0.007693 -0.043707 -0.014387 0.046653 -0.011737 0.002244 -0.007044 -0.029564 0.004753 -0.019669 -0.001240 0.020909 2.473276 1.825952 0.083868 0.141526 3.027084 0.783407 2.566793 -0.000001 37 H 11.002525 1.967378 1.044632 0.080232 1.699970 0.13339223E+02 0.14979057E+03 2.399300 2.165823 -1.517782 2.134239 0.991516 4.333423 13.256367 0.413624 1.318702 -0.699021 -0.044639 -0.001211 -0.004775 0.044910 -0.003248 0.006343 -0.011744 0.005475 -0.000670 -0.013466 -0.001028 0.014494 2.542952 3.709632 -0.016840 -0.307825 1.834363 0.025253 2.084860 -0.000002 38 H 12.000121 2.760324 43.896969 0.141683 1.372611 0.10508131E+02 0.11037578E+03 2.042452 1.901615 -1.427042 2.217389 0.993650 3.651297 10.553521 0.451863 1.290479 -0.707854 -0.025485 0.018109 -0.028441 0.042265 -0.016130 0.006793 -0.004997 0.010496 -0.011619 -0.015026 -0.006655 0.021681 2.094883 2.079791 -0.201837 0.327930 1.815710 -0.416698 2.389146 -0.000001 39 H 1.759245 1.468721 0.538008 0.127923 1.274026 0.98090654E+01 0.10260246E+03 2.006880 1.878268 -1.645266 2.094679 0.991593 4.115459 12.386126 0.434168 1.348710 -0.691028 0.035883 -0.006396 -0.003918 0.036659 -0.004883 0.003015 0.000114 0.006812 -0.024332 -0.008800 -0.001584 0.010383 2.076353 2.741841 -0.130077 -0.169261 1.643440 -0.067479 1.843777 -0.000001 40 H 0.614011 0.784771 2.555538 0.095740 1.483278 0.11817530E+02 0.12918854E+03 2.212798 2.056958 -1.553753 2.128000 0.991102 4.251216 12.976548 0.417305 1.342627 -0.693496 0.028785 -0.022052 0.030515 0.047392 -0.005219 0.002879 -0.001778 0.012634 -0.004209 -0.007581 -0.002289 0.009870 2.271023 2.121195 -0.274736 0.430633 2.036355 -0.435324 2.655518 -0.000001 41 H 0.364267 6.155549 37.467774 0.086573 1.314140 0.94854205E+01 0.98723113E+02 2.080759 1.866828 -1.496187 2.149378 0.991290 4.241211 12.874809 0.427130 1.377791 -0.685022 0.021484 0.019782 -0.032140 0.043427 -0.001462 -0.001131 -0.009196 0.014053 0.005466 -0.013639 0.006244 0.007394 2.247830 2.023254 0.315574 -0.425669 1.957157 -0.677272 2.763078 0.000001 42 H 1.639202 5.106463 39.153532 0.117439 1.360424 0.10414535E+02 0.11046214E+03 2.092894 1.932543 -1.606533 2.108425 0.991354 4.151896 12.539612 0.429420 1.344776 -0.692265 0.036269 0.001346 -0.000775 0.036303 0.007586 -0.001180 -0.000241 0.010062 -0.008891 -0.007647 -0.003035 0.010682 2.184046 2.970958 0.027175 -0.030736 1.743347 -0.213399 1.837831 0.000001 43 H 12.038755 4.201796 41.005176 0.121808 1.396216 0.10680805E+02 0.11233946E+03 2.039085 1.893265 -1.321555 2.249281 0.994671 3.724609 10.676652 0.462730 1.258491 -0.714263 -0.022160 -0.010776 0.029143 0.038164 -0.000751 -0.015203 -0.000531 0.018119 0.003377 -0.011297 -0.009160 0.020457 2.116191 2.052219 0.132749 -0.290378 1.831053 -0.495119 2.465300 0.000001 44 H 10.857646 5.008366 39.211816 0.096595 1.592887 0.11866635E+02 0.12919084E+03 2.293648 2.040515 -1.450391 2.181365 0.992050 4.058331 12.155396 0.427581 1.315780 -0.700616 -0.047484 -0.009154 0.003819 0.048509 -0.001086 -0.007259 -0.003199 0.018878 0.007876 -0.011896 -0.001279 0.013175 2.468637 3.667204 0.029484 0.138723 1.854757 -0.124746 1.883950 