648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.853000 0.000000 0.000000 }, { 0.000000 32.866000 0.000000 }, { 0.000000 -9.517056 33.525336 }] Zn 10.883090 1.786034 29.141563 0.467168 Zn 10.486367 20.631553 5.061990 0.454379 Zn 2.759687 31.474867 2.721587 0.448567 Zn 14.051532 4.608242 4.008960 0.452247 Zn 6.826587 15.316272 2.815458 0.442323 Zn 3.858512 6.609735 12.340341 0.469671 Zn 13.601783 18.044312 29.182799 0.466104 Zn 3.433865 16.368408 20.769616 0.455341 Zn 14.773834 10.230985 19.683731 0.455636 Zn 10.754612 26.928295 19.703175 0.440260 Zn 6.657709 23.494219 12.154275 0.469855 Zn 6.906645 -0.483672 21.984239 0.452611 Zn 3.456590 21.562910 4.383773 0.467168 Zn 3.059867 2.717391 28.463346 0.454379 Zn 10.186187 -8.125923 30.803749 0.448567 Zn 6.625032 18.740702 29.516376 0.452247 Zn 14.253087 8.032672 30.709878 0.442323 Zn 11.285012 16.739209 21.184995 0.469671 Zn 6.175283 5.304632 4.342537 0.466104 Zn 10.860365 6.980536 12.755720 0.455341 Zn 7.347334 13.117959 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1.174872 29.273710 3.982810 0.088036 C 4.384606 22.906613 10.319098 0.095731 C 3.429558 23.122243 9.293223 -0.148751 C 3.563235 24.299871 8.525493 0.063292 C 4.637107 25.195527 8.820516 -0.144390 C 5.454022 24.856910 9.839686 0.078622 C 5.256477 30.809341 1.166682 0.090153 C 6.617011 30.812398 0.854896 -0.144177 C 7.503736 31.351315 1.746670 0.069722 C 7.064087 31.864347 2.903294 -0.154770 C 5.644140 31.758808 3.124561 0.082098 C 8.962300 31.444671 1.394654 0.374960 C 10.749116 31.026443 0.124044 0.386384 C 10.909529 -0.320177 1.729907 0.368075 C 13.340965 20.089885 31.332779 0.094471 C 12.778036 20.869498 32.268136 -0.149761 C 11.417501 20.719495 32.576569 0.056729 C 10.728322 19.785832 31.778666 -0.127452 C 11.371457 19.109398 30.873482 0.094537 C 11.699708 2.857706 3.536923 0.093555 C 10.974882 1.789609 3.027338 -0.151622 C 11.671487 0.721259 2.460760 0.054260 C 13.079552 0.729990 2.511048 -0.147552 C 13.655848 1.806208 3.107799 0.105182 C 12.048754 6.805726 4.066623 0.083143 C 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10.141628 10.471087 18.257898 0.074735 C 10.979338 9.611353 17.651089 -0.136248 C 12.325019 9.600074 18.026573 0.085836 C 13.220655 26.227669 18.093624 0.082802 C 14.530690 26.234875 17.801953 -0.141476 C 0.643135 26.877504 18.583094 0.068899 C 0.152986 -5.390534 19.753128 -0.145264 C 13.654363 -5.423944 20.021331 0.092858 C 2.079420 26.987293 18.231078 0.371038 C 3.806824 26.496328 16.950410 0.377390 C 3.999913 -4.794243 18.509338 0.371291 C 6.374908 25.242982 14.523176 0.110161 C 5.847626 25.864306 15.599339 -0.154609 C 4.424709 25.742677 15.854131 0.045504 C 3.714735 24.967734 14.925480 -0.131216 C 4.357870 24.352718 13.919720 0.081811 C 4.747019 -1.593011 20.349879 0.098150 C 4.057840 -2.625285 19.679372 -0.142518 C 4.724739 -3.670375 19.169787 0.056186 C 6.120921 -3.697543 19.277068 -0.147587 C 6.728409 -2.683263 19.987805 0.083948 C 4.448474 0.391016 23.491203 0.075474 C 3.333013 1.131859 23.752701 -0.139109 C 2.988424 2.221269 22.971560 0.066427 C 3.833559 2.522008 21.912160 -0.142523 C 4.969814 1.751750 21.731123 0.093420 C 1.773448 3.023607 23.236410 0.372901 C 14.705955 3.300612 24.356157 0.371919 C 0.564414 4.888262 22.931330 0.382409 C 12.026474 3.320595 27.018068 0.101590 C 12.824080 3.743204 25.888264 -0.145304 C 13.755363 2.861404 25.405500 0.065051 C 13.845967 1.652915 26.015661 -0.141232 C 13.026081 1.360221 27.058299 0.087518 C 1.255079 8.028177 21.120962 0.085943 C 1.443712 6.860332 21.784763 -0.142916 C 0.360928 6.126166 22.240708 0.086782 C 13.945482 6.648849 21.962448 -0.146797 C 13.844481 7.859419 21.298646 0.081895 C 5.632258 20.518673 2.742372 0.115252 C 6.324407 19.863011 1.682972 -0.132965 C 5.615919 19.086330 0.841486 0.057507 C 4.283605 18.927432 1.019170 -0.151916 C 3.638985 19.752702 2.048398 0.061685 C 6.250142 8.833871 33.287306 0.371620 C 8.048841 8.241885 32.026753 0.358146 C 6.097157 7.214510 31.674737 0.369508 C 11.341751 7.432995 30.638805 0.089367 C 10.024290 7.396387 30.883540 -0.144468 C 9.495523 8.258862 31.758551 0.073589 C 10.359968 8.980978 32.502813 -0.152247 C 11.781400 8.880425 32.150797 0.103257 C 3.297366 4.926638 30.414185 0.103129 C 3.974663 6.034504 31.084692 -0.146267 C 5.275786 6.117278 31.047814 0.056273 C 6.018436 5.181102 30.293494 -0.145681 C 5.315889 4.196135 29.653160 0.080562 C 5.125770 0.597038 28.855257 0.100345 C 6.199642 -0.197343 28.597112 -0.139483 C 6.856145 -0.059538 27.417020 0.069384 C 6.474423 0.898508 26.485015 -0.141996 C 5.388668 1.694527 26.806859 0.078206 C 8.075576 -0.921986 27.155522 0.367630 C 9.198463 -2.812681 27.517596 0.375817 C 10.010922 -1.322588 26.065949 0.361738 C 10.905073 -5.745781 29.143575 0.079411 C 10.636233 -4.629736 28.395960 -0.138553 C 9.406405 -4.100492 28.245096 0.081644 C 8.304312 -4.775081 28.838494 -0.142445 C 8.601372 -5.924766 29.542526 0.088036 C 11.811106 0.442331 23.206238 0.095731 C 10.856058 0.226701 24.232113 -0.148751 C 10.989735 -0.950927 24.999843 0.063292 C 12.063607 -1.846583 24.704820 -0.144390 C 12.880522 -1.507966 23.685650 0.078622 C 12.682977 -7.460397 32.358654 0.090153 C 14.043512 -7.463454 32.670440 -0.144177 C 0.077236 -8.002371 31.778666 0.069722 C 14.490587 -8.515403 30.622042 -0.154770 C 13.070640 -8.409864 30.400775 0.082098 C 1.535800 -8.095727 32.130682 0.374960 C 3.322616 -7.677499 33.401292 0.386385 C 3.483028 23.669121 31.795429 0.368075 C 5.914465 3.259059 2.192557 0.094472 C 5.351536 2.479446 1.257200 -0.149761 C 3.991001 2.629449 0.948767 0.056729 C 3.301822 3.563112 1.746670 -0.127452 C 3.944957 4.239546 2.651854 0.094537 C 4.273208 20.491238 29.988413 0.093555 C 3.548382 21.559335 30.497998 -0.151622 C 4.244987 22.627685 31.064576 0.054260 C 5.653052 22.618954 31.014288 -0.147551 C 6.229348 21.542736 30.417537 0.105182 C 4.622254 16.543218 29.458713 0.083143 C 3.572147 15.751881 29.016178 -0.134107 C 3.013674 16.031098 27.812619 0.064634 C 3.548382 17.022862 27.028126 -0.148286 C 4.666813 17.780203 27.520948 0.089168 C 1.837316 15.227656 27.343264 0.382745 C 0.573326 13.365601 27.581294 0.381129 C 0.069809 14.927492 26.015661 0.379867 C 13.773187 10.250746 