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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12190",
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"results": [
{
"id": "mp-1195290",
"created_at": "2022-09-04T14:42:02.166147Z",
"structure_string": "Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 P\n0.863255 0.217766 0.875111 P\n0.580088 0.693630 0.685703 P\n0.419912 0.806370 0.185703 P\n0.419912 0.306370 0.314297 P\n0.580088 0.193630 0.814297 P\n0.885436 0.858658 0.612958 P\n0.114564 0.641342 0.112958 P\n0.114564 0.141342 0.387042 P\n0.885436 0.358658 0.887042 P\n0.592170 0.669490 0.603710 P\n0.407830 0.830510 0.103710 P\n0.407830 0.330510 0.396290 P\n0.592170 0.169490 0.896290 P\n0.253014 0.534254 0.673530 H\n0.746986 0.965746 0.173530 H\n0.746986 0.465746 0.326470 H\n0.253014 0.034254 0.826470 H\n0.200881 0.438790 0.644386 H\n0.799119 0.061210 0.144386 H\n0.799119 0.561210 0.355614 H\n0.200881 0.938790 0.855614 H\n0.255390 0.520535 0.605496 H\n0.744610 0.979465 0.105496 H\n0.744610 0.479465 0.394504 H\n0.255390 0.020535 0.894504 H\n0.063671 0.532068 0.543733 H\n0.936329 0.967932 0.043733 H\n0.936329 0.467932 0.456267 H\n0.063671 0.032068 0.956267 H\n0.018801 0.447219 0.584277 H\n0.981199 0.052781 0.084277 H\n0.981199 0.552781 0.415723 H\n0.018801 0.947219 0.915723 H\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 C\n0.030276 0.546406 0.696032 C\n0.969724 0.953594 0.196032 C\n0.969724 0.453594 0.303968 C\n0.030276 0.046406 0.803968 C\n0.306507 0.973743 0.601054 C\n0.693493 0.526257 0.101054 C\n0.693493 0.026257 0.398946 C\n0.306507 0.473743 0.898946 C\n0.413347 0.801009 0.489468 C\n0.586653 0.698991 0.989468 C\n0.586653 0.198991 0.510532 C\n0.413347 0.301009 0.010532 C\n0.188217 0.789776 0.755225 C\n0.811783 0.710224 0.255225 C\n0.811783 0.210224 0.244775 C\n0.188217 0.289776 0.744775 C\n0.405763 0.601490 0.501845 C\n0.594237 0.898510 0.001845 C\n0.594237 0.398510 0.498155 C\n0.405763 0.101490 0.998155 C\n0.345502 0.665230 0.777288 C\n0.654498 0.834770 0.277288 C\n0.654498 0.334770 0.222712 C\n0.345502 0.165230 0.722712 C\n0.123764 0.009324 0.657208 C\n0.876236 0.490676 0.157208 C\n0.876236 0.990676 0.342792 C\n0.123764 0.509324 0.842792 C\n0.222326 0.696834 0.487531 C\n0.777674 0.803166 0.987531 C\n0.777674 0.303166 0.512469 C\n0.222326 0.196834 0.012469 C\n0.120252 0.979625 0.541754 C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.4972454468269762,
"density_atomic": 0.05680278550441748,
"volume": 5703.945627363695,
"volume_molar": 10.601840572645273,
"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
"formula_reduced": "Ga3Si5P10H36C12N4Cl11",
"formula_anonymous": "A3B4C5D10E11F12G36",
"energy": -1662.5520139399998,
"energy_per_atom": -5.1313333763580244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1635.53601394,
"band_gap": 3.1262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