0.000001 45 H 6.647876 0.880143 43.260327 0.094287 1.437045 0.10720577E+02 0.11457206E+03 2.185651 1.970990 -1.489729 2.161628 0.990938 4.163974 12.637300 0.421758 1.358883 -0.690235 0.013117 -0.027028 0.036137 0.046994 -0.005579 -0.005154 -0.007602 0.000431 0.037064 -0.014797 -0.000712 0.015510 2.319147 2.486401 -0.533610 0.572767 2.072871 -0.474990 2.398169 0.000000 46 H 4.561619 1.757561 43.753501 0.117947 1.380825 0.10673443E+02 0.11332075E+03 2.080638 1.933040 -1.529684 2.147170 0.991817 4.020521 11.946358 0.439433 1.312830 -0.700031 -0.010389 -0.002289 0.034696 0.036290 -0.003852 -0.001887 -0.000112 -0.006977 0.022103 -0.009072 0.001443 0.007629 2.146948 2.155056 -0.036414 -0.413370 1.636389 -0.105220 2.649399 -0.000001 47 H 4.328433 3.130910 39.929160 0.122592 1.148279 0.85599755E+01 0.87262049E+02 1.936978 1.802918 -1.594044 2.120976 0.991287 4.133487 12.619499 0.421932 1.424002 -0.676061 -0.015607 0.015743 -0.029587 0.036970 -0.000872 0.003410 -0.001682 0.004620 0.032587 -0.007967 -0.003855 0.011822 2.005620 2.047958 -0.327963 0.263777 1.866134 -0.449509 2.102769 0.000001 48 H 6.468502 2.400637 39.566005 0.099514 1.352068 0.10040860E+02 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9.866748 6.764112 -0.123000 1.979380 0.999306 26.478953 74.985413 0.623700 0.426504 -1.059358 -0.015469 0.017345 0.010877 0.025660 -0.002635 0.008044 -0.020412 -0.032028 -0.014715 -0.021301 -0.009904 0.031205 13.028710 13.808454 -0.992415 -5.585697 7.393146 4.834039 17.884528 -0.000002 490 C 7.722741 12.024984 0.636643 -0.151987 35.637347 0.48513522E+03 0.11804240E+05 9.688562 7.514622 -0.247290 1.894572 0.998248 30.737658 91.960988 0.576698 0.436499 -1.044463 -0.007948 0.004265 -0.005143 0.010384 -0.011202 0.000607 -0.026438 -0.056138 -0.063046 -0.031949 -0.018352 0.050302 11.325705 11.486834 0.183615 -2.749600 6.905327 3.467782 15.584954 -0.000005 491 C 7.031461 12.422819 1.847161 0.068360 28.469620 0.38299633E+03 0.87957127E+04 8.362923 6.679820 -0.001365 2.009121 0.998293 27.526582 80.351114 0.610469 0.436884 -1.042867 -0.047557 -0.004561 -0.013020 0.049518 -0.001556 0.017267 -0.024527 -0.029363 -0.060943 -0.038135 0.000725 0.037411 9.430216 10.506384 0.793373 -2.077762 5.931572 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19.447248 0.361548 -7.516027 7.195063 -2.272336 13.404559 0.000003 613 N 8.087008 12.608112 27.268039 -0.153511 34.902757 0.50350429E+03 0.12142144E+05 9.196181 7.452138 -0.294377 1.953149 0.996941 27.302344 76.617325 0.614079 0.413609 -1.078101 -0.016766 -0.094035 0.051370 0.108455 -0.011861 0.007788 0.037898 0.041608 0.069310 -0.054696 0.012283 0.042413 10.549106 5.882706 1.101581 -1.367846 14.398203 -2.216714 11.366408 0.000002 614 N 8.298117 2.964691 27.133537 -0.154275 33.725817 0.46305169E+03 0.10972865E+05 9.016483 7.179523 -0.334131 1.938852 0.997884 27.174594 76.447297 0.619188 0.417439 -1.071931 -0.014289 0.096062 0.056013 0.112114 0.004875 0.012975 -0.040092 0.057961 0.037378 -0.059413 0.019296 0.040117 10.262718 5.439469 -1.160200 -2.035782 12.883355 2.187756 12.465329 0.000001 615 N 