28.724508 0.089550 C 13.963305 11.439605 28.090879 -0.146193 C 0.283692 12.147151 28.342319 0.082667 C 1.097637 11.612124 29.277676 -0.133577 C 0.812459 10.540543 29.938125 0.095563 C 13.226597 17.087286 23.524728 0.103005 C 13.967761 16.729292 24.577424 -0.145336 C 14.018261 15.403550 24.905972 0.075946 C 13.269670 14.449380 24.191882 -0.145743 C 12.576035 14.910820 23.098957 0.078203 C 4.332620 5.613652 6.668189 0.094198 C 3.537985 5.193555 7.754410 -0.137848 C 3.526102 3.877064 8.119836 0.063333 C 4.326679 3.009640 7.435920 -0.135467 C 5.131712 3.479810 6.393282 0.081998 C 2.689878 3.419165 9.269755 0.380733 C 0.916430 3.636821 10.563833 0.374642 C 2.213097 1.802531 10.785101 0.378306 C 12.914684 4.897285 12.722865 0.109199 C 14.018261 4.170297 12.273626 -0.149172 C 14.548514 4.421584 11.006368 0.065979 C 13.975188 5.394060 10.231933 -0.140287 C 12.899831 6.085669 10.724755 0.069865 C 4.050413 -1.093275 12.233395 0.075071 C 3.786030 0.060991 11.559536 -0.133027 C 2.514613 0.571721 11.462312 0.081631 C 1.532830 -0.118526 12.099294 -0.132198 C 1.783845 -1.311280 12.769800 0.084602 C 11.295707 9.757193 13.849316 0.079311 C 11.975974 10.806344 14.402484 -0.151523 C 13.373641 10.735498 14.513118 0.066516 C 13.963305 9.613510 14.100756 -0.147363 C 13.239964 8.590652 13.547588 0.102762 C 14.119262 11.809115 15.176920 0.376857 C 14.293042 13.433843 16.735848 0.379150 C 1.292211 12.784247 15.562461 0.364739 C 13.626142 15.652272 19.722955 0.097575 C 14.355424 14.913404 18.690375 -0.130242 C 13.624657 14.218203 17.781838 0.049834 C 12.229960 14.280128 17.795248 -0.146149 C 11.618017 14.992271 18.817771 0.081862 C 4.620768 12.149483 13.943187 0.077687 C 3.211219 12.041509 14.311966 -0.143513 C 2.715128 12.877857 15.267438 0.074735 C 3.552838 13.737591 15.874247 -0.136248 C 4.898519 13.748870 15.498763 0.085836 C 5.794155 -2.878725 15.431712 0.082801 C 7.104190 -2.885931 15.723383 -0.141476 C 8.069635 -3.528560 14.942242 0.068899 C 7.579486 28.739478 13.772208 -0.145264 C 6.227863 28.772888 13.504005 0.092858 C 9.505920 -3.638349 15.294258 0.371038 C 11.233324 -3.147384 16.574926 0.377390 C 11.426413 28.143187 15.015998 0.371291 C 13.801408 -1.894038 19.002160 0.110161 C 13.274126 -2.515362 17.925997 -0.154609 C 11.851209 -2.393733 17.671205 0.045504 C 11.141235 -1.618790 18.599856 -0.131216 C 11.784370 -1.003774 19.605616 0.081811 C 12.173519 24.941955 13.175457 0.098150 C 11.484340 25.974229 13.845964 -0.142518 C 12.151239 27.019319 14.355549 0.056186 C 13.547421 27.046487 14.248268 -0.147588 C 14.154909 26.032207 13.537531 0.083948 C 11.874974 22.957928 10.034133 0.075474 C 10.759513 22.217085 9.772635 -0.139109 C 10.414924 21.127675 10.553776 0.066427 C 11.260059 20.826936 11.613176 -0.142523 C 12.396314 21.597194 11.794213 0.093420 C 9.199948 20.325337 10.288926 0.372901 C 7.279455 20.048332 9.169179 0.371919 C 7.990914 18.460682 10.594006 0.382409 C 4.599974 20.028349 6.507268 0.101590 C 5.397580 19.605740 7.637072 -0.145304 C 6.328863 20.487540 8.119836 0.065051 C 6.419467 21.696029 7.509675 -0.141232 C 5.599581 21.988723 6.467037 0.087518 C 8.681579 15.320767 12.404374 0.085943 C 8.870212 16.488612 11.740573 -0.142916 C 7.787428 17.222778 11.284628 0.086782 C 6.518982 16.700095 11.562888 -0.146797 C 6.417981 15.489525 12.226690 0.081896 I 8.708314 3.001021 28.687965 -0.455739 I 11.110935 -0.656230 29.772510 -0.455546 I 10.019537 19.116077 7.030263 -0.434444 I 8.920860 22.158344 3.789033 -0.453321 I 1.397964 31.261823 0.592728 -0.433478 I 2.548923 0.631623 4.250342 -0.459658 I 14.597677 5.453755 1.659169 -0.466429 I 0.960544 4.252452 5.708024 -0.434331 I 7.105675 17.229202 4.445124 -0.433956 I 8.211333 15.052103 0.697662 -0.423470 I 1.672745 7.826864 11.916245 -0.465156 I 4.004666 4.157246 12.906584 -0.464774 I 13.227191 15.586712 29.647796 -0.464091 I 0.995597 19.075350 28.764738 -0.462811 I 2.586056 17.447000 18.615278 -0.476418 I 1.838059 15.781740 22.585013 -0.436311 I 0.353798 12.170930 21.271490 -0.455070 I 1.499113 9.834880 17.703054 -0.444549 I 9.233367 26.672178 17.678580 -0.437192 I 10.310656 -4.137264 21.443140 -0.442912 I 8.720790 24.869742 11.586691 -0.453462 I 6.745341 21.095111 12.907590 -0.455728 I 7.240095 -2.184277 23.840537 -0.426612 I 8.681133 1.010775 20.945624 -0.453818 I 1.281814 20.347923 4.837371 -0.455739 I 3.684435 24.005174 3.752826 -0.455546 I 2.593037 4.232867 26.495073 -0.434445 I 1.494360 1.190600 29.736303 -0.453322 I 8.824464 -7.912879 32.932608 -0.433479 I 9.975423 22.717321 29.274994 -0.459659 I 7.171177 17.895189 31.866167 -0.466428 I 8.387044 19.096492 27.817312 -0.434330 I 14.532175 6.119742 29.080212 -0.433954 I 0.784833 8.296841 32.827674 -0.423463 I 9.099245 15.522080 21.609091 -0.465156 I 11.431166 19.191698 20.618752 -0.464774 I 5.800691 7.762232 3.877540 -0.464090 I 8.422097 4.273594 4.760598 -0.462811 I 10.012556 5.901944 14.910058 -0.476419 I 9.264559 7.567204 10.940323 -0.436312 I 7.780298 11.178014 12.253846 -0.455070 I 8.925613 13.514064 15.822282 -0.444550 I 1.806867 -3.323234 15.846756 -0.437192 I 2.884156 27.486208 12.082196 -0.442912 I 1.294290 -1.520798 21.938645 -0.453462 I 14.171841 2.253833 20.617746 -0.455727 I 14.666595 25.533221 9.684799 -0.426613 I 1.254633 22.338169 12.579712 -0.453818 N 11.814076 2.878897 30.588517 -0.155193 N 0.136648 14.348993 0.452592 -0.380089 N 14.789132 15.998263 2.226082 -0.368488 N 12.884977 15.430070 0.881716 -0.387014 N 4.801975 15.183352 2.306543 -0.153510 N 11.427898 19.281253 3.801773 -0.164288 N 12.142328 21.837282 5.541738 -0.181607 N 0.701062 25.462555 5.749595 -0.386324 N 2.734437 25.871367 6.902867 -0.384163 N 1.565506 23.814528 7.248178 -0.375975 N 2.419554 29.803474 3.818536 -0.183230 N 5.376786 23.727718 10.587301 -0.162499 N 4.784151 31.336217 2.262960 -0.160702 N 9.452449 30.760116 0.402304 -0.373601 N 11.511075 31.869998 0.787845 -0.377629 N 9.603950 -0.521737 2.138916 -0.392025 N 12.690403 19.204391 30.585164 -0.163266 N 13.017169 2.846805 3.563743 -0.169255 N 12.559697 5.803760 4.817591 -0.164537 N 9.036565 9.250645 5.514918 -0.394857 N 7.218558 9.601657 6.929687 -0.400597 N 8.489975 7.634951 7.154307 -0.372755 N 7.145778 13.564726 3.852061 -0.172147 N 5.017343 7.080557 10.728108 -0.183014 N 12.457211 18.609378 27.517596 -0.171287 N 9.066271 19.185395 23.937090 -0.367945 N 8.543446 20.891464 22.361399 -0.393080 N 10.447600 21.111101 23.752701 -0.397337 N 4.980211 17.530564 21.523266 -0.171847 N 10.493645 25.150283 20.661665 -0.173744 N 4.491547 14.733193 20.158785 -0.172101 N 6.086759 10.818766 17.449937 -0.382068 N 8.188459 9.788117 16.970525 -0.377614 N 8.014679 11.475278 18.656849 -0.388760 N 4.873269 7.680151 13.825849 -0.167562 N 12.847845 10.316544 19.022276 -0.161343 N 12.772095 26.868535 19.216723 -0.177996 N 2.538378 26.240292 17.238728 -0.378664 N 4.607401 27.408736 17.533751 -0.377362 N 2.716614 -4.960081 18.908290 -0.373678 N 5.728802 24.535231 13.705157 -0.168151 N 6.033289 -1.680124 20.540973 -0.165405 N 5.277271 0.744163 22.478738 -0.174591 N 0.868901 2.462731 24.054429 -0.374654 N 14.477219 4.478570 23.749348 -0.393976 N 1.687301 4.213151 22.669832 -0.391637 N 12.114107 2.174563 27.500833 -0.153378 N 0.029706 8.555364 20.768946 -0.173451 N 4.387576 20.470047 2.936819 -0.155193 N 7.563148 8.999951 33.072744 -0.380089 N 7.362632 7.350681 31.299254 -0.368488 N 5.458477 7.918874 32.643620 -0.387014 N 12.228475 8.165592 31.218793 -0.153511 N 4.001398 4.067691 29.723563 -0.164288 N 4.715828 1.511662 27.983598 -0.181607 N 8.127562 -2.113611 27.775741 -0.386323 N 10.160937 -2.522423 26.622469 -0.384163 N 8.992006 -0.465584 26.277158 -0.375976 N 9.846054 -6.454530 29.706800 -0.183230 N 12.803286 -0.378774 22.938035 -0.162499 N 12.210651 -7.987273 31.262376 -0.160702 N 2.025949 -7.411172 33.123032 -0.373600 N 4.084575 -8.521054 32.737491 -0.377629 N 2.177450 23.870681 31.386420 -0.392025 N 5.263903 4.144553 2.940172 -0.163266 N 5.590669 20.502139 29.961593 -0.169255 N 5.133197 17.545184 28.707745 -0.164537 N 1.610065 14.098299 28.010418 -0.394857 N 14.645058 13.747287 26.595649 -0.400597 N 1.063475 15.713993 26.371029 -0.372755 N 14.572278 9.784218 29.673275 -0.172147 N 12.443843 16.268387 22.797228 -0.183014 N 5.030711 4.739566 6.007740 -0.171288 N 1.639771 4.163549 9.588246 -0.367945 N 1.116946 2.457480 11.163937 -0.393080 N 3.021100 2.237843 9.772635 -0.397336 N 12.406711 5.818380 12.002070 -0.171847 N 3.067144 -1.801339 12.863671 -0.173744 N 11.918047 8.615751 13.366551 -0.172101 N 13.513259 12.530178 16.075399 -0.382068 N 0.761959 13.560827 16.554811 -0.377614 N 0.588179 11.873666 14.868487 -0.388760 N 12.299769 15.668793 19.699487 -0.167562 N 5.421345 13.032400 14.503060 -0.161343 N 5.345595 -3.519591 14.308613 -0.177996 N 9.964878 -2.891348 16.286608 -0.378664 N 12.033901 -4.059792 15.991585 -0.377362 N 10.143114 28.309025 14.617046 -0.373678 N 13.155302 -1.186287 19.820179 -0.168151 N 13.459789 25.029068 12.984363 -0.165405 N 12.703771 22.604781 11.046598 -0.174591 N 8.295401 20.886213 9.470907 -0.374654 N 7.050719 18.870374 9.775988 -0.393976 N 9.113801 19.135793 10.855504 -0.391637 N 4.687607 21.174381 6.024503 -0.153378 N 7.456206 14.793580 12.756390 -0.173451 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 10.883090 1.786034 29.141563 0.467168 132.361410 0.32048751E+04 0.11722514E+06 21.193380 18.450754 0.325756 1.862951 0.998410 59.067192 175.585988 0.420386 0.398335 -1.139671 -0.011163 -0.006331 0.002406 0.013057 -0.011576 0.005252 0.002288 0.032465 0.006399 -0.021618 0.001685 0.019933 24.947852 23.565181 5.073407 0.711080 23.219103 5.803095 28.059273 -0.000003 2 Zn 10.486367 20.631553 5.061990 0.454379 132.646757 0.32975400E+04 0.12150510E+06 21.235239 18.725326 0.309780 1.849732 0.998507 59.930772 178.944202 0.416871 0.398749 -1.139112 -0.018235 -0.003324 0.002786 0.018744 0.023493 0.011027 0.013281 0.001327 -0.000304 -0.023647 -0.008937 0.032584 24.383569 27.165459 1.438209 -1.103558 23.728758 5.460355 22.256490 -0.000002 3 Zn 2.759687 31.474867 2.721587 0.448567 137.554093 0.33247996E+04 0.12280914E+06 21.753761 18.806628 0.303656 1.848021 0.998567 60.107340 179.916494 0.415674 0.398922 -1.138551 -0.005074 -0.000425 -0.006344 0.008134 -0.001515 0.002354 -0.002591 0.043184 -0.011949 -0.020048 -0.003804 0.023852 25.859957 25.678574 1.733036 -2.521775 28.990092 -6.727829 22.911206 0.000003 4 Zn 14.051532 4.608242 4.008960 0.452247 138.260574 0.32558682E+04 0.11966926E+06 21.865186 18.643001 0.317296 1.854597 0.998337 59.858732 178.897896 0.416288 0.400310 -1.137235 0.004295 0.002225 -0.013438 0.014282 -0.019449 -0.020016 -0.007165 0.004787 -0.069204 -0.036722 0.003405 0.033317 25.567212 28.773329 -2.242704 0.924624 24.435747 6.570152 23.492561 0.000005 5 Zn 6.826587 15.316272 2.815458 0.442323 137.206658 0.33431739E+04 0.12354886E+06 21.666516 18.836497 0.343671 1.858108 0.998544 60.109090 179.447373 0.416441 0.397990 -1.140224 0.005488 0.003845 -0.007745 0.010241 -0.011227 -0.009623 -0.003650 0.038257 -0.005071 -0.023165 -0.002473 0.025638 25.576573 26.267357 -2.014551 3.578931 27.537612 -5.493141 22.924750 -0.000005 6 Zn 3.858512 6.609735 12.340341 0.469671 133.388850 0.32351422E+04 0.11869604E+06 21.336740 18.566862 0.311437 1.855544 0.998501 59.421931 177.328329 0.417781 0.399590 -1.137955 -0.010931 -0.009147 0.000694 0.014271 -0.018135 -0.005469 0.007243 0.023208 0.032691 -0.027357 0.005096 0.022261 24.859295 23.752123 5.781453 -0.112540 23.721228 4.281889 27.104533 0.000005 7 Zn 13.601783 18.044312 29.182799 0.466104 132.749277 0.31748259E+04 0.11593683E+06 21.264414 18.389670 0.327907 1.861608 0.998379 59.278624 176.488068 0.419900 0.399447 -1.138052 0.007729 -0.012744 0.014682 0.020921 0.024790 0.005030 0.005566 0.039190 -0.014200 -0.029562 -0.005618 0.035181 24.979918 23.373225 -5.803982 -0.971726 23.806738 5.214603 27.759791 0.000005 8 Zn 3.433865 16.368408 20.769616 0.455341 138.421685 0.32224120E+04 0.11816155E+06 21.852325 18.536797 0.314769 1.854272 0.998400 59.783781 178.599406 0.417726 0.399871 -1.137283 -0.008909 -0.001792 -0.009276 0.012986 0.020885 0.012967 -0.004456 -0.008539 -0.058179 -0.029186 -0.002307 0.031493 25.642846 29.796758 2.014105 -0.813287 24.032057 5.995866 23.099722 0.000006 9 Zn 14.773834 10.230985 19.683731 0.455636 139.754316 0.32669950E+04 0.12017423E+06 21.968182 18.645091 0.291971 1.847883 0.998522 59.788852 178.729139 