648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.724700 0.000000 0.000000 }, { 0.000000 27.787000 0.000000 }, { 0.000000 0.000000 45.881000 }] Zn 11.642526 20.716320 37.323735 0.463463 Zn 1.980749 26.328183 26.369646 0.447085 Zn 1.942594 13.129913 27.087684 0.457129 Zn 2.082174 20.964180 14.383235 0.463449 Zn 11.743951 15.352317 3.429146 0.447075 Zn 11.782106 0.763587 4.147184 0.457123 Zn 4.780176 7.070680 31.497765 0.463448 Zn 8.843099 1.458818 42.451854 0.447070 Zn 8.804944 14.657087 41.733816 0.457119 Zn 8.944524 6.822820 8.557265 0.463460 Zn 4.881601 12.434683 19.511354 0.447082 Zn 4.919756 27.023413 18.793316 0.457125 Zn 2.082174 7.070680 8.557265 0.463460 Zn 11.743951 1.458818 19.511354 0.447079 Zn 11.782106 14.657087 18.793316 0.457125 Zn 11.642526 6.822820 31.497765 0.463448 Zn 1.980749 12.434683 42.451854 0.447070 Zn 1.942594 27.023413 41.733816 0.457120 Zn 8.944524 20.716320 14.383235 0.463449 Zn 4.881601 26.328183 3.429146 0.447075 Zn 4.919756 13.129913 4.147184 0.457123 Zn 4.780176 20.964180 37.323735 0.463463 Zn 8.843099 15.352317 26.369646 0.447085 Zn 8.804944 0.763587 27.087684 0.457129 H 13.042582 22.396322 35.259548 0.096155 H 0.105680 22.201813 33.071025 0.133559 H 13.511967 18.172698 33.451837 0.133346 H 12.693975 18.483912 35.599068 0.101891 H 0.631336 23.560597 30.322753 0.136677 H 0.986806 25.450113 29.051849 0.093500 H 1.869304 23.304957 25.881472 0.096869 H 1.480895 21.340416 27.028497 0.133226 H 1.206401 18.094894 27.225785 0.130319 H 1.519324 15.999755 26.280637 0.091174 H 1.147385 14.254731 29.785945 0.097781 H 0.763093 16.288739 30.822856 0.133472 H 11.108772 19.134128 39.760475 0.095314 H 12.230080 18.122681 41.540657 0.130687 H 2.009296 18.995193 39.714594 0.125487 H 0.798778 20.059435 38.049113 0.083363 H 12.235570 17.161251 44.623861 0.137728 H 1.858324 15.441236 0.229405 0.127852 H 4.747374 15.863598 44.463277 0.128011 H 4.478370 16.861152 40.558804 0.128216 H 0.684863 14.860488 2.105938 0.083290 H 11.143084 16.524929 0.697391 0.087075 H 6.910386 15.077226 44.073289 0.093813 H 6.642755 16.066443 40.255989 0.093517 H 0.682118 19.284178 12.319049 0.096159 H 13.619020 19.478687 10.130525 0.133557 H 0.212733 23.507802 10.511337 0.133342 H 1.030725 23.196588 12.658568 0.101900 H 13.093364 18.119903 7.382253 0.136704 H 12.737894 16.230387 6.111349 0.093518 H 11.855396 18.375543 2.940972 0.096857 H 12.243805 20.340084 4.087997 0.133212 H 12.518299 23.585606 4.285285 0.130305 H 12.205376 25.680745 3.340137 0.091165 H 12.577315 27.425769 6.845445 0.097792 H 12.961607 25.391761 7.882356 0.133491 H 2.615928 22.546372 16.819975 0.095312 H 1.494620 23.557819 18.600157 0.130693 H 11.715404 22.685307 16.774094 0.125487 H 12.925922 21.621065 15.108613 0.083346 H 1.489130 24.519249 21.683361 0.137713 H 11.866376 26.239264 23.169905 0.127847 H 8.977326 25.816902 21.522777 0.128010 H 9.246330 24.819348 17.618304 0.128206 H 13.039837 26.820012 25.046438 0.083289 H 2.581616 25.155571 23.637891 0.087075 H 6.814314 26.603274 21.132789 0.093812 H 7.081945 25.614057 17.315489 0.093499 H 6.180232 5.390678 33.561951 0.096158 H 6.968030 5.585187 35.750475 0.133554 H 6.649617 9.614302 35.369663 0.133340 H 5.831625 9.303088 33.222432 0.101891 H 7.493686 4.226403 38.498747 0.136709 H 7.849156 2.336887 39.769651 0.093522 H 8.731654 4.482043 42.940028 0.096862 H 8.343245 6.446584 41.793003 0.133223 H 8.068751 9.692106 41.595715 0.130312 H 8.381674 11.787245 42.540863 0.091164 H 8.009735 13.532269 39.035555 0.097796 H 7.625443 11.498261 37.998644 0.133502 H 4.246422 8.652872 29.061025 0.095314 H 5.367730 9.664319 27.280843 0.130697 H 8.871646 8.791807 29.106906 0.125487 H 7.661128 7.727565 30.772387 0.083349 H 5.373220 10.625749 24.197639 0.137722 H 8.720674 12.345764 22.711095 0.127850 H 11.609724 11.923402 24.358223 0.128010 H 11.340720 10.925848 28.262696 0.128210 H 7.547213 12.926512 20.834562 0.083288 H 4.280734 11.262071 22.243109 0.087075 H 0.048036 12.709774 24.748211 0.093815 H 13.505105 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4.279198 35.369663 0.133340 H 12.693975 4.590412 33.222432 0.101891 H 0.631336 9.667097 38.498747 0.136709 H 0.986806 11.556613 39.769651 0.093521 H 1.869304 9.411457 42.940028 0.096862 H 1.480895 7.446916 41.793003 0.133224 H 1.206401 4.201394 41.595715 0.130312 H 1.519324 2.106255 42.540863 0.091164 H 1.147385 0.361231 39.035555 0.097796 H 0.763093 2.395239 37.998644 0.133502 H 11.108772 5.240628 29.061025 0.095314 H 12.230080 4.229181 27.280843 0.130697 H 2.009296 5.101693 29.106906 0.125487 H 0.798778 6.165935 30.772387 0.083349 H 12.235570 3.267751 24.197639 0.137722 H 1.858324 1.547736 22.711095 0.127850 H 4.747374 1.970098 24.358223 0.128011 H 4.478370 2.967652 28.262696 0.128210 H 0.684863 0.966988 20.834562 0.083287 H 11.143084 2.631429 22.243109 0.087074 H 6.910386 1.183726 24.748211 0.093815 H 6.642755 2.172943 28.565511 0.093503 H 7.544468 22.396322 12.319049 0.096159 H 6.756670 22.201813 10.130525 0.133557 H 7.075083 18.172698 10.511337 0.133342 H 7.893075 18.483912 12.658568 0.101899 H 6.231014 23.560597 7.382253 0.136704 H 5.875544 25.450113 6.111349 0.093518 H 4.993046 23.304957 2.940972 0.096856 H 5.381455 21.340416 4.087997 0.133212 H 5.655949 18.094894 4.285285 0.130306 H 5.343026 15.999755 3.340137 0.091165 H 5.714965 14.254731 6.845445 0.097792 H 6.099257 16.288739 7.882356 0.133492 H 9.478278 19.134128 16.819975 0.095312 H 8.356970 18.122681 18.600157 0.130693 H 4.853054 18.995193 16.774094 0.125486 H 6.063572 20.059435 15.108613 0.083346 H 8.351480 17.161251 21.683361 0.137713 H 5.004026 15.441236 23.169905 0.127847 H 2.114976 15.863598 21.522777 0.128010 H 2.383980 16.861152 17.618304 0.128206 H 6.177487 14.860488 25.046438 0.083289 H 9.443966 16.524929 23.637891 0.087074 H 13.676664 15.077226 21.132789 0.093812 H 0.219595 16.066443 17.315489 0.093499 H 6.180232 19.284178 35.259548 0.096155 H 6.968030 19.478687 33.071025 0.133560 H 6.649617 23.507802 33.451837 0.133346 H 5.831625 23.196588 35.599068 0.101890 H 7.493686 18.119903 30.322753 0.136677 H 7.849156 16.230387 29.051849 0.093500 H 8.731654 18.375543 25.881472 0.096869 H 8.343245 20.340084 27.028497 0.133225 H 8.068751 23.585606 27.225785 0.130318 H 8.381674 25.680745 26.280637 0.091174 H 8.009735 27.425769 29.785945 0.097782 H 7.625443 25.391761 30.822856 0.133472 H 4.246422 22.546372 39.760475 0.095314 H 5.367730 