5.560594 7.223710 35.073638 -0.160545 36.592065 0.50596877E+03 0.12230925E+05 9.542743 7.494989 -0.328865 1.944230 0.995859 27.414175 77.321524 0.608585 0.416341 -1.075056 0.039221 0.010029 -0.098791 0.106764 -0.002549 0.019736 0.004330 -0.048096 -0.126824 -0.050723 0.005268 0.045455 11.509134 7.394458 -0.866077 -4.242801 10.645346 0.354139 16.487597 -0.000001 616 N 7.692385 7.765965 28.518907 -0.390476 40.856231 0.49507655E+03 0.11750504E+05 9.749407 7.039391 0.549181 2.179703 0.999714 28.572283 76.566626 0.687532 0.375344 -1.117571 -0.039033 0.000246 0.141745 0.147021 -0.004193 0.068992 0.008333 0.007965 -0.472940 -0.176368 0.075034 0.101334 12.098502 5.432032 -0.345923 -0.800413 22.708894 -0.492216 8.154579 0.000000 617 N 7.197037 6.515236 30.458875 -0.393034 40.985725 0.50437626E+03 0.12004485E+05 9.747991 7.077902 0.562478 2.183543 0.999690 28.556574 76.161980 0.690926 0.372465 -1.121829 0.020716 0.127762 -0.061072 0.143116 -0.019802 0.014976 0.093420 0.215598 0.104291 -0.170439 0.076074 0.094364 12.422747 6.371249 -1.640554 -3.980202 10.980607 5.367932 19.916386 0.000003 618 N 7.119768 8.872274 30.549888 -0.391787 41.728753 0.51056676E+03 0.12177593E+05 9.871305 7.108189 0.608796 2.196340 0.999726 28.632903 76.214281 0.691991 0.371105 -1.123902 0.022000 -0.129568 -0.075675 0.151653 0.036242 0.020636 -0.114657 0.187649 0.058909 -0.178794 0.087894 0.090900 12.778065 6.310265 1.774133 -3.559600 12.933015 -7.293565 19.090915 0.000003 619 N 12.594814 15.046898 20.444304 -0.164078 33.240165 0.48773441E+03 0.11672575E+05 8.832662 7.285419 -0.281194 1.956282 0.996852 27.281006 76.350146 0.627142 0.408091 -1.081363 0.050240 0.021650 0.091511 0.106616 -0.013997 -0.035266 -0.027038 0.016294 -0.069156 -0.058006 0.018417 0.039589 9.847666 11.202075 -1.332323 1.153715 5.971138 0.835209 12.369786 0.000001 620 N 12.426479 19.322266 29.056915 -0.159693 35.400592 0.46045214E+03 0.10832943E+05 9.151570 7.009152 -0.066690 2.026602 0.998302 26.714496 73.478275 0.650678 0.400108 -1.089652 0.052858 -0.045988 -0.086052 0.110968 0.025090 0.036711 -0.015725 -0.013994 -0.057881 -0.057148 0.018414 0.038734 11.057827 12.792441 -0.351942 -0.527318 7.741892 4.579907 12.639149 -0.000001 621 N 6.765159 15.273065 25.860251 -0.183056 36.914209 0.52071271E+03 0.12649273E+05 9.480976 7.509595 -0.255142 1.953031 0.997638 27.856065 78.178530 0.620830 0.406131 -1.084211 -0.108866 0.037935 -0.020240 0.117050 0.008589 -0.002742 0.013139 -0.073282 0.104829 -0.055309 0.012892 0.042417 11.101741 14.458210 -3.464761 1.526064 7.886093 1.590995 10.960920 0.000002 622 N 0.084168 16.962503 24.878387 -0.387726 44.948889 0.56902209E+03 0.13988497E+05 10.486683 7.611200 0.407655 2.128071 0.999299 29.444256 80.388330 0.652613 0.381776 -1.112465 0.127537 -0.038050 0.026096 0.135626 0.048277 -0.029633 0.007008 -0.215821 0.242170 -0.162391 0.077791 0.084600 13.402381 9.173821 -0.699616 0.302627 10.821227 8.321646 20.212096 0.000003 623 N 2.134551 17.229543 26.111322 -0.363916 44.049569 0.53756829E+03 0.13091318E+05 10.465061 7.495225 0.221288 2.078917 0.998678 29.114139 80.361856 