0.417284 0.399036 -1.138203 0.006322 -0.002076 -0.007046 0.009691 -0.006634 -0.007320 0.000801 0.026906 -0.064040 -0.022499 -0.004285 0.026784 26.768921 25.767810 -2.851468 3.744935 29.252806 -8.150369 25.286147 0.000004 10 Zn 10.754612 26.928295 19.703175 0.440260 138.182520 0.33598657E+04 0.12442256E+06 21.832279 18.924048 0.327156 1.852037 0.998588 60.406864 181.007729 0.413801 0.399703 -1.138065 -0.007875 0.006747 -0.011081 0.015176 0.011547 0.003495 -0.007292 0.028561 0.025146 -0.024522 0.010171 0.014350 25.893277 26.556098 2.528363 -3.331831 28.125728 -5.704576 22.998004 -0.000001 11 Zn 6.657709 23.494219 12.154275 0.469855 133.657931 0.32137882E+04 0.11764391E+06 21.334720 18.494733 0.325751 1.861960 0.998342 59.138239 175.920832 0.419222 0.399126 -1.138998 0.007901 -0.004233 -0.005254 0.010390 0.019305 -0.008414 -0.001211 0.038943 -0.041467 -0.021212 -0.014492 0.035704 25.338620 23.716008 -4.465305 0.799596 22.894586 6.507912 29.405266 0.000002 12 Zn 6.906645 -0.483672 21.984239 0.452611 134.631317 0.33320751E+04 0.12307313E+06 21.435170 18.826070 0.311703 1.849889 0.998597 59.984985 179.203965 0.415740 0.398874 -1.139251 0.015069 -0.002496 0.000682 0.015290 -0.020863 -0.004879 0.003138 0.010226 -0.037588 -0.015359 -0.013198 0.028557 24.889907 27.991033 -1.624311 1.430593 23.060110 6.344725 23.618578 -0.000000 13 Zn 3.456590 21.562910 4.383773 0.467168 132.361380 0.32048741E+04 0.11722509E+06 21.193378 18.450751 0.325756 1.862951 0.998410 59.067182 175.585952 0.420386 0.398335 -1.139671 -0.011163 0.006331 -0.002406 0.013057 0.011576 -0.005252 0.002288 0.032465 0.006399 -0.021617 0.001684 0.019933 24.947850 23.565177 -5.073406 -0.711080 23.219101 5.803097 28.059271 -0.000003 14 Zn 3.059867 2.717391 28.463346 0.454379 132.646779 0.32975407E+04 0.12150513E+06 21.235240 18.725327 0.309780 1.849732 0.998507 59.930780 178.944227 0.416871 0.398749 -1.139112 -0.018235 0.003324 -0.002787 0.018744 -0.023493 -0.011027 0.013281 0.001326 -0.000303 -0.023647 -0.008937 0.032583 24.383571 27.165460 -1.438212 1.103556 23.728761 5.460356 22.256492 -0.000002 15 Zn 10.186187 -8.125923 30.803749 0.448567 137.554079 0.33247991E+04 0.12280912E+06 21.753760 18.806626 0.303656 1.848021 0.998567 60.107337 179.916481 0.415674 0.398922 -1.138551 -0.005074 0.000425 0.006344 0.008134 0.001515 -0.002354 -0.002591 0.043184 -0.011949 -0.020048 -0.003804 0.023852 25.859956 25.678570 -1.733038 2.521775 28.990092 -6.727831 22.911206 0.000003 16 Zn 6.625032 18.740702 29.516376 0.452247 138.260582 0.32558685E+04 0.11966927E+06 21.865187 18.643002 0.317296 1.854597 0.998337 59.858734 178.897903 0.416288 0.400310 -1.137235 0.004295 -0.002225 0.013438 0.014283 0.019449 0.020016 -0.007165 0.004788 -0.069204 -0.036722 0.003405 0.033317 25.567213 28.773330 2.242707 -0.924623 24.435748 6.570152 23.492562 0.000005 17 Zn 14.253087 8.032672 30.709878 0.442323 137.206778 0.33431772E+04 0.12354901E+06 21.666527 18.836505 0.343671 1.858108 0.998544 60.109121 179.447485 0.416441 0.397990 -1.140224 0.005488 -0.003845 0.007745 0.010241 0.011227 0.009623 -0.003650 0.038257 -0.005070 -0.023165 -0.002473 0.025638 25.576589 26.267372 2.014553 -3.578936 27.537630 -5.493146 22.924764 -0.000004 18 Zn 11.285012 16.739209 21.184995 0.469671 133.388850 0.32351422E+04 0.11869604E+06 21.336740 18.566861 0.311437 1.855544 0.998501 59.421932 177.328330 0.417781 0.399590 -1.137955 -0.010932 0.009147 -0.000694 0.014271 0.018135 0.005469 0.007243 0.023208 0.032691 -0.027357 0.005096 0.022261 24.859294 23.752122 -5.781453 0.112540 23.721226 4.281888 27.104533 0.000005 19 Zn 6.175283 5.304632 4.342537 0.466104 132.749304 0.31748267E+04 0.11593686E+06 21.264418 18.389673 0.327907 1.861608 0.998379 59.278631 176.488100 0.419899 0.399447 -1.138052 0.007729 0.012744 -0.014682 0.020921 -0.024790 -0.005030 0.005566 0.039190 -0.014200 -0.029562 -0.005618 0.035181 24.979922 23.373229 5.803982 0.971726 23.806741 5.214603 27.759795 0.000005 20 Zn 10.860365 6.980536 12.755720 0.455341 138.421666 0.32224112E+04 0.11816151E+06 21.852323 18.536794 0.314769 1.854272 0.998400 59.783774 178.599376 0.417726 0.399871 -1.137283 -0.008909 0.001792 0.009276 0.012986 -0.020885 -0.012967 -0.004456 -0.008539 -0.058179 -0.029186 -0.002307 0.031493 25.642844 29.796757 -2.014105 0.813286 24.032054 5.995866 23.099721 0.000006 21 Zn 7.347334 13.117959 13.841605 0.455636 139.754281 0.32669941E+04 0.12017419E+06 21.968178 18.645088 0.291971 1.847883 0.998522 59.788843 178.729106 0.417284 0.399036 -1.138203 0.006322 0.002077 0.007046 0.009691 0.006634 0.007320 0.000801 0.026906 -0.064040 -0.022499 -0.004285 0.026784 26.768916 25.767806 2.851468 -3.744934 29.252800 -8.150367 25.286142 0.000004 22 Zn 3.328112 -3.579351 13.822161 0.440260 138.182518 0.33598658E+04 0.12442256E+06 21.832278 18.924048 0.327156 1.852037 0.998588 60.406864 181.007726 0.413801 0.399703 -1.138065 -0.007875 -0.006747 0.011081 0.015176 -0.011547 -0.003495 -0.007292 0.028561 0.025147 -0.024522 0.010171 0.014350 25.893276 26.556099 -2.528367 3.331835 28.125725 -5.704574 22.998004 -0.000001 23 Zn 14.084209 -0.145275 21.371061 0.469855 133.657926 0.32137881E+04 0.11764391E+06 21.334721 18.494733 0.325751 1.861960 0.998342 59.138237 175.920831 0.419222 0.399126 -1.138998 0.007901 0.004233 0.005254 0.010390 -0.019305 0.008414 -0.001211 0.038943 -0.041467 -0.021212 -0.014492 0.035704 25.338620 23.716010 4.465305 -0.799597 22.894586 6.507912 29.405266 0.000002 24 Zn 14.333145 23.832616 11.541097 0.452610 134.631300 0.33320745E+04 0.12307310E+06 21.435170 18.826070 0.311703 1.849889 0.998597 59.984977 179.203942 0.415740 0.398874 -1.139251 0.015069 0.002496 -0.000682 0.015290 0.020863 0.004879 0.003138 0.010226 -0.037588 -0.015359 -0.013198 0.028557 24.889907 27.991033 1.624310 -1.430592 23.060109 6.344725 23.618579 -0.000000 25 H 13.577127 2.316582 30.172802 0.080506 1.217066 0.87944599E+01 0.89906473E+02 1.986431 1.804641 -1.454800 2.169993 0.991091 4.188382 12.642009 0.431440 1.388686 -0.682995 0.023888 -0.025969 -0.028448 0.045324 -0.004784 0.001360 0.008308 0.005792 0.013360 -0.011800 0.002350 0.009450 2.110156 2.002509 -0.341433 -0.419745 1.951727 0.628752 2.376231 -0.000002 