23.557819 41.540657 0.130687 H 8.871646 22.685307 39.714594 0.125487 H 7.661128 21.621065 38.049113 0.083363 H 5.373220 24.519249 44.623861 0.137728 H 8.720674 26.239264 0.229405 0.127852 H 11.609724 25.816902 44.463277 0.128011 H 11.340720 24.819348 40.558804 0.128216 H 7.547213 26.820012 2.105938 0.083290 H 4.280734 25.155571 0.697391 0.087075 H 0.048036 26.603274 44.073289 0.093813 H 13.505105 25.614057 40.255989 0.093517 C 13.112578 21.532146 34.871854 0.103563 C 13.590198 21.426556 33.570210 -0.145519 C -0.019215 20.170583 33.022850 0.051688 C 13.395307 19.050767 33.796403 -0.148987 C 12.914943 19.245276 35.074648 0.097305 C 0.370567 20.003861 31.591363 0.376869 C 0.839952 21.009751 29.617103 0.370535 C 0.822110 18.733995 29.767593 0.378506 C 1.040332 22.229600 28.816480 0.058679 C 0.883871 23.482794 29.408345 -0.146506 C 1.102093 24.599831 28.644426 0.101027 C 1.608535 23.352195 26.793128 0.084692 C 1.391685 22.174026 27.472625 -0.154047 C 0.970336 17.430785 29.137188 0.051670 C 1.189931 17.319637 27.772687 -0.147229 C 1.386195 16.063665 27.221197 0.098536 C 1.161110 15.043882 29.262902 0.097433 C 0.937397 16.255395 29.886883 -0.142965 C 12.058521 19.123013 39.763227 0.094105 C 12.720052 18.506142 40.823079 -0.139601 C 0.377429 18.456125 40.811149 0.062701 C 1.060919 19.025759 39.755887 -0.136140 C 0.326648 19.648188 38.764857 0.092166 C 1.091114 17.800352 41.928811 0.374395 C 1.071899 16.836143 43.962715 0.370535 C 2.972770 16.861152 42.750998 0.366117 C 0.334883 16.416560 45.189115 0.068120 C 12.704955 16.708323 45.314828 -0.148793 C 0.947004 15.694098 0.311991 -0.148624 C 4.390532 16.424896 42.536275 0.062739 C 5.120686 15.902500 43.591538 -0.138781 C 4.960107 16.494363 41.292900 -0.133690 C 0.240182 15.346760 1.421393 0.088320 C 12.064011 16.316526 0.598288 0.079689 C 6.406690 15.438457 43.352957 0.086994 C 6.248856 16.016427 41.118552 0.091479 C 0.612122 20.148354 11.931354 0.103568 C 0.134502 20.253944 10.629710 -0.145526 C 0.019215 21.509917 10.082350 0.051665 C 0.329393 22.629733 10.855903 -0.148991 C 0.809757 22.435224 12.134148 0.097323 C 13.354133 21.676639 8.650863 0.376882 C 12.884748 20.670749 6.676603 0.370520 C 12.902590 22.946505 6.827093 0.378494 C 12.684368 19.450900 5.875980 0.058694 C 12.840829 18.197706 6.467845 -0.146499 C 12.622607 17.080669 5.703926 0.101018 C 12.116165 18.328305 3.852628 0.084681 C 12.333015 19.506474 4.532125 -0.154051 C 12.754364 24.249715 6.196688 0.051682 C 12.534769 24.360863 4.832187 -0.147237 C 12.338505 25.616835 4.280697 0.098520 C 12.563590 26.636618 6.322402 0.097432 C 12.787303 25.425105 6.946383 -0.142953 C 1.666179 22.557487 16.822727 0.094099 C 1.004648 23.174358 17.882579 -0.139595 C 13.347271 23.224375 17.870649 0.062718 C 12.663781 22.654741 16.815386 -0.136151 C 13.398052 22.032312 15.824357 0.092143 C 12.633586 23.880148 18.988311 0.374379 C 12.652801 24.844357 21.022215 0.370536 C 10.751930 24.819348 19.810498 0.366112 C 13.389817 25.263940 22.248615 0.068109 C 1.019745 24.972177 22.374328 -0.148800 C 12.777696 25.986402 23.252491 -0.148633 C 9.334168 25.255604 19.595775 0.062740 C 8.604014 25.778000 20.651038 -0.138775 C 8.764593 25.186137 18.352400 -0.133707 C 13.484518 26.333740 24.361893 0.088317 C 1.660689 25.363974 23.538788 0.079687 C 7.318010 26.242043 20.412457 0.086998 C 7.475844 25.664073 18.178052 0.091455 C 6.250228 6.254854 33.949646 0.103569 C 6.727848 6.360444 35.251290 -0.145525 C 6.843135 7.616417 35.798650 0.051660 C 6.532957 8.736233 35.025097 -0.148995 C 6.052593 8.541724 33.746852 0.097327 C 7.232917 7.783139 37.230137 0.376884 C 7.702302 6.777249 39.204397 0.370520 C 7.684460 9.053005 39.053907 0.378495 C 7.902682 5.557400 40.005020 0.058697 C 7.746221 4.304206 39.413155 -0.146496 C 7.964443 3.187169 40.177074 0.101020 C 8.470885 4.434805 42.028372 0.084679 C 8.254035 5.612974 41.348875 -0.154052 C 7.832686 10.356215 39.684312 0.051683 C 8.052281 10.467363 41.048813 -0.147243 C 8.248545 11.723335 41.600303 0.098516 C 8.023460 12.743118 39.558598 0.097436 C 7.799747 11.531605 38.934617 -0.142950 C 5.196171 8.663987 29.058273 0.094099 C 5.857702 9.280858 27.998421 -0.139598 C 7.239779 9.330875 28.010351 0.062717 C 7.923269 8.761241 29.065613 -0.136148 C 7.188998 8.138812 30.056643 0.092146 C 7.953464 9.986648 26.892689 0.374386 C 7.934249 10.950857 24.858785 0.370535 C 9.835120 10.925848 26.070502 0.366117 C 7.197233 11.370440 23.632385 0.068117 C 5.842605 11.078677 23.506672 -0.148799 C 7.809354 12.092902 22.628509 -0.148631 C 11.252882 11.362104 26.285225 0.062744 C 11.983036 11.884500 25.229962 -0.138771 C 11.822457 11.292637 27.528600 -0.133698 C 7.102532 12.440240 21.519107 0.088316 C 5.201661 11.470474 22.342212 0.079686 C 13.269040 12.348543 25.468543 0.087006 C 13.111206 11.770573 27.702948 0.091466 C 7.474472 7.638646 11.009146 0.103562 C 6.996852 7.533056 12.310790 -0.145519 C 6.881565 6.277083 12.858150 0.051692 C 7.191743 5.157267 12.084597 -0.148985 C 7.672107 5.351776 10.806352 0.097308 C 6.491783 6.110361 14.289637 0.376865 C 6.022398 7.116251 16.263897 0.370535 C 6.040240 4.840495 16.113407 0.378507 C 5.822018 8.336100 17.064520 0.058678 C 5.978479 9.589294 16.472655 -0.146508 C 5.760257 10.706331 17.236574 0.101023 C 5.253815 9.458695 19.087872 0.084696 C 5.470665 8.280526 18.408375 -0.154045 C 5.892014 3.537285 16.743812 0.051666 C 5.672419 3.426137 18.108313 -0.147228 C 5.476155 2.170165 18.659803 0.098536 C 5.701240 1.150382 16.618098 0.097431 C 5.924953 2.361895 15.994117 -0.142965 C 8.528529 5.229513 6.117773 0.094104 C 7.866998 4.612642 5.057921 -0.139602 C 6.484921 4.562625 5.069851 0.062710 C 5.801431 5.132259 6.125113 -0.136139 C 6.535702 5.754688 7.116143 0.092165 C 5.771236 3.906852 3.952189 0.374386 C 5.790451 2.942643 1.918285 0.370535 C 3.889580 2.967652 3.130002 0.366111 C 6.527467 2.523060 0.691885 0.068115 C 7.882095 2.814823 0.566172 -0.148794 C 5.915346 1.800598 45.569009 -0.148626 C 2.471818 2.531396 3.344725 0.062739 C 1.741664 2.009000 2.289462 -0.138782 C 1.902243 2.600863 4.588100 -0.133695 C 6.622168 1.453260 44.459607 0.088322 C 8.523039 2.423026 45.282712 0.079691 C 0.455660 1.544957 2.528043 0.086998 C 0.613494 2.122927 4.762448 0.091474 C 0.612122 6.254854 11.009146 0.103562 C 0.134502 6.360444 12.310790 -0.145519 C 0.019215 7.616417 12.858150 0.051692 C 0.329393 8.736233 12.084597 -0.148984 C 0.809757 8.541724 10.806352 