"structure_string": "Sn24 H224 C72 I8 N8\n1.0\n16.570500 -0.000000 0.000000\n0.000000 16.570500 -0.000000\n0.000000 -0.000000 16.570500\nSn H C I N\n24 224 72 8 8\ndirect\n0.536409 0.283729 0.834321 Sn\n0.165679 0.036409 0.216271 Sn\n0.783729 0.665679 0.463591 Sn\n0.036409 0.216271 0.165679 Sn\n0.665679 0.463591 0.783729 Sn\n0.283729 0.834321 0.536409 Sn\n0.463591 0.783729 0.665679 Sn\n0.834321 0.536409 0.283729 Sn\n0.216271 0.165679 0.036409 Sn\n0.963591 0.716271 0.334321 Sn\n0.334321 0.963591 0.716271 Sn\n0.716271 0.334321 0.963591 Sn\n0.462665 0.711989 0.178419 Sn\n0.821581 0.962665 0.788011 Sn\n0.211989 0.321581 0.537335 Sn\n0.962665 0.788011 0.821581 Sn\n0.321581 0.537335 0.211989 Sn\n0.711989 0.178419 0.462665 Sn\n0.537335 0.211989 0.321581 Sn\n0.178419 0.462665 0.711989 Sn\n0.788011 0.821581 0.962665 Sn\n0.037335 0.288011 0.678419 Sn\n0.678419 0.037335 0.288011 Sn\n0.288011 0.678419 0.037335 Sn\n0.691314 0.308686 0.808686 H\n0.191314 0.191314 0.191314 H\n0.808686 0.691314 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"nsites": 336,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 1.8491950967028736,
"density_atomic": 0.07384692878807265,
"volume": 4549.952252777624,
"volume_molar": 8.154896701638677,
"formula_full": "Sn24 H224 C72 I8 N8",
"formula_reduced": "Sn3H28C9IN",
"formula_anonymous": "ABC3D9E28",
"energy": -1644.6256365800002,
"energy_per_atom": -4.894719156488096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1638.70563658,
"band_gap": 2.7628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.555000Z",
"spacegroup": 198
},
{
"id": "mp-1197282",
"created_at": "2022-09-04T14:46:55.244825Z",
"structure_string": "Cu8 Sn24 H216 C72 N8 Cl8\n1.0\n16.324049 0.000000 -0.000000\n-0.000000 16.324049 -0.000000\n-0.000000 -0.000000 16.324049\nCu Sn H C N Cl\n8 24 216 72 8 8\ndirect\n0.231179 0.731179 0.768821 Cu\n0.731179 0.768821 0.231179 Cu\n0.768821 0.231179 0.731179 Cu\n0.268821 0.268821 0.268821 Cu\n0.729906 0.729906 0.729906 Cu\n0.270094 0.229906 0.770094 Cu\n0.229906 0.770094 0.270094 Cu\n0.770094 0.270094 0.229906 Cu\n0.168918 0.544738 0.777463 Sn\n0.222537 0.668918 0.955262 Sn\n0.044738 0.722537 0.831082 Sn\n0.668918 0.955262 0.222537 Sn\n0.722537 0.831082 0.044738 Sn\n0.544738 0.777463 0.168918 Sn\n0.831082 0.044738 0.722537 Sn\n0.777463 0.168918 0.544738 Sn\n0.955262 0.222537 0.668918 Sn\n0.331082 0.455262 0.277463 Sn\n0.277463 0.331082 0.455262 Sn\n0.455262 0.277463 0.331082 Sn\n0.542171 0.718630 0.671095 Sn\n0.328905 0.042171 0.781370 Sn\n0.218630 0.828905 0.457829 Sn\n0.042171 0.781370 0.328905 Sn\n0.828905 0.457829 0.218630 Sn\n0.718630 0.671095 0.542171 Sn\n0.457829 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"nsites": 304,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8497440168087543,
"density_atomic": 0.10225337213155969,
"volume": 2973.0070868359444,
"volume_molar": 5.889429985988026,
"formula_full": "Si4 B8 H200 C84 N8",
"formula_reduced": "SiB2H50C21N2",
"formula_anonymous": "AB2C2D21E50",
"energy": -1653.92830737,
"energy_per_atom": -5.440553642664474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1651.04030737,
"band_gap": 4.3716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0279822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.413000Z",
"spacegroup": 33
},
{
"id": "mp-1204577",
"created_at": "2022-09-04T14:39:08.171172Z",
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"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
"id": "mp-1205289",
"created_at": "2022-09-04T14:43:53.217794Z",