26 H 14.688132 3.376600 31.949645 0.123178 1.392578 0.10701878E+02 0.11424830E+03 2.136469 1.970187 -1.557685 2.140593 0.991408 4.050629 12.260685 0.421823 1.360148 -0.690521 0.037661 -0.005180 0.004812 0.038319 -0.002653 -0.001686 -0.001304 0.014951 -0.023540 -0.008499 -0.003463 0.011961 2.220835 3.036531 -0.084328 0.160761 1.755705 0.165075 1.870271 -0.000006 27 H 11.212530 5.040727 33.022456 0.122585 1.148037 0.85667018E+01 0.86935698E+02 1.894482 1.771655 -1.606388 2.109141 0.991762 4.101486 12.301960 0.439284 1.373965 -0.685367 -0.019582 0.025936 0.016183 0.036305 -0.010296 -0.002122 0.000607 0.009832 -0.032521 -0.011077 -0.005914 0.016991 1.965043 1.995032 -0.302108 -0.217533 1.977684 0.429002 1.922411 -0.000003 28 H 10.116378 3.559315 31.433355 0.093162 1.629271 0.12637181E+02 0.14011015E+03 2.344007 2.119034 -1.490618 2.156856 0.991587 4.209321 12.827268 0.414600 1.332469 -0.696670 -0.047722 -0.003431 0.006998 0.048354 -0.004293 -0.007902 0.010781 0.008438 -0.026359 -0.016753 0.000483 0.016270 2.476087 3.613083 0.113865 0.131719 1.876358 0.151896 1.938820 -0.000006 29 H 4.231620 16.497438 3.570448 0.067474 1.667654 0.12854158E+02 0.14211277E+03 2.308162 2.079710 -1.433968 2.160867 0.993432 4.248835 12.633445 0.439059 1.261808 -0.711249 0.006499 0.028179 0.031686 0.042898 -0.008817 -0.006727 0.015814 -0.000497 -0.002517 -0.016037 -0.005427 0.021464 2.443912 2.295632 0.398009 0.600091 2.411747 0.731559 2.624356 -0.000003 30 H 2.043773 16.586137 3.084331 0.128356 1.307196 0.98309902E+01 0.10198543E+03 2.001989 1.854354 -1.272719 2.276248 0.995248 3.740404 10.892436 0.450138 1.311654 -0.702024 -0.018380 0.026791 0.015334 0.035927 -0.004426 -0.000712 0.008494 -0.012323 0.013096 -0.010137 -0.003143 0.013280 2.073402 2.406721 -0.427327 -0.206077 2.031770 0.364642 1.781715 -0.000005 31 H 2.636408 13.818999 0.305081 0.138156 1.248203 0.94293629E+01 0.96282281E+02 1.910989 1.797016 -1.135461 2.350949 0.997117 3.504974 9.949078 0.467078 1.284259 -0.709564 -0.011939 -0.022755 -0.031140 0.040374 -0.003069 -0.001560 0.014509 -0.007962 0.012597 -0.011783 -0.006246 0.018029 1.945416 1.877460 0.158369 0.238864 1.811942 0.440591 2.146845 -0.000009 32 H 4.977240 13.958193 0.868306 0.081468 1.628380 0.12735663E+02 0.13931397E+03 2.233779 2.049690 -1.177929 2.299186 0.996025 3.840822 11.055369 0.452634 1.237047 -0.720749 0.027077 -0.027341 -0.025871 0.046368 -0.003417 0.005533 0.017850 -0.010121 0.012515 -0.017977 -0.003549 0.021526 2.319129 2.622589 -0.574809 -0.484597 2.130921 0.386589 2.203878 -0.000010 33 H 9.780701 18.520218 3.044101 0.095161 1.226468 0.87687655E+01 0.89549577E+02 1.997858 1.804916 -1.458684 2.178772 0.991439 4.087873 12.319263 0.430501 1.393178 -0.682663 -0.047545 0.003877 -0.004937 0.047958 -0.002606 0.006878 0.009842 0.015155 -0.013721 -0.016489 0.003754 0.012735 2.129197 3.154282 -0.119689 0.096366 1.609517 0.087521 1.623791 -0.000003 34 H 10.894676 16.652753 1.981347 0.116196 1.320242 0.10107730E+02 0.10647508E+03 2.048130 1.900483 -1.647340 2.084619 0.991282 4.206674 12.687032 0.433916 1.340003 -0.692454 -0.015247 -0.025017 -0.012333 0.031787 0.000170 0.005658 0.001589 0.002157 -0.019187 -0.009012 0.002160 0.006852 2.128267 2.243224 0.413096 0.278272 2.194400 0.457292 1.947176 -0.000004 35 H 14.391072 18.115510 3.288835 0.121528 1.328477 0.99589722E+01 0.10486728E+03 2.091451 1.913588 -1.608826 2.109560 0.991668 4.169169 12.708463 0.421859 1.378839 -0.685248 0.035888 -0.000713 0.004375 0.036161 0.002611 0.001267 0.004044 0.020962 -0.001795 -0.011843 0.000471 0.011372 2.194209 3.065526 -0.166533 -0.012816 1.831082 0.222275 1.686017 -0.000004 36 H 13.225111 19.779029 4.398524 0.083129 1.280971 0.89933282E+01 0.92406666E+02 2.054449 1.822126 -1.424006 2.180637 0.992191 4.191945 12.663252 0.430582 1.384419 -0.683878 0.027088 0.025283 0.024853 0.044617 0.001286 0.008136 0.007755 0.012105 -0.010668 -0.012900 -0.000570 0.013471 2.241575 2.016440 0.465645 0.374901 2.554250 0.876068 2.154035 -0.000002 37 H 12.085886 22.853610 3.848709 0.095269 1.595333 0.12059001E+02 0.13054561E+03 2.242904 2.023232 -1.099012 2.348204 0.996454 3.739726 10.822271 0.444472 1.272950 -0.713300 -0.015141 0.011132 -0.044754 0.048539 0.009620 -0.001278 -0.012399 -0.013979 0.038491 -0.019070 -0.002609 0.021679 2.354732 2.347026 0.078965 0.811632 1.842859 -0.024250 2.874312 -0.000012 38 H 13.914290 24.188187 4.287890 0.136514 1.243010 0.92278792E+01 0.92912375E+02 1.854188 1.739227 -1.035993 2.398990 0.998075 3.318544 9.094088 0.494871 1.229255 -0.723588 0.009663 0.023996 -0.031025 0.040395 0.000405 0.003707 -0.015368 0.004560 0.040231 -0.017137 -0.004466 0.021603 1.892950 1.705478 0.348553 -0.115273 2.050731 -0.412173 1.922641 -0.000009 39 H 14.364336 22.348732 7.861691 0.135274 1.275144 0.97884551E+01 0.10188571E+03 2.010472 1.885205 -1.315313 2.271406 0.993573 3.721762 11.015024 0.432188 1.361553 -0.692419 0.020343 -0.010183 0.036167 0.042727 0.003082 0.008541 -0.014502 -0.010737 0.030309 -0.018101 -0.003293 0.021395 2.072448 2.063375 0.143071 0.378811 1.630241 0.018123 2.523728 -0.000001 40 H 12.537417 20.974639 7.318581 0.094221 1.548008 0.12030318E+02 0.13100481E+03 2.228486 2.041493 -1.329195 2.233583 0.993941 3.975325 11.785146 0.432958 1.299122 -0.705091 -0.002316 -0.031547 0.035952 0.047887 -0.001605 0.013435 -0.010984 0.004858 0.041300 -0.015684 -0.008507 0.024191 2.321289 2.091999 0.532153 -0.433466 2.423677 -0.508412 2.448191 -0.000002 41 H 4.375694 29.376002 4.247660 0.107053 1.212285 0.85315452E+01 0.84037491E+02 1.804297 1.650538 -0.837085 2.479116 0.999178 3.320396 8.931957 0.519285 1.197443 -0.730039 0.049253 0.004989 -0.004658 0.049724 -0.004235 0.003869 -0.008520 0.023564 -0.035215 -0.017843 -0.001512 0.019355 1.905577 2.363988 0.542246 -0.334198 1.800802 -0.301874 1.551943 0.000000 42 H 3.936045 27.553974 5.571911 0.128111 1.263564 0.94548176E+01 0.95585653E+02 1.848980 1.736540 -1.148962 2.334375 0.997012 3.419965 9.329871 0.506546 1.196045 -0.730021 0.031355 -0.013571 0.016442 0.037916 0.000112 0.009182 -0.000987 0.028356 -0.035598 -0.014470 -0.008090 0.022561 1.900265 1.940262 -0.264053 0.288991 1.957342 -0.447357 1.803190 -0.000002 43 H -0.011882 27.802103 4.767303 0.145063 1.148298 0.83590911E+01 0.81368596E+02 1.694860 1.605805 -1.076696 2.386989 0.997870 3.125759 8.176476 0.543940 1.156798 -0.741354 -0.039891 -0.010936 0.002567 0.041442 -0.000622 0.003535 -0.006390 0.032562 -0.017519 -0.017057 -0.002704 0.019761 1.711612 2.069886 0.270465 -0.074137 1.668312 -0.167490 1.396637 -0.000006 44 H 0.448561 29.733008 3.580506 0.093215 1.504784 0.11181986E+02 0.11843374E+03 2.120413 1.917617 -1.189671 2.306929 0.995268 3.702587 10.495480 0.468936 1.233208 -0.721128 -0.043703 0.018017 -0.015312 0.049690 0.001542 0.002115 -0.006461 0.028860 -0.066434 -0.024275 -0.001377 0.025652 2.261106 2.466436 -0.625988 0.518390 2.304358 -0.571239 2.012525 0.000002 45 H 4.299943 22.122881 10.845446 0.087154 1.499054 0.11968038E+02 0.13081058E+03 2.211248 2.057684 -1.445380 2.177710 0.992200 4.146551 12.518530 0.422397 1.326678 -0.697899 -0.010444 -0.040244 0.022392 0.047223 0.013068 0.005033 -0.000739 -0.014902 -0.014123 -0.014902 -0.002661 0.017562 2.270798 1.825799 -0.063624 0.049700 2.645309 -0.562682 2.341286 0.000001 46 H 2.729981 22.501697 9.128949 0.140810 1.319532 0.10440530E+02 0.11034734E+03 2.053852 1.946069 -1.353537 2.255726 0.993881 3.734113 11.106116 0.426031 1.360270 -0.693160 -0.029250 -0.029159 -0.006306 0.041780 0.011061 0.003569 -0.001186 -0.015142 -0.032284 -0.013355 -0.005443 0.018798 2.101914 2.391504 0.389644 0.273434 2.048456 0.128109 1.865781 -0.000000 47 H 4.769298 25.991365 8.320988 0.142043 1.181076 0.87571223E+01 0.87085809E+02 1.791962 1.694056 -1.074023 2.381546 0.998165 3.290558 8.981862 0.501181 1.228926 -0.723138 0.010552 0.034543 -0.017422 0.040102 0.016021 -0.004069 -0.006382 -0.011764 -0.021576 -0.013492 -0.009091 0.022583 1.821411 1.532987 0.028188 0.110033 2.065160 -0.433266 1.866085 -0.000002 48 H 6.150627 25.467419 10.050896 0.079793 1.705330 0.13356594E+02 0.14914918E+03 2.362117 2.137040 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9.390751 32.657030 0.081469 1.628382 0.12735677E+02 0.13931416E+03 2.233781 2.049691 -1.177928 2.299186 0.996025 3.840824 11.055378 0.452634 1.237047 -0.720749 0.027077 0.027341 0.025871 0.046368 0.003417 -0.005533 0.017850 -0.010120 0.012515 -0.017977 -0.003549 0.021526 2.319131 2.622592 0.574810 0.484598 2.130922 0.386589 2.203879 -0.000010 129 H 2.354201 4.828726 30.481235 0.095161 1.226469 0.87687744E+01 0.89549689E+02 1.997859 1.804916 -1.458684 2.178772 0.991439 4.087875 12.319270 0.430501 1.393178 -0.682663 -0.047545 -0.003877 0.004937 0.047958 0.002606 -0.006878 0.009842 0.015155 -0.013721 -0.016489 0.003754 0.012735 2.129197 3.154283 0.119689 -0.096366 1.609518 0.087521 1.623792 -0.000003 130 H 3.468176 6.696191 31.543989 0.116196 1.320244 0.10107745E+02 0.10647528E+03 2.048132 1.900485 -1.647340 2.084618 0.991282 4.206677 12.687044 0.433916 1.340003 -0.692454 -0.015247 0.025017 0.012333 0.031787 -0.000170 -0.005658 0.001589 0.002157 -0.019187 -0.009012 0.002160 0.006852 2.128269 2.243226 -0.413097 -0.278272 2.194402 0.457293 1.947177 -0.000004 131 H 6.964572 5.233434 30.236501 0.121528 1.328476 0.99589589E+01 0.10486709E+03 2.091449 1.913586 -1.608825 2.109560 0.991668 4.169166 12.708446 0.421859 1.378838 -0.685249 0.035888 0.000713 -0.004374 0.036161 -0.002611 -0.001267 0.004044 0.020962 -0.001795 -0.011843 0.000471 0.011372 2.194206 3.065522 0.166533 0.012816 1.831080 0.222274 1.686015 -0.000004 132 H 5.798611 3.569915 29.126812 0.083129 1.280971 0.89933309E+01 0.92406694E+02 2.054448 1.822126 -1.424006 2.180637 0.992191 4.191945 12.663249 0.430582 1.384419 -0.683878 0.027088 -0.025283 -0.024853 0.044617 -0.001286 -0.008136 0.007755 0.012105 -0.010668 -0.012900 -0.000570 0.013471 2.241575 2.016440 -0.465645 -0.374901 2.554249 0.876067 2.154034 -0.000002 133 H 4.659386 0.495334 29.676627 0.095269 1.595332 0.12058991E+02 0.13054547E+03 2.242903 2.023231 -1.099011 2.348204 0.996454 3.739725 10.822266 0.444472 1.272949 -0.713300 -0.015141 -0.011132 0.044754 0.048539 -0.009620 0.001278 -0.012399 -0.013979 0.038491 -0.019070 -0.002609 0.021679 2.354731 2.347025 -0.078965 -0.811632 1.842858 -0.024250 2.874310 -0.000012 134 H 6.487790 -0.839243 29.237446 0.136514 1.243012 0.92279009E+01 0.92912663E+02 1.854192 1.739231 -1.035993 2.398990 0.998075 3.318547 9.094105 0.494870 1.229257 -0.723588 0.009663 -0.023996 0.031025 0.040395 -0.000406 -0.003707 -0.015368 0.004560 0.040231 -0.017137 -0.004466 0.021603 1.892954 1.705481 -0.348554 0.115273 2.050735 -0.412174 1.922645 -0.000009 135 H 6.937836 1.000212 25.663645 0.135274 1.275145 0.97884576E+01 0.10188575E+03 2.010473 1.885206 -1.315313 2.271406 0.993573 3.721763 11.015028 0.432188 1.361553 -0.692419 0.020343 0.010183 -0.036167 0.042727 -0.003082 -0.008541 -0.014502 -0.010737 0.030309 -0.018101 -0.003293 0.021395 2.072448 2.063376 -0.143071 -0.378811 1.630241 0.018123 2.523729 -0.000001 136 H 5.110917 2.374305 26.206755 0.094221 1.548008 0.12030325E+02 0.13100489E+03 2.228486 2.041493 -1.329195 2.233583 0.993941 3.975326 11.785150 0.432958 1.299122 -0.705091 -0.002316 0.031547 -0.035952 0.047887 0.001604 -0.013435 -0.010984 0.004858 0.041300 -0.015684 -0.008507 0.024191 2.321290 2.092000 -0.532153 0.433466 2.423678 -0.508413 2.448192 -0.000002 137 H 11.802194 -6.027058 29.277676 0.107054 1.212284 0.85315342E+01 0.84037346E+02 1.804294 1.650536 -0.837085 2.479116 0.999178 3.320394 8.931946 0.519286 1.197441 -0.730039 0.049253 -0.004989 0.004658 0.049724 0.004235 -0.003869 -0.008520 0.023564 -0.035215 -0.017843 -0.001512 0.019355 1.905575 2.363984 -0.542245 0.334197 1.800799 -0.301873 1.551941 0.000000 138 H 11.362545 -4.205030 27.953425 0.128111 1.263563 0.94548086E+01 0.95585528E+02 1.848978 1.736538 -1.148962 2.334375 0.997012 3.419964 9.329863 0.506547 1.196044 -0.730021 0.031355 0.013571 -0.016442 0.037916 -0.000112 -0.009182 -0.000987 0.028356 -0.035598 -0.014470 -0.008090 0.022561 1.900263 1.940260 0.264052 -0.288990 1.957340 -0.447356 1.803189 -0.000002 139 H 7.414618 -4.453159 28.758033 0.145062 1.148304 0.83591403E+01 0.81369218E+02 1.694868 1.605812 -1.076697 2.386988 0.997870 3.125764 8.176504 0.543937 1.156802 -0.741354 -0.039891 0.010936 -0.002567 0.041442 