0.641785 0.391893 -1.099930 -0.065579 -0.056753 -0.091271 0.125905 -0.042889 -0.095246 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0.997884 27.174617 76.447363 0.619189 0.417438 -1.071931 0.014281 0.096063 -0.056018 0.112116 -0.004874 0.012975 0.040092 0.057964 0.037368 -0.059413 0.019297 0.040116 10.262714 5.439469 1.160211 -2.035773 12.883403 -2.187767 12.465270 0.000004 627 N 1.338406 20.848210 9.760362 -0.160550 36.592124 0.50596981E+03 0.12230955E+05 9.542748 7.494993 -0.328855 1.944233 0.995859 27.414208 77.321609 0.608585 0.416341 -1.075057 -0.039220 0.010029 0.098792 0.106764 0.002549 0.019736 -0.004330 -0.048094 -0.126823 -0.050723 0.005269 0.045454 11.509144 7.394462 0.866078 -4.242806 10.645340 -0.354143 16.487630 0.000005 628 N 13.004615 21.390465 16.315093 -0.390483 40.856574 0.49508124E+03 0.11750649E+05 9.749482 7.039441 0.549175 2.179701 0.999714 28.572340 76.567004 0.687527 0.375345 -1.117569 0.039033 0.000246 -0.141747 0.147023 0.004194 0.068993 -0.008334 0.007966 -0.472953 -0.176372 0.075036 0.101337 12.098602 5.432069 0.345930 -0.800424 22.709081 0.492222 8.154656 0.000008 629 N 13.499963 20.139736 14.375125 -0.393036 40.985566 0.50437390E+03 0.12004416E+05 9.747975 7.077891 0.562484 2.183547 0.999690 28.556479 76.161699 0.690926 0.372466 -1.121828 -0.020715 0.127762 0.061071 0.143115 0.019803 0.014977 -0.093420 0.215608 0.104286 -0.170443 0.076072 0.094370 12.422734 6.371243 1.640548 -3.980205 10.980562 -5.367913 19.916397 0.000013 630 N 13.577232 22.496774 14.284112 -0.391791 41.728582 0.51056487E+03 0.12177536E+05 9.871276 7.108174 0.608795 2.196340 0.999726 28.632860 76.214105 0.691992 0.371105 -1.123902 -0.021998 -0.129571 0.075674 0.151654 -0.036242 0.020638 0.114658 0.187661 0.058907 -0.178799 0.087895 0.090904 12.778019 6.310251 -1.774117 -3.559591 12.932926 7.293508 19.090881 0.000011 631 N 8.102186 1.422398 24.389696 -0.164096 33.240754 0.48774406E+03 0.11672865E+05 8.832753 7.285479 -0.281158 1.956287 0.996852 27.281360 76.351363 0.627141 0.408090 -1.081364 -0.050243 0.021648 -0.091516 0.106622 0.013997 -0.035263 0.027036 0.016299 -0.069137 -0.058000 0.018413 0.039587 9.847786 11.202205 1.332331 1.153759 5.971185 -0.835230 12.369967 0.000003 632 N 8.270521 5.697766 15.777085 -0.159690 35.400515 0.46045064E+03 0.10832902E+05 9.151572 7.009149 -0.066702 2.026600 0.998302 26.714438 73.478149 0.650677 0.400109 -1.089652 -0.052858 -0.045986 0.086051 0.110967 -0.025090 0.036712 0.015727 -0.013998 -0.057882 -0.057150 0.018416 0.038734 11.057840 12.792425 0.351947 -0.527323 7.741909 -4.579931 12.639187 -0.000000 633 N 0.133841 1.648564 18.973749 -0.183057 36.914216 0.52071250E+03 0.12649269E+05 9.480989 7.509602 -0.255135 1.953034 0.997638 27.856045 78.178531 0.620828 0.406132 -1.084210 0.108869 0.037931 0.020238 0.117051 -0.008590 -0.002741 -0.013141 -0.073282 0.104826 -0.055309 0.012891 0.042418 11.101769 14.458272 3.464766 1.526109 7.886100 -1.590984 10.960936 0.000003 634 N 6.814832 3.338002 19.955613 -0.387732 44.949941 0.56903559E+03 0.13988927E+05 10.486888 7.611320 0.407623 2.128058 