"structure_string": "Rb8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.253207 0.000000\n-15.454639 0.000000 6.689002\n0.043512 0.000000 -17.487956\nRb Si B P H C\n8 16 8 8 216 72\ndirect\n0.938475 0.933523 0.094156 Rb\n0.561525 0.433523 0.594156 Rb\n0.061525 0.066477 0.905844 Rb\n0.438475 0.566477 0.405844 Rb\n0.823755 0.758401 0.811290 Rb\n0.676245 0.258401 0.311290 Rb\n0.176245 0.241599 0.188710 Rb\n0.323755 0.741599 0.688710 Rb\n0.774884 0.937303 0.291139 Si\n0.725116 0.437303 0.791139 Si\n0.225116 0.062697 0.708861 Si\n0.274884 0.562697 0.208861 Si\n0.886421 0.765716 0.189111 Si\n0.613579 0.265716 0.689111 Si\n0.113579 0.234284 0.810889 Si\n0.386421 0.734284 0.310889 Si\n0.129448 0.632732 0.777055 Si\n0.370552 0.132732 0.277055 Si\n0.870552 0.367268 0.222945 Si\n0.629448 0.867268 0.722945 Si\n0.327313 0.629074 0.854098 Si\n0.172687 0.129074 0.354098 Si\n0.672687 0.370926 0.145902 Si\n0.827313 0.870926 0.645902 Si\n0.763931 0.807570 0.998343 B\n0.736069 0.307570 0.498343 B\n0.236069 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"nsites": 328,
"nelements": 6,
"elements": [
"Rb",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Rb-Si",
"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
"volume_molar": 7.065121378921795,
"formula_full": "Rb8 Si16 B8 P8 H216 C72",
"formula_reduced": "RbSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1655.91252405,
"energy_per_atom": -5.048513792835366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1655.91252405,
"band_gap": 2.6448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
},
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
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N\n0.541724 0.720391 0.831612 N\n0.831612 0.541724 0.720391 N\n0.668388 0.458276 0.220391 N\n0.041724 0.779609 0.168388 N\n0.168388 0.041724 0.779609 N\n0.958276 0.279609 0.331612 N\n0.458276 0.220391 0.668388 N\n0.331612 0.958276 0.279609 N\n0.220391 0.668388 0.458276 N\n0.279609 0.331612 0.958276 N\n0.779609 0.168388 0.041724 N\n0.279609 0.168388 0.458276 N\n0.458276 0.279609 0.168388 N\n0.168388 0.458276 0.279609 N\n0.331612 0.541724 0.779609 N\n0.958276 0.220391 0.831612 N\n0.831612 0.958276 0.220391 N\n0.041724 0.720391 0.668388 N\n0.541724 0.779609 0.331612 N\n0.668388 0.041724 0.720391 N\n0.779609 0.331612 0.541724 N\n0.720391 0.668388 0.041724 N\n0.220391 0.831612 0.958276 N\n0.722335 0.669548 0.515478 N\n0.515478 0.722335 0.669548 N\n0.669548 0.515478 0.722335 N\n0.830452 0.484522 0.222335 N\n0.015478 0.777665 0.330452 N\n0.330452 0.015478 0.777665 N\n0.984522 0.277665 0.169548 N\n0.484522 0.222335 0.830452 N\n0.169548 0.984522 0.277665 N\n0.222335 0.830452 0.484522 N\n0.277665 0.169548 0.984522 N\n0.777665 0.330452 0.015478 N\n0.277665 0.330452 0.484522 N\n0.484522 0.277665 0.330452 N\n0.330452 0.484522 0.277665 N\n0.169548 0.515478 0.777665 N\n0.984522 0.222335 0.669548 N\n0.669548 0.984522 0.222335 N\n0.015478 0.722335 0.830452 N\n0.515478 0.777665 0.169548 N\n0.830452 0.015478 0.722335 N\n0.777665 0.169548 0.515478 N\n0.722335 0.830452 0.015478 N\n0.222335 0.669548 0.984522 N\n0.030422 0.630324 0.026135 F\n0.026135 0.030422 0.630324 F\n0.630324 0.026135 0.030422 F\n0.869676 0.973865 0.530422 F\n0.526135 0.469578 0.369676 F\n0.369676 0.526135 0.469578 F\n0.473865 0.969578 0.130324 F\n0.973865 0.530422 0.869676 F\n0.130324 0.473865 0.969578 F\n0.530422 0.869676 0.973865 F\n0.969578 0.130324 0.473865 F\n0.469578 0.369676 0.526135 F\n0.969578 0.369676 0.973865 F\n0.973865 0.969578 