0.000622 -0.003535 -0.006390 0.032562 -0.017519 -0.017057 -0.002704 0.019761 1.711620 2.069897 -0.270467 0.074137 1.668320 -0.167492 1.396642 -0.000005 140 H 7.875061 -6.384064 29.944830 0.093215 1.504784 0.11181989E+02 0.11843379E+03 2.120414 1.917618 -1.189671 2.306929 0.995268 3.702588 10.495486 0.468936 1.233208 -0.721128 -0.043703 -0.018017 0.015312 0.049690 -0.001542 -0.002115 -0.006461 0.028860 -0.066434 -0.024275 -0.001377 0.025652 2.261107 2.466437 0.625988 -0.518390 2.304359 -0.571239 2.012526 0.000002 141 H 11.726444 1.226063 22.679890 0.087155 1.499053 0.11968031E+02 0.13081048E+03 2.211247 2.057683 -1.445380 2.177710 0.992200 4.146550 12.518528 0.422397 1.326678 -0.697899 -0.010444 0.040244 -0.022392 0.047223 -0.013068 -0.005033 -0.000739 -0.014902 -0.014123 -0.014902 -0.002661 0.017562 2.270798 1.825798 0.063625 -0.049700 2.645309 -0.562682 2.341286 0.000001 142 H 10.156481 0.847247 24.396387 0.140810 1.319532 0.10440528E+02 0.11034731E+03 2.053852 1.946069 -1.353537 2.255726 0.993881 3.734113 11.106116 0.426031 1.360270 -0.693160 -0.029250 0.029159 0.006306 0.041780 -0.011061 -0.003569 -0.001186 -0.015142 -0.032284 -0.013355 -0.005443 0.018798 2.101914 2.391504 -0.389644 -0.273434 2.048456 0.128109 1.865781 -0.000000 143 H 12.195798 -2.642421 25.204348 0.142043 1.181075 0.87571138E+01 0.87085692E+02 1.791960 1.694055 -1.074022 2.381546 0.998165 3.290557 8.981854 0.501182 1.228924 -0.723138 0.010552 -0.034543 0.017422 0.040102 -0.016021 0.004069 -0.006382 -0.011764 -0.021576 -0.013492 -0.009091 0.022583 1.821409 1.532985 -0.028188 -0.110033 2.065158 -0.433265 1.866083 -0.000002 144 H 13.577127 -2.118475 23.474440 0.079793 1.705329 0.13356587E+02 0.14914909E+03 2.362116 2.137040 -1.430062 2.177684 0.992458 4.165178 12.462851 0.427780 1.282215 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0.97023544E+02 1.879466 1.757819 -1.153817 2.340249 0.997605 3.352413 9.172484 0.498491 1.211367 -0.727415 0.021412 -0.018346 -0.026164 0.038465 0.001535 -0.006225 0.011829 -0.000574 0.041768 -0.014494 -0.005751 0.020245 1.921205 2.141519 -0.292953 -0.282148 1.663937 0.283321 1.958158 0.000006 148 H 12.740903 24.191733 29.549231 0.075781 1.711524 0.13229807E+02 0.14594334E+03 2.281914 2.063925 -1.369070 2.200672 0.993908 4.002890 11.529196 0.459843 1.207440 -0.725921 -0.008781 -0.011317 -0.044432 0.046683 -0.010571 -0.009925 0.006852 0.017108 0.042294 -0.020770 -0.002100 0.022870 2.411802 2.231793 0.112764 0.666557 1.951823 0.381151 3.051790 0.000004 149 H 6.851689 3.174027 2.330011 0.079543 1.460508 0.10970564E+02 0.11775623E+03 2.195860 1.982339 -1.441747 2.172224 0.991917 4.222089 12.783027 0.424808 1.343254 -0.693204 0.043796 -0.006754 -0.003082 0.044421 -0.009443 -0.002994 0.009829 0.004293 -0.029470 -0.015397 -0.001992 0.017389 2.320923 3.381879 -0.048999 0.290211 1.741287 0.145214 1.839602 0.000002 150 H 5.872876 1.824764 0.807961 0.119576 1.125301 0.83186901E+01 0.83963557E+02 1.890502 1.762483 -1.515747 2.155173 0.992085 4.057390 12.213857 0.433355 1.400317 -0.680800 0.022678 -0.025817 -0.011998 0.036397 -0.009602 0.000248 0.002478 0.007503 -0.035068 -0.012346 -0.003859 0.016205 1.962383 1.964766 -0.355512 -0.210249 2.070736 0.451252 1.851645 0.000002 151 H 2.369054 3.695020 1.629331 0.121916 1.181513 0.87202429E+01 0.89220570E+02 1.966019 1.813682 -1.596812 2.117469 0.991150 4.143880 12.633343 0.423199 1.414572 -0.677856 -0.034473 0.005440 -0.000420 0.034902 -0.002324 -0.003272 0.001116 0.008465 -0.014152 -0.005664 -0.002449 0.008113 2.048103 2.809380 -0.083260 0.229939 1.632638 0.135951 1.702291 0.000001 152 H 3.441440 4.864903 3.158087 0.089327 1.341253 0.10023266E+02 0.10507141E+03 2.076126 1.898268 -1.280931 2.261489 0.992735 3.987791 11.889084 0.433405 1.348147 -0.693332 -0.028798 0.028244 0.019517 0.044810 -0.006352 0.003167 0.011151 0.011678 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0.85617387E+04 8.615279 6.618441 -0.101835 1.973486 0.998677 27.498731 80.321658 0.610974 0.438563 -1.040918 0.014657 0.048352 -0.002944 0.050611 0.010859 -0.029899 0.010301 -0.012798 -0.053463 -0.042951 0.017791 0.025159 10.212749 7.713004 -0.295632 4.920760 9.700093 0.162377 13.225151 0.000007 433 C 4.332620 5.613652 6.668189 0.094198 26.551461 0.33168177E+03 0.73569151E+04 7.954652 6.191092 0.059647 2.041084 0.999280 26.428802 76.111686 0.637218 0.433355 -1.043743 -0.001277 -0.037743 -0.018434 0.042024 -0.002117 0.032520 0.015688 0.009409 -0.050444 -0.042195 0.006708 0.035487 9.199683 7.317841 0.706692 -3.809764 9.885316 -0.515335 10.395892 0.000005 434 C 3.537985 5.193555 7.754410 -0.137848 33.889855 0.45533592E+03 0.10906152E+05 9.354488 7.256749 -0.124999 1.943081 0.998603 29.932378 88.881274 0.589635 0.433694 -1.046034 -0.016940 -0.010726 -0.026194 0.032987 -0.002047 0.035670 0.024539 0.004542 -0.020325 -0.045848 0.004438 0.041410 11.109983 9.333539 1.878055 -5.041326 11.036246 -2.043230 12.960165 0.000006 435 C 3.526102 3.877064 8.119836 0.063333 39.369041 0.41606731E+03 0.97040495E+04 10.489544 7.003128 -0.253124 1.943673 0.998756 26.829332 77.581971 0.594107 0.442030 -1.045290 -0.006185 -0.001638 -0.033792 0.034392 0.001636 0.035023 0.000818 0.034007 0.007732 -0.026509 -0.018321 0.044830 14.375746 12.259744 2.072685 -9.036923 12.088215 -3.612067 18.779278 0.000004 436 C 4.326679 3.009640 7.435920 -0.135467 33.908407 0.42653011E+03 0.10027583E+05 9.264091 6.958130 0.037541 1.994044 0.999495 29.388554 85.810868 0.612059 0.425664 -1.053350 -0.018396 0.008010 -0.013262 0.024051 -0.004169 0.042561 0.004466 0.023198 -0.060224 -0.047400 -0.000805 0.048205 11.149572 9.635448 0.150332 -6.335220 9.793831 -0.845692 14.019437 0.000011 437 C 5.131712 3.479810 6.393282 0.081998 27.395172 0.33912546E+03 0.75561394E+04 8.100045 6.233206 0.042095 2.028797 0.999266 26.694215 76.793159 0.639842 0.429629 -1.047069 -0.017757 0.041113 -0.006251 0.045218 -0.006638 0.033423 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24.394523 69.868983 0.599844 0.463201 -1.027263 -0.003143 0.023320 -0.012019 0.026422 0.040009 0.058682 0.040136 0.016989 0.044104 -0.052206 -0.043506 0.095712 15.806929 9.415532 -3.992370 -0.325246 24.565241 -10.281838 13.440013 