0.999299 29.444507 80.389590 0.652603 0.381779 -1.112462 -0.127539 -0.038050 -0.026105 0.135630 -0.048275 -0.029639 -0.007011 -0.215819 0.242167 -0.162391 0.077790 0.084601 13.402685 9.174016 0.699660 0.302591 10.821466 -8.321872 20.212571 0.000006 635 N 4.764449 3.605043 18.722678 -0.363906 44.049226 0.53756249E+03 0.13091149E+05 10.465048 7.495210 0.221268 2.078916 0.998678 29.113889 80.361240 0.641782 0.391895 -1.099928 0.065577 -0.056753 0.091264 0.125898 0.042887 -0.095244 0.089332 -0.046751 -0.170600 -0.169288 0.065439 0.103849 13.536931 19.729852 6.196304 -3.950326 10.672957 -4.398152 10.207983 0.000001 636 N 4.764449 2.359763 20.735725 -0.381125 44.024095 0.54967774E+03 0.13436944E+05 10.403372 7.538670 0.399447 2.132941 0.998930 29.219239 80.334405 0.646251 0.387715 -1.104854 0.068926 0.070188 -0.089458 0.132966 -0.064495 0.074894 0.095076 0.001792 -0.096190 -0.161177 0.070773 0.090405 13.348972 19.447272 -0.361547 7.516032 7.195072 -2.272339 13.404572 0.000007 637 N 1.188008 14.640888 39.982961 -0.153514 34.902827 0.50350583E+03 0.12142189E+05 9.196184 7.452144 -0.294374 1.953149 0.996941 27.302395 76.617455 0.614079 0.413608 -1.078101 -0.016765 0.094036 -0.051371 0.108456 0.011859 -0.007788 0.037898 0.041604 0.069313 -0.054694 0.012280 0.042415 10.549112 5.882712 -1.101586 1.367838 14.398249 -2.216725 11.366374 -0.000001 638 N 1.399117 24.284309 40.117463 -0.154278 33.725914 0.46305348E+03 0.10972917E+05 9.016489 7.179529 -0.334126 1.938852 0.997884 27.174667 76.447504 0.619189 0.417438 -1.071932 -0.014288 -0.096063 -0.056014 0.112116 -0.004875 -0.012975 -0.040091 0.057960 0.037377 -0.059411 0.019295 0.040116 10.262732 5.439477 1.160216 2.035776 12.883407 2.187806 12.465311 -0.000001 639 N 12.459594 20.025290 32.177362 -0.160537 36.591883 0.50596542E+03 0.12230827E+05 9.542731 7.494975 -0.328881 1.944228 0.995859 27.414064 77.321225 0.608584 0.416343 -1.075055 0.039222 -0.010029 0.098788 0.106761 0.002549 -0.019738 0.004330 -0.048096 -0.126829 -0.050726 0.005270 0.045456 11.509119 7.394447 0.866090 4.242794 10.645362 0.354158 16.487548 -0.000001 640 N 0.793385 19.483035 38.732093 -0.390481 40.856642 0.49508234E+03 0.11750679E+05 9.749475 7.039437 0.549176 2.179699 0.999714 28.572435 76.567228 0.687529 0.375344 -1.117570 -0.039033 -0.000246 -0.141749 0.147025 0.004193 -0.068992 0.008334 0.007963 -0.472942 -0.176369 0.075035 0.101333 12.098583 5.432065 0.345926 0.800424 22.709032 -0.492223 8.154653 -0.000001 641 N 0.298037 20.733764 36.792125 -0.393029 40.985639 0.50437459E+03 0.12004438E+05 9.747989 7.077897 0.562483 2.183547 0.999690 28.556489 76.161764 0.690925 0.372466 -1.121828 0.020716 -0.127762 0.061068 0.143114 0.019802 -0.014976 0.093417 0.215598 0.104298 -0.170437 0.076074 0.094364 12.422757 6.371251 1.640549 3.980217 10.980572 5.367917 19.916448 -0.000005 642 N 0.220768 18.376726 36.701112 -0.391784 41.728816 0.51056728E+03 0.12177611E+05 9.871323 7.108198 0.608790 2.196339 0.999726 28.632900 76.214336 0.691990 0.371105 -1.123901 0.022001 0.129570 0.075671 0.151653 -0.036242 -0.020635 -0.114655 0.187651 