0.097308 C 13.354133 7.783139 14.289637 0.376866 C 12.884748 6.777249 16.263897 0.370535 C 12.902590 9.053005 16.113407 0.378508 C 12.684368 5.557400 17.064520 0.058678 C 12.840829 4.304206 16.472655 -0.146507 C 12.622607 3.187169 17.236574 0.101023 C 12.116165 4.434805 19.087872 0.084695 C 12.333015 5.612974 18.408375 -0.154044 C 12.754364 10.356215 16.743812 0.051666 C 12.534769 10.467363 18.108313 -0.147227 C 12.338505 11.723335 18.659803 0.098537 C 12.563590 12.743118 16.618098 0.097431 C 12.787303 11.531605 15.994117 -0.142965 C 1.666179 8.663987 6.117773 0.094105 C 1.004648 9.280858 5.057921 -0.139602 C 13.347271 9.330875 5.069851 0.062710 C 12.663781 8.761241 6.125113 -0.136139 C 13.398052 8.138812 7.116143 0.092165 C 12.633586 9.986648 3.952189 0.374386 C 12.652801 10.950857 1.918285 0.370535 C 10.751930 10.925848 3.130002 0.366112 C 13.389817 11.370440 0.691885 0.068116 C 1.019745 11.078677 0.566172 -0.148794 C 12.777696 12.092902 45.569009 -0.148626 C 9.334168 11.362104 3.344725 0.062739 C 8.604014 11.884500 2.289462 -0.138782 C 8.764593 11.292637 4.588100 -0.133694 C 13.484518 12.440240 44.459607 0.088322 C 1.660689 11.470474 45.282712 0.079691 C 7.318010 12.348543 2.528043 0.086997 C 7.475844 11.770573 4.762448 0.091474 C 13.112578 7.638646 33.949646 0.103569 C 13.590198 7.533056 35.251290 -0.145525 C -0.019215 6.277083 35.798650 0.051660 C 13.395307 5.157267 35.025097 -0.148995 C 12.914943 5.351776 33.746852 0.097327 C 0.370567 6.110361 37.230137 0.376884 C 0.839952 7.116251 39.204397 0.370520 C 0.822110 4.840495 39.053907 0.378495 C 1.040332 8.336100 40.005020 0.058697 C 0.883871 9.589294 39.413155 -0.146496 C 1.102093 10.706331 40.177074 0.101020 C 1.608535 9.458695 42.028372 0.084679 C 1.391685 8.280526 41.348875 -0.154052 C 0.970336 3.537285 39.684312 0.051683 C 1.189931 3.426137 41.048813 -0.147243 C 1.386195 2.170165 41.600303 0.098516 C 1.161110 1.150382 39.558598 0.097436 C 0.937397 2.361895 38.934617 -0.142950 C 12.058521 5.229513 29.058273 0.094099 C 12.720052 4.612642 27.998421 -0.139598 C 0.377429 4.562625 28.010351 0.062717 C 1.060919 5.132259 29.065613 -0.136148 C 0.326648 5.754688 30.056643 0.092146 C 1.091114 3.906852 26.892689 0.374386 C 1.071899 2.942643 24.858785 0.370535 C 2.972770 2.967652 26.070502 0.366117 C 0.334883 2.523060 23.632385 0.068118 C 12.704955 2.814823 23.506672 -0.148799 C 0.947004 1.800598 22.628509 -0.148631 C 4.390532 2.531396 26.285225 0.062744 C 5.120686 2.009000 25.229962 -0.138771 C 4.960107 2.600863 27.528600 -0.133698 C 0.240182 1.453260 21.519107 0.088316 C 12.064011 2.423026 22.342212 0.079685 C 6.406690 1.544957 25.468543 0.087006 C 6.248856 2.122927 27.702948 0.091466 C 7.474472 21.532146 11.931354 0.103568 C 6.996852 21.426556 10.629710 -0.145526 C 6.881565 20.170583 10.082350 0.051665 C 7.191743 19.050767 10.855903 -0.148991 C 7.672107 19.245276 12.134148 0.097323 C 6.491783 20.003861 8.650863 0.376882 C 6.022398 21.009751 6.676603 0.370520 C 6.040240 18.733995 6.827093 0.378494 C 5.822018 22.229600 5.875980 0.058694 C 5.978479 23.482794 6.467845 -0.146499 C 5.760257 24.599831 5.703926 0.101018 C 5.253815 23.352195 3.852628 0.084682 C 5.470665 22.174026 4.532125 -0.154051 C 5.892014 17.430785 6.196688 0.051682 C 5.672419 17.319637 4.832187 -0.147237 C 5.476155 16.063665 4.280697 0.098520 C 5.701240 15.043882 6.322402 0.097431 C 5.924953 16.255395 6.946383 -0.142953 C 8.528529 19.123013 16.822727 0.094098 C 7.866998 18.506142 17.882579 -0.139595 C 6.484921 18.456125 17.870649 0.062718 C 5.801431 19.025759 16.815386 -0.136151 C 6.535702 19.648188 15.824357 0.092143 C 5.771236 17.800352 18.988311 0.374379 C 5.790451 16.836143 21.022215 0.370536 C 3.889580 16.861152 19.810498 0.366112 C 6.527467 16.416560 22.248615 0.068109 C 7.882095 16.708323 22.374328 -0.148801 C 5.915346 15.694098 23.252491 -0.148633 C 2.471818 16.424896 19.595775 0.062740 C 1.741664 15.902500 20.651038 -0.138775 C 1.902243 16.494363 18.352400 -0.133706 C 6.622168 15.346760 24.361893 0.088317 C 8.523039 16.316526 23.538788 0.079687 C 0.455660 15.438457 20.412457 0.086998 C 0.613494 16.016427 18.178052 0.091455 C 6.250228 20.148354 34.871854 0.103563 C 6.727848 20.253944 33.570210 -0.145519 C 6.843135 21.509917 33.022850 0.051688 C 6.532957 22.629733 33.796403 -0.148987 C 6.052593 22.435224 35.074648 0.097305 C 7.232917 21.676639 31.591363 0.376869 C 7.702302 20.670749 29.617103 0.370535 C 7.684460 22.946505 29.767593 0.378506 C 7.902682 19.450900 28.816480 0.058679 C 7.746221 18.197706 29.408345 -0.146506 C 7.964443 17.080669 28.644426 0.101027 C 8.470885 18.328305 26.793128 0.084692 C 8.254035 19.506474 27.472625 -0.154047 C 7.832686 24.249715 29.137188 0.051670 C 8.052281 24.360863 27.772687 -0.147229 C 8.248545 25.616835 27.221197 0.098536 C 8.023460 26.636618 29.262902 0.097433 C 7.799747 25.425105 29.886883 -0.142965 C 5.196171 22.557487 39.763227 0.094105 C 5.857702 23.174358 40.823079 -0.139601 C 7.239779 23.224375 40.811149 0.062701 C 7.923269 22.654741 39.755887 -0.136140 C 7.188998 22.032312 38.764857 0.092166 C 7.953464 23.880148 41.928811 0.374395 C 7.934249 24.844357 43.962715 0.370535 C 9.835120 24.819348 42.750998 0.366117 C 7.197233 25.263940 45.189115 0.068120 C 5.842605 24.972177 45.314828 -0.148793 C 7.809354 25.986402 0.311991 -0.148624 C 11.252882 25.255604 42.536275 0.062739 C 11.983036 25.778000 43.591538 -0.138780 C 11.822457 25.186137 41.292900 -0.133691 C 7.102532 26.333740 1.421393 0.088320 C 5.201661 25.363974 0.598288 0.079690 C 13.269040 26.242043 43.352957 0.086994 C 13.111206 25.664073 41.118552 0.091479 I 11.521886 23.214371 37.842649 -0.460964 I 9.483219 19.377264 37.010367 -0.466020 I 0.697215 0.390685 27.577693 -0.433706 I 4.498270 26.178966 26.003057 -0.468280 I 3.082430 11.837818 28.970181 -0.457745 I 3.055942 13.593678 24.836303 -0.454323 I 2.202814 18.466129 14.902149 -0.460938 I 4.241481 22.303236 14.069867 -0.465968 I 13.027485 13.502815 4.637193 -0.433552 I 9.226430 15.501534 3.062557 -0.468104 I 10.642270 2.055682 6.029681 -0.457718 I 10.668758 0.299822 1.895803 -0.454331 I 4.659536 4.572629 30.978851 -0.460968 I 2.620869 8.409736 31.811133 -0.465999 I 7.559565 27.396315 41.243807 -0.433536 I 11.360620 1.608034 42.818443 -0.468110 I 9.944780 15.949182 39.851319 -0.457747 I 9.918292 14.193322 43.985197 -0.454299 I 9.065164 9.320871 8.038351 -0.460956 I 11.103831 5.483764 8.870633 -0.465969 I 6.165135 14.284185 18.303307 -0.433644 I 2.364080 12.285466 19.877943 -0.468232 I 3.779920 25.731318 16.910819 -0.457745 I 3.806408 27.487178 21.044697 -0.454326 I 2.202814 4.572629 8.038351 -0.460956 I 4.241481 8.409736 8.870633 -0.465969 I 13.027485 27.396315 18.303307 -0.433635 I 9.226430 1.608034 19.877943 -0.468216 I 10.642270 15.949182 16.910819 -0.457744 I 10.668758 14.193322 21.044697 -0.454324 I 11.521886 9.320871 30.978851 -0.460968 I 9.483219 5.483764 31.811133 -0.466001 I 0.697215 14.284185 41.243807 -0.433534 I 4.498270 12.285466 42.818443 -0.468108 I 3.082430 25.731318 39.851319 -0.457747 I 3.055942 27.487178 43.985197 -0.454299 I 9.065164 23.214371 14.902149 -0.460938 I 11.103831 19.377264 14.069867 -0.465963 I 6.165135 0.390685 4.637193 -0.433550 I 2.364080 26.178966 3.062557 -0.468106 I 3.779920 11.837818 6.029681 -0.457718 I 3.806408 13.593678 1.895803 -0.454331 I 4.659536 18.466129 37.842649 -0.460964 I 2.620869 22.303236 37.010367 -0.466021 I 7.559565 13.502815 27.577693 -0.433708 I 11.360620 15.501534 26.003057 -0.468283 I 9.944780 2.055682 28.970181 -0.457745 I 9.918292 0.299822 24.836303 -0.454323 N 12.747501 20.467904 35.602738 -0.162775 N 0.540753 21.154243 30.902230 -0.391945 N 0.995041 19.823246 28.992204 -0.398850 N 0.489972 18.784012 31.085754 -0.386586 N 1.468543 24.563708 27.357464 -0.159230 N 1.395802 14.935513 27.947494 -0.151152 N 12.717307 19.700983 38.748799 -0.167313 N 0.385664 17.483580 43.026743 -0.383032 N 2.364766 16.499921 43.900776 -0.386553 N 2.401823 17.530818 41.739781 -0.366956 N 12.673388 15.660753 1.595741 -0.169046 N 6.957050 15.491253 42.126558 -0.172647 N 0.977199 21.212596 12.662238 -0.162744 N 13.183947 20.526257 7.961730 -0.391932 N 12.729659 21.857254 6.051704 -0.398868 N 13.234728 22.896488 8.145254 -0.386577 N 12.256157 17.116792 4.416964 -0.159250 N 12.328898 26.744988 5.006994 -0.151165 N 1.007393 21.979517 15.808299 -0.167340 N 13.339036 24.196920 20.086243 -0.383042 N 11.359934 25.180579 20.960276 -0.386552 N 11.322878 24.149682 18.799281 -0.366984 N 1.051312 26.019747 24.536241 -0.169045 N 6.767650 26.189248 19.186058 -0.172657 N 5.885151 7.319096 33.218762 -0.162742 N 7.403103 6.632757 37.919270 -0.391930 N 7.857391 7.963754 39.829296 -0.398872 N 7.352322 9.002988 37.735746 -0.386573 N 8.330893 3.223292 41.464036 -0.159249 N 8.258152 12.851487 40.874006 -0.151164 N 5.854957 8.086017 30.072701 -0.167335 N 7.248014 10.303420 25.794757 -0.383040 N 9.227116 11.287079 24.920724 -0.386549 N 9.264173 10.256182 27.081719 -0.366976 N 5.811038 12.126247 21.344759 -0.169050 N 0.094700 12.295747 26.694942 -0.172656 N 7.839549 6.574404 10.278262 -0.162775 N 6.321597 7.260743 14.978770 -0.391946 N 5.867309 5.929746 16.888796 -0.398843 N 6.372378 4.890512 14.795246 -0.386586 N 5.393807 10.670208 18.523536 -0.159229 N 5.466548 1.042013 17.933506 -0.151149 N 7.869743 5.807483 7.132201 -0.167316 N 6.476686 3.590080 2.854257 -0.383031 N 4.497584 2.606421 1.980224 -0.386546 N 4.460528 3.637318 4.141219 -0.366961 N 7.913662 1.767253 44.285259 -0.169042 N 13.630000 1.597752 3.754442 -0.172647 N 0.977199 7.319096 10.278262 -0.162775 N 13.183947 6.632757 14.978770 -0.391946 N 12.729659 7.963754 16.888796 -0.398843 N 13.234728 9.002988 14.795246 -0.386586 N 12.256157 3.223292 18.523536 -0.159229 N 12.328898 12.851487 17.933506 -0.151148 N 1.007393 8.086017 7.132201 -0.167316 N 13.339036 10.303420 2.854257 -0.383031 N 11.359934 11.287079 1.980224 -0.386546 N 11.322878 10.256182 4.141219 -0.366960 N 1.051312 12.126247 44.285259 -0.169042 N 6.767650 12.295747 3.754442 -0.172647 N 12.747501 6.574404 33.218762 -0.162742 N 0.540753 7.260743 37.919270 -0.391930 N 0.995041 5.929746 39.829296 -0.398872 N 0.489972 4.890512 37.735746 -0.386573 N 1.468543 10.670208 41.464036 -0.159249 N 1.395802 1.042013 40.874006 -0.151164 N 12.717307 5.807483 30.072701 -0.167335 N 0.385664 3.590080 25.794757 -0.383040 N 2.364766 2.606421 24.920724 -0.386549 N 2.401823 3.637318 27.081719 -0.366976 N 12.673388 1.767253 21.344759 -0.169051 N 6.957050 1.597752 26.694942 -0.172656 N 7.839549 20.467904 12.662238 -0.162744 N 6.321597 21.154243 7.961730 -0.391932 N 5.867309 19.823246 6.051704 -0.398868 N 6.372378 18.784012 8.145254 -0.386577 N 5.393807 24.563708 4.416964 -0.159250 N 5.466548 14.935513 5.006994 -0.151166 N 7.869743 19.700983 15.808299 -0.167340 N 6.476686 17.483580 20.086243 -0.383041 N 4.497584 16.499921 20.960276 -0.386551 N 4.460528 17.530818 18.799281 -0.366984 N 7.913662 15.660753 24.536241 -0.169045 N 13.630000 15.491253 19.186058 -0.172656 N 5.885151 21.212596 35.602738 -0.162775 N 7.403103 20.526257 30.902230 -0.391945 N 7.857391 21.857254 28.992204 -0.398850 N 7.352322 22.896488 31.085754 -0.386586 N 8.330893 17.116792 27.357464 -0.159230 N 8.258152 26.744988 27.947494 -0.151152 N 5.854957 21.979517 38.748799 -0.167313 N 7.248014 24.196920 43.026743 -0.383032 N 9.227116 25.180579 43.900776 -0.386553 N 9.264173 24.149682 41.739781 -0.366956 N 5.811038 26.019747 1.595741 -0.169046 N 0.094700 26.189248 42.126558 -0.172647 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 11.642526 20.716320 37.323735 0.463463 139.402031 0.32789448E+04 0.12068698E+06 21.941824 18.691524 0.306683 1.851905 0.998444 59.669697 178.248665 0.416479 0.399564 -1.138175 0.001874 0.009352 0.010933 0.014509 0.023747 -0.027618 -0.003945 0.011033 0.003594 -0.033181 -0.006819 0.040000 26.385456 24.931043 -3.101644 -0.867664 20.774936 -1.916093 33.450390 -0.000000 2 Zn 1.980749 26.328183 26.369646 0.447085 134.096754 0.33726736E+04 0.12507909E+06 21.458943 19.004399 0.325905 1.850419 0.998712 60.493367 181.699622 0.411273 0.401574 -1.136162 0.012559 0.012965 -0.007986 0.019738 0.007877 -0.013358 -0.013490 -0.012799 0.030007 -0.017944 -0.008260 0.026205 24.484463 22.322158 1.862745 2.833307 26.554696 -4.968643 24.576534 -0.000004 3 Zn 1.942594 13.129913 27.087684 0.457129 140.379978 0.32651191E+04 0.12014359E+06 22.134824 18.710197 0.308166 1.850630 0.998434 59.969499 179.569142 0.414014 0.402058 -1.135532 0.010035 -0.001316 -0.013209 0.016641 -0.002071 -0.014110 -0.012871 -0.013278 0.046644 -0.022429 -0.003520 0.025949 26.560225 32.375400 0.004354 -0.379900 26.961313 3.020009 20.343961 -0.000001 4 Zn 2.082174 20.964180 14.383235 0.463449 139.404028 0.32790031E+04 0.12068968E+06 21.942010 18.691670 0.306696 1.851905 0.998444 59.670271 