0.000004 441 C 12.914684 4.897285 12.722865 0.109199 25.806519 0.29840573E+03 0.64277310E+04 7.722840 5.807113 0.241710 2.108748 0.999657 25.395764 71.401380 0.670982 0.423784 -1.052600 -0.001459 0.013128 -0.030189 0.032952 0.039011 0.029971 0.009118 -0.018415 0.004794 -0.048386 -0.004686 0.053072 8.988319 9.663130 -3.812779 -2.838246 8.515109 -0.220267 8.786718 0.000003 442 C 14.018261 4.170297 12.273626 -0.149172 35.493203 0.44233833E+03 0.10461527E+05 9.508467 7.072328 0.056176 1.995823 0.999439 29.464089 85.412341 0.610751 0.424035 -1.057660 -0.005244 0.013994 0.001819 0.015055 0.026782 0.019268 -0.013904 -0.006654 0.022973 -0.042078 0.018036 0.024042 11.413619 13.293561 -5.522506 -4.383269 10.190206 0.757101 10.757091 0.000004 443 C 14.548514 4.421584 11.006368 0.065979 41.007950 0.43082602E+03 0.10101687E+05 10.676727 7.069729 -0.291632 1.923408 0.998582 26.998725 77.411327 0.600453 0.435046 -1.053048 -0.012930 0.023164 0.001670 0.026581 0.024548 0.007652 0.012758 -0.011919 -0.023837 -0.021659 -0.012728 0.034387 14.511973 18.591034 -9.229414 -4.745977 13.433877 1.172014 11.511009 0.000005 444 C 13.975188 5.394060 10.231933 -0.140287 34.830621 0.43028837E+03 0.10151799E+05 9.432684 6.995440 -0.063156 1.959965 0.999301 29.658315 87.134043 0.608725 0.426483 -1.051427 0.011474 0.003379 0.012427 0.017248 0.031464 0.019149 0.002225 -0.028386 0.003084 -0.040616 0.002236 0.038380 11.351119 13.281391 -6.276955 -2.199709 10.495821 0.135417 10.276145 0.000010 445 C 12.899831 6.085669 10.724755 0.069865 29.104121 0.35072495E+03 0.78484116E+04 8.351361 6.286313 0.205921 2.077132 0.999648 26.656247 75.829959 0.647790 0.422529 -1.055749 -0.005483 -0.014765 0.050270 0.052679 0.030329 0.007506 -0.014048 -0.043615 0.054765 -0.049068 0.014876 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0.85998714E+04 8.828876 6.686788 -0.038723 2.003404 0.998256 27.163223 79.273240 0.600489 0.445952 -1.036949 0.037392 -0.035961 -0.017450 0.054734 -0.015509 -0.015481 -0.021165 0.015078 0.055587 -0.038516 0.007863 0.030654 10.424929 12.744455 0.626247 1.348211 11.418802 3.941595 7.111531 0.000004 452 C 11.975974 10.806344 14.402484 -0.151523 35.273647 0.45072239E+03 0.10762802E+05 9.536412 7.182979 -0.102308 1.946804 0.998533 30.066337 88.997267 0.597528 0.429271 -1.049244 0.014421 -0.003651 -0.007758 0.016777 -0.005447 -0.017652 -0.032146 -0.006731 0.047922 -0.037139 -0.004729 0.041868 11.458880 15.307605 2.062480 2.567688 11.475088 3.815447 7.593946 0.000006 453 C 13.373641 10.735498 14.513118 0.066516 38.323023 0.38950422E+03 0.88994916E+04 10.089371 6.664281 -0.141423 1.978128 0.999281 26.178731 73.932978 0.626942 0.427588 -1.058320 -0.012387 -0.008151 -0.017695 0.023086 0.006147 -0.012878 -0.025736 0.004180 0.091313 -0.028558 -0.016600 0.045158 13.549935 15.859403 4.291665 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7.181650 -0.222556 1.968416 0.998397 27.242476 75.815941 0.635836 0.404946 -1.084316 -0.052853 0.094511 0.047661 0.118310 0.043811 0.018224 -0.020266 0.035868 0.026520 -0.062051 0.018586 0.043466 11.214008 13.087610 1.434463 -0.720021 11.124402 5.161407 9.430011 -0.000000 643 N 12.703771 22.604781 11.046598 -0.174591 34.512194 0.48745589E+03 0.11651862E+05 9.076796 7.289675 -0.207484 1.977616 0.997297 27.283449 76.046731 0.626807 0.408801 -1.082042 -0.098031 -0.062834 -0.023747 0.118836 -0.034590 0.001641 -0.003352 -0.053976 0.100093 -0.060555 0.025434 0.035121 10.488521 11.068581 3.738120 2.709099 10.301461 -0.642444 10.095521 -0.000000 644 N 8.295401 20.886213 9.470907 -0.374654 47.255312 0.63592531E+03 0.16207545E+05 11.117720 8.253985 -0.078337 1.970975 0.997644 30.549905 87.256160 0.598195 0.401747 -1.089308 -0.010623 -0.116091 0.054266 0.128588 -0.021496 0.001759 0.087315 0.199491 0.141998 -0.161922 0.073579 0.088343 14.131011 20.106394 2.377683 7.859133 9.912480 0.528731 12.374158 -0.000001 645 N 7.050719 18.870374 9.775988 -0.393976 47.742523 0.58319974E+03 0.14521995E+05 11.089242 7.823044 0.158814 2.045919 0.998642 30.103031 84.536170 0.625074 0.393519 -1.096736 0.117843 0.087654 0.028272 0.149564 -0.119309 -0.047937 -0.024092 -0.082841 0.271957 -0.181945 0.078166 0.103779 14.887826 9.939941 -2.863476 4.747861 17.827581 -9.993146 16.895956 -0.000001 646 N 9.113801 19.135793 10.855504 -0.391637 47.782159 0.58385356E+03 0.14544237E+05 11.106887 7.830433 0.154463 2.046000 0.998609 30.048819 84.437034 0.624339 0.393821 -1.096384 -0.110051 0.054677 -0.084466 0.149115 0.067956 -0.113237 0.070045 -0.100767 0.026942 -0.181635 0.076592 0.105043 14.764584 13.167672 8.382296 -0.545457 22.739401 -4.222027 8.386680 -0.000001 647 N 4.687607 21.174381 6.024503 -0.153378 31.144876 0.43950546E+03 0.10283146E+05 8.540543 6.977438 -0.252978 1.974224 0.996972 26.753759 74.863222 0.630210 0.415393 -1.072909 0.067233 -0.023155 0.084490 0.110431 0.011119 -0.045124 0.028006 -0.009986 -0.048822 -0.063619 0.020313 0.043306 9.660947 8.651561 1.399074 3.956564 10.011149 0.089673 10.320130 -0.000000 648 N 7.456206 14.793580 12.756390 -0.173451 38.933906 0.52510069E+03 0.12772607E+05 9.865886 7.567242 -0.251371 1.958285 0.997741 27.639163 77.421541 0.615751 0.408944 -1.083193 0.013871 0.090274 -0.050082 0.104163 -0.006323 -0.000765 0.005421 0.080391 -0.058148 -0.033086 -0.017316 0.050402 12.426582 11.122329 1.420955 -0.930048 15.889102 -7.286889 10.268313 0.000000 ****************************************************** 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 0.000011 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1346712 The rms potential error without charges in kcal/mol is= 6.70362 The rms potential error with partial charges in kcal/mol is= 1.76605 The RRMSE value at monopole order= 0.26345 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.75317 The RRMSE value at monopole order with cloud penetration is= 0.26153 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63365 The RRMSE value at dipole order= 0.09452 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62118 The RRMSE value at dipole order with cloud penetration= 0.09266 ****************************************************** 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.