0.058919 -0.178794 0.087894 0.090899 12.778099 6.310282 -1.774135 3.559621 12.933004 -7.293576 19.091011 -0.000006 643 N 5.695814 12.202102 1.972696 -0.164076 33.240108 0.48773364E+03 0.11672550E+05 8.832650 7.285413 -0.281198 1.956281 0.996852 27.280973 76.350013 0.627142 0.408091 -1.081363 0.050240 -0.021652 -0.091510 0.106616 0.013997 0.035267 -0.027038 0.016295 -0.069157 -0.058007 0.018417 0.039590 9.847649 11.202058 1.332323 -1.153710 5.971136 0.835204 12.369754 -0.000003 644 N 5.527479 7.926734 38.194085 -0.159691 35.400572 0.46045175E+03 0.10832933E+05 9.151573 7.009153 -0.066698 2.026600 0.998302 26.714483 73.478273 0.650678 0.400109 -1.089652 0.052859 0.045989 0.086050 0.110967 -0.025091 -0.036711 -0.015726 -0.013995 -0.057877 -0.057148 0.018414 0.038734 11.057829 12.792451 0.351939 0.527313 7.741891 4.579905 12.639145 -0.000001 645 N 13.664159 11.975936 41.390749 -0.183053 36.914058 0.52071021E+03 0.12649194E+05 9.480944 7.509573 -0.255139 1.953033 0.997638 27.855989 78.178202 0.620831 0.406131 -1.084212 -0.108866 -0.037935 0.020240 0.117049 -0.008590 0.002742 0.013140 -0.073283 0.104831 -0.055310 0.012892 0.042418 11.101700 14.458147 3.464750 -1.526052 7.886072 1.590992 10.960883 -0.000003 646 N 6.983168 10.286497 42.372613 -0.387722 44.948722 0.56901978E+03 0.13988424E+05 10.486653 7.611181 0.407658 2.128073 0.999299 29.444210 80.388123 0.652614 0.381776 -1.112466 0.127536 0.038048 -0.026095 0.135624 -0.048276 0.029633 0.007008 -0.215819 0.242169 -0.162390 0.077790 0.084600 13.402337 9.173791 0.699615 -0.302622 10.821195 8.321616 20.212025 -0.000007 647 N 9.033551 10.019457 41.139678 -0.363914 44.049541 0.53756777E+03 0.13091301E+05 10.465057 7.495222 0.221284 2.078916 0.998678 29.114125 80.361802 0.641785 0.391893 -1.099930 -0.065577 0.056751 0.091271 0.125903 0.042888 0.095245 -0.089331 -0.046746 -0.170607 -0.169290 0.065442 0.103848 13.536927 19.729842 6.196302 3.950321 10.672960 4.398146 10.207979 -0.000004 648 N 9.033551 11.264737 43.152725 -0.381104 44.022671 0.54965866E+03 0.13436349E+05 10.403129 7.538526 0.399465 2.132955 0.998930 29.218749 80.332435 0.646259 0.387714 -1.104856 -0.068925 -0.070188 -0.089446 0.132957 -0.064498 -0.074891 -0.095074 0.001786 -0.096174 -0.161174 0.070768 0.090406 13.348606 19.446664 -0.361561 -7.515802 7.194915 2.272287 13.404240 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000212 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= 1173487 The rms potential error without charges in kcal/mol is= 8.06449 The rms potential error with partial charges in kcal/mol is= 1.83851 The RRMSE value at monopole order= 0.22798 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.83331 The RRMSE value at monopole order with cloud penetration is= 0.22733 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69769 The RRMSE value at dipole order= 0.08651 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68261 The RRMSE value at dipole order with cloud penetration= 0.08464 ****************************************************** 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.