178.250884 0.416478 0.399563 -1.138175 -0.001874 -0.009339 0.010958 0.014519 0.023762 0.027670 0.003923 0.011083 0.003624 -0.033235 -0.006813 0.040048 26.385704 24.931344 -3.101646 0.867732 20.775102 1.916103 33.450665 0.000000 5 Zn 11.743951 15.352317 3.429146 0.447075 134.099945 0.33727687E+04 0.12508346E+06 21.459290 19.004673 0.325891 1.850410 0.998712 60.494114 181.702299 0.411270 0.401574 -1.136162 -0.012554 -0.012953 -0.007984 0.019726 0.007865 0.013357 0.013481 -0.012771 0.030020 -0.017932 -0.008259 0.026191 24.484879 22.322506 1.862777 -2.833383 26.555325 4.968648 24.576806 0.000001 6 Zn 11.782106 0.763587 4.147184 0.457123 140.381535 0.32651612E+04 0.12014558E+06 22.135023 18.710350 0.308137 1.850620 0.998434 59.969823 179.570718 0.414012 0.402060 -1.135530 -0.010035 0.001313 -0.013215 0.016645 -0.002057 0.014116 0.012873 -0.013290 0.046674 -0.022432 -0.003532 0.025964 26.560469 32.375645 0.004342 0.379870 26.961638 -3.019979 20.344123 0.000002 7 Zn 4.780176 7.070680 31.497765 0.463448 139.403519 0.32789899E+04 0.12068908E+06 21.941969 18.691642 0.306695 1.851905 0.998444 59.670143 178.250479 0.416478 0.399564 -1.138175 0.001874 -0.009340 -0.010958 0.014519 -0.023759 0.027670 -0.003925 0.011083 0.003624 -0.033232 -0.006816 0.040048 26.385648 24.931284 3.101638 0.867712 20.775090 -1.916107 33.450571 -0.000002 8 Zn 8.843099 1.458818 42.451854 0.447070 134.100767 0.33727910E+04 0.12508448E+06 21.459372 19.004728 0.325893 1.850409 0.998712 60.494306 181.702977 0.411270 0.401574 -1.136162 0.012554 -0.012951 0.007985 0.019726 -0.007866 0.013357 -0.013482 -0.012771 0.030023 -0.017932 -0.008260 0.026193 24.484988 22.322608 -1.862784 -2.833405 26.555427 -4.968666 24.576928 0.000001 9 Zn 8.804944 14.657087 41.733816 0.457119 140.382296 0.32651854E+04 0.12014670E+06 22.135093 18.710412 0.308140 1.850619 0.998434 59.970041 179.571534 0.414011 0.402059 -1.135530 0.010032 0.001310 0.013222 0.016649 0.002052 0.014127 -0.012870 -0.013291 0.046684 -0.022437 -0.003533 0.025970 26.560535 32.375684 -0.004325 0.379868 26.961721 3.019944 20.344200 0.000001 10 Zn 8.944524 6.822820 8.557265 0.463460 139.402798 0.32789683E+04 0.12068807E+06 21.941909 18.691597 0.306679 1.851903 0.998444 59.669895 178.249484 0.416478 0.399564 -1.138174 -0.001872 0.009348 -0.010934 0.014507 -0.023751 -0.027621 0.003943 0.011040 0.003602 -0.033187 -0.006819 0.040006 26.385561 24.931145 3.101672 -0.867654 20.775036 1.916100 33.450501 0.000001 11 Zn 4.881601 12.434683 19.511354 0.447082 134.097932 0.33727086E+04 0.12508071E+06 21.459071 19.004498 0.325905 1.850417 0.998712 60.493657 181.700727 0.411272 0.401574 -1.136162 -0.012553 0.012967 0.007990 0.019738 -0.007877 -0.013364 0.013495 -0.012807 0.029990 -0.017950 -0.008261 0.026211 24.484621 22.322299 -1.862760 2.833350 26.554871 4.968652 24.576693 -0.000000 12 Zn 4.919756 27.023413 18.793316 0.457125 140.380020 0.32651215E+04 0.12014372E+06 22.134844 18.710219 0.308159 1.850628 0.998434 59.969498 179.569255 0.414014 0.402059 -1.135531 -0.010034 -0.001324 0.013207 0.016639 0.002077 -0.014108 0.012866 -0.013299 0.046638 -0.022436 -0.003508 0.025943 26.560234 32.375367 -0.004345 -0.379927 26.961341 -3.019991 20.343994 0.000002 13 Zn 2.082174 7.070680 8.557265 0.463460 139.402821 0.32789690E+04 0.12068810E+06 21.941911 18.691599 0.306679 1.851903 0.998444 59.669901 178.249505 0.416478 0.399564 -1.138174 -0.001872 -0.009348 -0.010934 0.014507 0.023751 -0.027622 -0.003943 0.011040 0.003603 -0.033187 -0.006819 0.040006 26.385563 24.931147 -3.101671 -0.867652 20.775038 -1.916103 33.450503 0.000001 14 Zn 11.743951 1.458818 19.511354 0.447079 134.098192 0.33727160E+04 0.12508105E+06 21.459105 19.004524 0.325901 1.850416 0.998712 60.493706 181.700938 0.411272 0.401574 -1.136162 -0.012555 -0.012966 0.007992 0.019739 0.007877 -0.013365 -0.013496 -0.012805 0.029988 -0.017950 -0.008261 0.026211 24.484662 22.322336 1.862763 2.833354 26.554910 -4.968669 24.576740 0.000000 15 Zn 11.782106 14.657087 18.793316 0.457125 140.379891 0.32651180E+04 0.12014356E+06 22.134835 18.710212 0.308159 1.850628 0.998434 59.969456 179.569111 0.414014 0.402059 -1.135531 -0.010035 0.001324 0.013207 0.016639 -0.002078 -0.014108 -0.012866 -0.013297 0.046638 -0.022435 -0.003508 0.025943 26.560226 32.375369 0.004347 -0.379926 26.961328 3.019989 20.343981 0.000002 16 Zn 11.642526 6.822820 31.497765 0.463448 139.403495 0.32789893E+04 0.12068906E+06 21.941969 18.691643 0.306694 1.851905 0.998444 59.670135 178.250465 0.416478 0.399564 -1.138174 0.001874 0.009340 -0.010957 0.014519 0.023759 0.027670 0.003925 0.011083 0.003625 -0.033232 -0.006816 0.040048 26.385648 24.931285 -3.101637 0.867714 20.775089 1.916103 33.450569 -0.000002 17 Zn 1.980749 12.434683 42.451854 0.447070 134.100744 0.33727913E+04 0.12508449E+06 21.459370 19.004729 0.325893 1.850409 0.998712 60.494306 181.702981 0.411270 0.401574 -1.136162 0.012554 0.012951 0.007985 0.019726 0.007866 0.013357 0.013482 -0.012771 0.030024 -0.017932 -0.008260 0.026192 24.484982 22.322608 1.862780 -2.833405 26.555421 4.968651 24.576916 0.000001 18 Zn 1.942594 27.023413 41.733816 0.457120 140.382285 0.32651848E+04 0.12014667E+06 22.135091 18.710410 0.308140 1.850619 0.998434 59.970038 179.571520 0.414011 0.402059 -1.135530 0.010032 -0.001310 0.013222 0.016649 -0.002052 0.014127 0.012870 -0.013291 0.046684 -0.022437 -0.003533 0.025970 26.560534 32.375686 0.004325 0.379867 26.961715 -3.019943 20.344200 0.000001 19 Zn 8.944524 20.716320 14.383235 0.463449 139.404000 0.32790023E+04 0.12068964E+06 21.942006 18.691667 0.306696 1.851905 0.998444 59.670264 178.250847 0.416478 0.399563 -1.138175 -0.001874 0.009339 0.010958 0.014520 -0.023763 0.027670 -0.003923 0.011083 0.003622 -0.033236 -0.006813 0.040049 26.385700 24.931339 3.101645 0.867728 20.775099 -1.916112 33.450662 0.000001 20 Zn 4.881601 26.328183 3.429146 0.447075 134.099965 0.33727694E+04 0.12508349E+06 21.459291 19.004673 0.325892 1.850410 0.998712 60.494123 181.702334 0.411270 0.401574 -1.136162 -0.012553 0.012953 -0.007983 0.019726 -0.007865 0.013357 -0.013481 -0.012772 0.030020 -0.017932 -0.008259 0.026191 24.484880 22.322507 -1.862778 -2.833383 26.555327 -4.968648 24.576806 0.000001 21 Zn 4.919756 13.129913 4.147184 0.457123 140.381536 0.32651623E+04 0.12014563E+06 22.135023 18.710352 0.308138 1.850620 0.998434 59.969826 179.570723 0.414012 0.402060 -1.135530 -0.010035 -0.001313 -0.013215 0.016645 0.002057 0.014116 -0.012873 -0.013290 0.046674 -0.022432 -0.003532 0.025964 26.560465 32.375639 -0.004347 0.379869 26.961636 3.019973 20.344121 0.000002 22 Zn 4.780176 20.964180 37.323735 0.463463 139.401998 0.32789439E+04 0.12068694E+06 21.941822 18.691523 0.306682 1.851905 0.998444 59.669687 178.248636 0.416479 0.399564 -1.138174 0.001874 -0.009352 0.010933 0.014509 -0.023747 -0.027618 0.003945 0.011033 0.003594 -0.033181 -0.006819 0.040000 26.385454 24.931041 3.101643 -0.867664 20.774934 1.916093 33.450386 -0.000000 23 Zn 8.843099 15.352317 26.369646 0.447085 134.096719 0.33726726E+04 0.12507904E+06 21.458939 19.004396 0.325905 1.850419 0.998712 60.493359 181.699592 0.411273 0.401574 -1.136162 0.012559 -0.012965 -0.007986 0.019738 -0.007877 -0.013358 0.013491 -0.012800 0.030006 -0.017945 -0.008260 0.026205 24.484459 22.322154 -1.862745 2.833309 26.554690 4.968644 24.576534 -0.000004 24 Zn 8.804944 0.763587 27.087684 0.457129 140.379974 0.32651180E+04 0.12014354E+06 22.134824 18.710195 0.308165 1.850630 0.998434 59.969494 179.569132 0.414014 0.402058 -1.135531 0.010035 0.001315 -0.013210 0.016641 0.002071 -0.014110 0.012871 -0.013277 0.046644 -0.022429 -0.003521 0.025950 26.560227 32.375400 -0.004350 -0.379898 26.961319 -3.020013 20.343961 -0.000001 25 H 13.042582 22.396322 35.259548 0.096155 1.668249 0.12964832E+02 0.14425379E+03 2.375013 2.143448 -1.414100 2.199546 0.992479 4.062368 12.286471 0.414243 1.328893 -0.699129 0.004728 0.047181 0.012777 0.049109 0.009646 -0.002604 -0.008630 -0.030909 0.003246 -0.018759 -0.002871 0.021630 2.491708 1.857942 -0.164132 -0.177115 3.073848 0.750440 2.543335 -0.000004 26 H 0.105680 22.201813 33.071025 0.133559 1.212086 0.89261571E+01 0.89042830E+02 1.806619 1.695438 -1.065264 2.375621 0.998211 3.346364 9.098472 0.508442 1.207621 -0.727524 0.010539 0.036387 -0.013359 0.040169 0.002218 -0.003107 -0.001518 -0.035076 -0.039650 -0.015384 -0.008980 0.024364 1.848026 1.494048 0.180125 -0.218907 1.989205 -0.380715 2.060824 -0.000004 27 H 13.511967 18.172698 33.451837 0.133346 1.186281 0.86914853E+01 0.85586680E+02 1.735726 1.638202 -1.116595 2.353731 0.997558 3.260601 8.629102 0.537183 1.157903 -0.739846 0.004640 -0.039816 -0.007565 0.040793 0.001461 -0.002190 -0.005061 -0.035419 -0.031713 -0.013954 -0.009874 0.023828 1.758765 1.390710 -0.101979 -0.129188 2.078029 0.326234 1.807557 -0.000005 28 H 12.693975 18.483912 35.599068 0.101891 1.559799 0.11809382E+02 0.12673870E+03 2.198119 1.996430 -0.977988 2.415522 0.997484 3.562163 10.148821 0.450933 1.265647 -0.716795 -0.006826 -0.046529 0.025233 0.053369 -0.002952 -0.004974 -0.002385 -0.045934 0.008789 -0.025543 0.003621 0.021922 2.318420 1.785100 0.276101 -0.305205 2.517990 -0.727780 2.652170 -0.000004 29 H 0.631336 23.560597 30.322753 0.136677 1.118651 0.80341110E+01 0.77419024E+02 1.651146 1.559781 -1.077430 2.372719 0.998177 3.192643 8.304190 0.559726 1.135587 -0.744934 -0.010338 0.010801 0.037402 0.040279 -0.003911 -0.006481 0.015831 -0.010682 0.029147 -0.012425 -0.010860 0.023285 1.676825 1.358601 0.022737 -0.232557 1.500308 -0.106269 2.171564 -0.000005 30 H 0.986806 25.450113 29.051849 0.093500 1.726522 0.13551421E+02 0.15167509E+03 2.390731 2.163877 -1.312145 2.242724 0.994163 3.992089 11.907782 0.422343 1.295722 -0.707192 -0.006539 0.035609 0.029061 0.046425 0.001404 -0.009160 0.006790 -0.005281 0.060685 -0.016322 -0.007525 0.023846 2.470821 1.779115 -0.129511 -0.082664 3.539294 0.389304 2.094054 -0.000009 31 H 1.869304 23.304957 25.881472 0.096869 1.427577 0.10637665E+02 0.11109765E+03 2.041719 1.867717 -1.000127 2.399873 0.996960 3.576534 10.015900 0.476915 1.229722 -0.722769 0.012780 -0.008509 -0.046314 0.048793 -0.002803 -0.007991 0.009698 -0.031105 0.033325 -0.022989 0.001304 0.021684 2.124894 1.617677 0.028383 -0.315932 1.748466 -0.286046 3.008540 -0.000000 32 H 1.480895 21.340416 27.028497 0.133226 1.153345 0.84199739E+01 0.82094690E+02 1.684255 1.596689 -1.108358 2.355926 0.997725 3.246656 8.494434 0.553275 1.135431 -0.744957 0.004138 -0.032053 -0.024186 0.040367 -0.002627 -0.006354 0.014695 -0.009455 0.038613 -0.013039 -0.010282 0.023322 1.695519 1.330090 -0.036355 -0.059933 2.179154 0.190040 1.577313 -0.000001 33 H 1.206401 18.094894 27.225785 0.130319 1.236699 0.93051928E+01 0.93880601E+02 1.838877 1.738198 -1.117122 2.352250 0.997655 3.391035 9.300257 0.498599 1.217600 -0.725359 0.000158 0.027727 -0.028411 0.039699 -0.000509 -0.005636 -0.012763 -0.006138 0.054379 -0.014907 -0.009402 0.024309 1.855834 1.442486 -0.010655 -0.033164 2.327598 -0.259363 1.797417 -0.000001 34 H 1.519324 15.999755 26.280637 0.091174 1.620237 0.12435902E+02 0.13617563E+03 2.271531 2.054704 -1.332903 2.231612 0.993423 4.000149 11.785924 0.439371 1.273071 -0.710612 0.000020 0.005904 -0.047166 0.047535 0.003326 0.002881 -0.014198 -0.028270 0.022301 -0.019232 -0.003978 0.023210 2.385688 1.832202 -0.072746 -0.320648 1.988840 0.401749 3.336023 -0.000001 35 H 1.147385 14.254731 29.785945 0.097781 1.577276 0.11957296E+02 0.12938796E+03 2.235652 2.021371 -1.208313 2.298366 0.995634 3.770829 10.969920 0.441728 1.281416 -0.710924 -0.005725 -0.035685 0.032857 0.048845 0.007136 -0.008858 -0.003200 -0.014390 0.056267 -0.020801 -0.001032 0.021833 2.345521 1.708414 -0.038342 0.019928 3.232182 -0.534401 2.095967 -0.000005 36 H 0.763093 16.288739 30.822856 0.133472 1.184093 0.86538091E+01 0.85074285E+02 1.729375 1.631175 -1.135483 2.345569 0.997529 3.252703 8.584930 0.540368 1.152989 -0.741059 -0.007092 -0.006217 0.038765 0.039895 0.002735 -0.003842 -0.014311 -0.010004 0.043420 -0.012941 -0.010369 0.023310 1.756231 1.377112 -0.048561 -0.165805 1.625809 0.167291 2.265771 -0.000006 37 H 11.108772 19.134128 39.760475 0.095314 1.597839 0.11988649E+02 0.13067847E+03 2.290663 2.046082 -1.432642 2.191818 0.992192 4.022062 12.001550 0.429107 1.309504 -0.702393 -0.048635 -0.004161 0.005770 0.049152 -0.002406 -0.009573 -0.003769 0.017227 0.005193 -0.012317 -0.002460 0.014777 2.458399 3.631228 -0.127275 0.143411 1.845270 -0.136172 1.898700 0.000001 38 H 12.230080 18.122681 41.540657 0.130687 1.373760 0.10413445E+02 0.10916808E+03 2.040101 1.886942 -1.400471 2.221213 0.993743 3.725121 10.767385 0.455670 1.282195 -0.708773 -0.024106 -0.016049 0.027260 0.039772 -0.002518 -0.015102 -0.003932 0.014223 -0.006712 -0.015319 -0.003663 0.018982 2.125463 2.069529 0.191979 -0.300129 1.877550 -0.524431 2.429310 0.000002 39 H 2.009296 18.995193 39.714594 0.125487 1.328430 0.10026030E+02 0.10549947E+03 2.072945 1.906137 -1.638537 2.099459 0.991291 4.113655 12.437856 0.428326 1.358972 -0.689377 0.035134 0.000564 -0.002068 0.035199 0.006350 -0.001992 0.000345 0.011132 -0.006169 -0.007654 -0.002057 0.009711 2.167955 2.969183 -0.043791 0.000789 1.707599 -0.207116 1.827085 0.000000 40 H 0.798778 20.059435 38.049113 0.083363 1.339501 0.97543376E+01 0.10211674E+03 2.100242 1.887738 -1.483809 2.154796 0.991081 4.242348 12.867602 0.427061 1.369989 -0.686783 0.025534 0.019154 -0.032134 0.045293 -0.002119 -0.000705 -0.008119 0.015531 0.005884 -0.013358 0.006164 0.007194 2.267839 2.065658 0.313197 -0.446806 1.939173 -0.663773 2.798685 0.000000 41 H 12.235570 17.161251 44.623861 0.137728 1.328347 0.10048786E+02 0.10387931E+03 1.964627 1.833507 -1.286935 2.279266 0.995436 3.536091 9.981903 0.472289 1.254536 -0.716293 -0.024838 0.017464 -0.028242 0.041467 -0.015639 0.007832 -0.005815 0.011391 -0.015334 -0.014100 -0.008527 0.022627 2.015235 1.921231 -0.206104 0.245307 1.790723 -0.433982 2.333750 0.000002 42 H 1.858324 15.441236 0.229405 0.127852 1.223161 0.92891089E+01 0.95863734E+02 1.962340 1.835737 -1.555769 2.141422 0.992139 3.992414 11.940855 0.436262 1.360437 -0.689433 0.033813 -0.014621 -0.002950 0.036957 -0.008851 0.002309 -0.000150 0.004868 -0.023066 -0.008398 -0.004805 0.013203 2.025729 2.629090 -0.240213 -0.173279 1.659932 -0.061610 1.788164 0.000001 43 H 4.747374 15.863598 44.463277 0.128011 1.367274 0.10437128E+02 0.10975054E+03 2.054146 1.905456 -1.330502 2.253575 0.993802 3.759987 10.973341 0.446511 1.304512 -0.703973 -0.011760 -0.003618 0.036275 0.038305 -0.004182 0.001844 -0.000229 -0.002720 0.039029 -0.010979 -0.002212 0.013191 2.118020 2.142966 -0.069664 -0.424393 1.607128 -0.035345 2.603966 0.000001 44 H 4.478370 16.861152 40.558804 0.128216 1.226440 0.91769724E+01 0.94680454E+02 1.989292 1.842337 -1.535006 2.151265 0.992455 4.012861 12.109095 0.428031 1.386980 -0.684218 -0.017839 0.011153 -0.031783 0.038116 0.000099 0.004130 -0.001168 0.006515 0.044948 -0.010815 -0.005065 0.015880 2.061663 2.120917 -0.341020 0.322298 1.831298 -0.419090 2.232776 0.000000 45 H 0.684863 14.860488 2.105938 0.083290 1.465009 0.11420344E+02 0.12401433E+03 2.199263 2.022033 -1.562944 2.110252 0.991372 4.384329 13.419426 0.420131 1.342544 -0.692219 0.024695 -0.023065 0.027277 0.043427 -0.006272 -0.000573 -0.002339 0.008331 -0.000645 -0.008112 0.000428 0.007684 2.275632 2.058301 -0.309475 0.387092 2.128376 -0.558837 2.640219 0.000000 46 H 11.143084 16.524929 0.697391 0.087075 1.822502 0.14366839E+02 0.16349305E+03 2.486150 2.231860 -1.459671 2.169386 0.991911 4.178341 12.649191 0.413966 1.300181 -0.705179 -0.044710 0.010565 -0.005362 0.046253 -0.010846 0.006442 -0.012999 0.001614 0.001178 -0.014538 -0.005783 0.020321 2.635630 3.761707 -0.301548 -0.389973 1.953473 0.088986 2.191709 0.000002 47 H 6.910386 15.077226 44.073289 0.093813 1.486286 0.11098247E+02 0.11915711E+03 2.212248 1.989743 -1.334667 2.234546 0.993265 4.046385 12.147487 0.426452 1.337737 -0.695751 0.015118 -0.016975 0.040777 0.046685 -0.003474 -0.005738 -0.003497 0.004788 0.054874 -0.014421 -0.005355 0.019777 2.347282 2.568903 -0.441781 0.692188 1.920587 -0.387638 2.552355 0.000001 48 H 6.642755 16.066443 40.255989 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0.71871901E+04 8.044320 6.083353 0.219225 2.091697 0.999600 26.023470 73.682221 0.654984 0.424929 -1.053078 0.002064 0.044240 0.008005 0.045006 -0.003890 0.024746 -0.012259 -0.013680 -0.062437 -0.037523 0.009095 0.028428 9.659067 5.504097 0.136167 -3.279438 8.567155 0.018697 14.905950 -0.000001 222 C 0.370567 20.003861 31.591363 0.376869 33.650772 0.31533964E+03 0.68496109E+04 9.494728 6.126206 -0.183681 1.980230 0.999169 23.690481 65.711532 0.631805 0.446309 -1.044712 0.009200 -0.001188 -0.031080 0.032435 0.004283 0.035813 -0.004739 0.136995 -0.119086 -0.054538 -0.043203 0.097741 13.492689 6.214164 -0.410502 -4.655348 10.561020 1.809349 23.702884 0.000004 223 C 0.839952 21.009751 29.617103 0.370535 33.309268 0.31307466E+03 0.67891696E+04 9.392179 6.093053 -0.188705 1.977091 0.999192 23.747476 65.846876 0.635161 0.444686 -1.045510 -0.003657 -0.028313 0.015242 0.032362 0.001016 0.031034 -0.000936 0.130229 -0.121863 -0.048229 -0.044427 0.092656 12.865405 5.435732 1.422515 -2.231864 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0.10368752E+05 9.671546 7.055845 -0.056407 1.961325 0.999324 29.572243 86.376201 0.608091 0.425863 -1.054091 0.003508 -0.011864 0.012911 0.017882 0.000711 0.017614 -0.032261 -0.047597 -0.033224 -0.040478 -0.007708 0.048186 11.994423 14.215643 -2.367350 -3.449084 8.619261 5.320491 13.148365 0.000001 417 C 0.377429 4.562625 28.010351 0.062717 40.397833 0.39967723E+03 0.91649429E+04 10.419365 6.713417 -0.057021 2.003509 0.999171 26.148476 73.298559 0.631650 0.422872 -1.064273 -0.011707 -0.002172 0.025225 0.027894 0.002504 0.002296 -0.025202 -0.041060 -0.030116 -0.024261 -0.014370 0.038631 14.716676 14.642753 -3.461020 -4.715506 11.207334 8.688526 18.299941 0.000003 418 C 1.060919 5.132259 29.065613 -0.136148 37.683643 0.44498372E+03 0.10597781E+05 10.030501 7.175998 -0.159640 1.932637 0.998439 29.818481 88.310446 0.592630 0.433962 -1.045805 -0.009599 -0.007127 -0.001234 0.012019 0.014746 -0.002670 -0.035203 -0.052083 -0.045464 -0.035005 -0.019850 0.054855 12.656455 12.643741 -1.407325 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0.999696 28.611256 76.270630 0.692029 0.371617 -1.122754 -0.017195 -0.132176 -0.055343 0.144323 -0.022599 -0.015837 -0.096471 0.209083 0.098390 -0.170293 0.077794 0.092499 12.460714 6.165642 -1.340983 3.585417 10.817371 -5.437963 20.399129 -0.000009 627 N 5.867309 19.823246 6.051704 -0.398868 41.759549 0.52302598E+03 0.12561734E+05 9.870861 7.215365 0.570323 2.180870 0.999702 28.897534 77.418738 0.683212 0.373271 -1.121235 0.037190 0.011872 0.143719 0.148927 -0.005190 -0.062042 -0.013320 -0.009875 -0.478444 -0.175669 0.084834 0.090835 12.207574 5.476879 -0.203779 0.722010 22.849120 -0.344801 8.296724 -0.000007 628 N 6.372378 18.784012 8.145254 -0.386577 41.317903 0.50214508E+03 0.11935158E+05 9.800138 7.053731 0.579688 2.188115 0.999704 28.562310 76.063396 0.693533 0.371569 -1.122785 -0.020365 0.121471 -0.084378 0.149297 0.031365 -0.021697 0.117259 0.188718 0.029978 -0.179463 0.084498 0.094965 12.600121 6.107485 1.743569 3.179418 13.213250 7.258102 18.479627 -0.000007 629 N 5.393807 24.563708 4.416964 -0.159250 35.112931 0.49967208E+03 0.12008494E+05 9.177340 7.390969 -0.246879 1.964075 0.997776 27.258003 75.984228 0.621661 0.409967 -1.082128 0.013930 -0.093980 0.061839 0.113359 0.006654 -0.001141 0.044872 0.033132 0.053918 -0.054292 0.008039 0.046253 10.504939 5.425461 -0.734178 1.767233 13.562371 -2.782463 12.526985 -0.000004 630 N 5.466548 14.935513 5.006994 -0.151166 34.667537 0.49545937E+03 0.11897075E+05 9.144354 7.388854 -0.260715 1.966163 0.996977 27.133043 75.915772 0.617300 0.413216 -1.078633 0.016896 0.097527 0.048905 0.110402 -0.012317 -0.005284 -0.037905 0.043468 0.076789 -0.055625 0.011702 0.043923 10.461992 5.640333 1.056160 1.049974 14.550377 1.728505 11.195265 -0.000005 631 N 7.869743 19.700983 15.808299 -0.167340 36.603939 0.48146024E+03 0.11442732E+05 9.355375 7.166684 -0.082190 2.020167 0.997998 26.924662 74.189000 0.644213 0.400044 -1.090793 -0.054845 -0.047258 0.083861 0.110788 -0.022523 0.034300 0.012870 0.016817 -0.071522 -0.051720 0.007416 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-1.104127 0.067437 -0.040255 0.101269 0.128155 0.029956 -0.097263 0.066860 -0.060255 -0.247963 -0.165935 0.068527 0.097408 13.321096 19.279697 6.064509 -3.735762 10.191568 -4.240729 10.492022 0.000010 635 N 7.913662 15.660753 24.536241 -0.169045 34.070843 0.49380137E+03 0.11817072E+05 8.926100 7.286378 -0.093482 2.016856 0.997616 27.072961 74.990153 0.634813 0.403183 -1.088061 -0.052899 0.017192 -0.097500 0.112250 0.019334 -0.038422 0.017454 0.013755 -0.065142 -0.055724 0.012805 0.042920 10.043839 11.407724 1.835674 1.960801 6.517383 -1.215874 12.206411 0.000002 636 N 13.630000 15.491253 19.186058 -0.172656 35.788296 0.49971000E+03 0.12018092E+05 9.296401 7.368131 -0.241052 1.963002 0.997564 27.485240 76.821838 0.625116 0.407406 -1.083062 0.105551 0.038072 0.019108 0.113822 -0.012338 -0.006683 -0.011756 -0.063051 0.108489 -0.052811 0.011639 0.041172 10.875768 14.121046 3.802201 1.277515 7.486014 -0.815122 11.020243 0.000005 637 N 5.885151 21.212596 35.602738 -0.162775 36.478960 0.51116305E+03 0.12391821E+05 9.535891 7.545516 -0.339895 1.938742 0.995991 27.539631 77.863126 0.604896 0.417686 -1.073866 0.039555 0.012286 -0.101271 0.109414 -0.002822 0.017589 0.011439 -0.048536 -0.125938 -0.050210 0.003471 0.046739 11.390093 6.988006 -0.349273 -3.833564 10.944857 0.279407 16.237417 0.000006 638 N 7.403103 20.526257 30.902230 -0.391945 41.211421 0.50627765E+03 0.12058014E+05 9.769080 7.083147 0.551413 2.178623 0.999696 28.611366 76.270943 0.692029 0.371617 -1.122754 0.017192 0.132173 -0.055356 0.144325 -0.022600 0.015837 0.096479 0.209083 0.098369 -0.170298 0.077796 0.092502 12.460690 6.165628 -1.341004 -3.585364 10.817537 5.438047 20.398905 0.000007 639 N 7.857391 21.857254 28.992204 -0.398850 41.758125 0.52300459E+03 0.12561086E+05 9.870660 7.215221 0.570336 2.180886 0.999702 28.896902 77.416529 0.683218 0.373272 -1.121235 -0.037192 -0.011871 0.143704 0.148913 -0.005191 0.062046 0.013321 -0.009860 -0.478450 -0.175672 0.084829 0.090843 12.207340 5.476781 -0.203776 -0.721979 22.848741 0.344811 8.296498 0.000006 640 N 7.352322 22.896488 31.085754 -0.386586 41.318373 0.50215203E+03 0.11935368E+05 9.800225 7.053793 0.579696 2.188115 0.999704 28.562436 76.063965 0.693528 0.371571 -1.122784 0.020360 -0.121467 -0.084391 0.149301 0.031363 0.021698 -0.117266 0.188720 0.029943 -0.179470 0.084498 0.094972 12.600222 6.107524 1.743589 -3.179420 13.213480 -7.258179 18.479660 0.000004 641 N 8.330893 17.116792 27.357464 -0.159230 35.112513 0.49966355E+03 0.12008251E+05 9.177341 7.390954 -0.246907 1.964073 0.997776 27.257675 75.983468 0.621655 0.409972 -1.082124 -0.013926 0.093976 0.061837 0.113354 0.006654 0.001145 -0.044878 0.033148 0.053912 -0.054303 0.008048 0.046254 10.504909 5.425442 -0.734122 -1.767290 13.562139 2.782232 12.527145 0.000003 642 N 8.258152 26.744988 27.947494 -0.151152 34.666977 0.49544946E+03 0.11896782E+05 9.144292 7.388803 -0.260733 1.966165 0.996977 27.132698 75.914733 0.617299 0.413219 -1.078631 -0.016905 -0.097523 0.048901 0.110399 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2.111208 0.999140 29.500216 81.247074 0.645362 0.386868 -1.105477 -0.062701 -0.060477 -0.104469 0.136025 -0.059115 -0.084011 -0.085839 -0.019032 -0.165541 -0.164154 0.072846 0.091308 13.220406 19.635583 0.509281 -7.192492 6.810373 1.500072 13.215263 -0.000007 646 N 9.264173 24.149682 41.739781 -0.366956 43.750839 0.54865883E+03 0.13405650E+05 10.380815 7.541792 0.340849 2.116125 0.999005 29.120876 80.041629 0.644826 0.388757 -1.104127 -0.067432 0.040243 0.101257 0.128139 0.029953 0.097260 -0.066857 -0.060255 -0.247942 -0.165926 0.068523 0.097404 13.320932 19.279447 6.064438 3.735739 10.191443 4.240681 10.491906 -0.000008 647 N 5.811038 26.019747 1.595741 -0.169046 34.071073 0.49380572E+03 0.11817207E+05 8.926148 7.286417 -0.093504 2.016848 0.997615 27.073098 74.990728 0.634811 0.403184 -1.088060 0.052902 -0.017200 -0.097497 0.112250 0.019335 0.038421 -0.017455 0.013755 -0.065131 -0.055723 0.012805 0.042919 10.043891 11.407794 1.835690 -1.960807 6.517428 1.215878 12.206451 -0.000003 648 N 0.094700 26.189248 42.126558 -0.172647 35.788176 0.49970782E+03 0.12018023E+05 9.296374 7.368108 -0.241062 1.963000 0.997564 27.485168 76.821523 0.625118 0.407406 -1.083063 -0.105547 -0.038075 0.019106 0.113820 -0.012338 0.006683 0.011755 -0.063058 0.108501 -0.052815 0.011641 0.041175 10.875736 14.121002 3.802190 -1.277521 7.485997 0.815122 11.020210 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000131 The total net atomic charge of the unit cell is 0.000006 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= 1337476 The rms potential error without charges in kcal/mol is= 8.13538 The rms potential error with partial charges in kcal/mol is= 1.77407 The RRMSE value at monopole order= 0.21807 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.76958 The RRMSE value at monopole order with cloud penetration is= 0.21752 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64572 The RRMSE value at dipole order= 0.07937 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63034 The RRMSE value at dipole order with cloud penetration= 0.07748 ****************************************************** 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.