0.369676 F\n0.369676 0.973865 0.969578 F\n0.130324 0.026135 0.469578 F\n0.473865 0.530422 0.630324 F\n0.630324 0.473865 0.530422 F\n0.526135 0.030422 0.869676 F\n0.026135 0.469578 0.130324 F\n0.869676 0.526135 0.030422 F\n0.469578 0.130324 0.026135 F\n0.030422 0.869676 0.526135 F\n0.530422 0.630324 0.473865 F\n0.021453 0.631863 0.472579 F\n0.472579 0.021453 0.631863 F\n0.631863 0.472579 0.021453 F\n0.868137 0.527421 0.521453 F\n0.972579 0.478547 0.368137 F\n0.368137 0.972579 0.478547 F\n0.027421 0.978547 0.131863 F\n0.527421 0.521453 0.868137 F\n0.131863 0.027421 0.978547 F\n0.521453 0.868137 0.527421 F\n0.978547 0.131863 0.027421 F\n0.478547 0.368137 0.972579 F\n0.978547 0.368137 0.527421 F\n0.527421 0.978547 0.368137 F\n0.368137 0.527421 0.978547 F\n0.131863 0.472579 0.478547 F\n0.027421 0.521453 0.631863 F\n0.631863 0.027421 0.521453 F\n0.972579 0.021453 0.868137 F\n0.472579 0.478547 0.131863 F\n0.868137 0.972579 0.021453 F\n0.478547 0.131863 0.472579 F\n0.021453 0.868137 0.972579 F\n0.521453 0.631863 0.027421 F\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 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H\n0.553607 0.416122 0.486083 H\n0.946393 0.583878 0.986083 H\n0.053607 0.083878 0.513917 H\n0.446393 0.916122 0.013917 H\n0.512133 0.513243 0.473378 H\n0.987867 0.486757 0.973378 H\n0.012133 0.986757 0.526622 H\n0.487867 0.013243 0.026622 H\n0.418376 0.518537 0.314302 H\n0.081624 0.481463 0.814302 H\n0.918376 0.981463 0.685698 H\n0.581624 0.018537 0.185698 H\n0.357857 0.545688 0.388267 H\n0.142143 0.454312 0.888267 H\n0.857857 0.954312 0.611733 H\n0.642143 0.045688 0.111733 H\n0.318243 0.473794 0.328322 H\n0.181757 0.526206 0.828322 H\n0.818243 0.026206 0.671678 H\n0.681757 0.973794 0.171678 H\n0.637738 0.391262 0.272225 H\n0.862262 0.608738 0.772225 H\n0.137738 0.108738 0.727775 H\n0.362262 0.891262 0.227775 H\n0.566384 0.468337 0.249349 H\n0.933616 0.531663 0.749349 H\n0.066384 0.031663 0.750651 H\n0.433616 0.968337 0.250651 H\n0.619664 0.414781 0.183376 H\n0.880336 0.585219 0.683376 H\n0.119664 0.085219 0.816624 H\n0.380336 0.914781 0.316624 H\n0.434547 0.397420 0.127073 H\n0.065453 0.602580 0.627073 H\n0.934547 0.102580 0.872927 H\n0.565453 0.897420 0.372927 H\n0.381457 0.426723 0.204114 H\n0.118543 0.573277 0.704114 H\n0.881457 0.073277 0.795886 H\n0.618543 0.926723 0.295886 H\n0.363608 0.330582 0.168122 H\n0.136392 0.669418 0.668122 H\n0.863608 0.169418 0.831878 H\n0.636392 0.830582 0.331878 H\n0.591833 0.212363 0.214043 H\n0.908167 0.787637 0.714043 H\n0.091833 0.287637 0.785957 H\n0.408167 0.712363 0.285957 H\n0.559495 0.252813 0.133161 H\n0.940505 0.747187 0.633161 H\n0.059495 0.247187 0.866839 H\n0.440505 0.752813 0.366839 H\n0.487597 0.195981 0.183448 H\n0.012403 0.804019 0.683447 H\n0.987597 0.304019 0.816553 H\n0.512403 0.695981 0.316553 H\n0.861190 0.087619 0.023825 H\n0.638810 0.912381 0.523825 H\n0.361190 0.412381 0.976175 H\n0.138810 0.587619 0.476175 H\n0.853005 0.021744 0.096329 H\n0.646995 0.978256 0.596329 H\n0.353005 0.478256 0.903671 H\n0.146995 0.521744 0.403671 H\n0.903763 0.989996 0.019046 H\n0.596237 0.010004 0.519046 H\n0.403763 0.510004 0.980954 H\n0.096237 0.489996 0.480954 H\n0.008730 0.972347 0.181428 H\n0.491270 0.027653 0.681428 H\n0.508730 0.527653 0.818572 H\n0.991270 0.472347 0.318572 H\n0.108716 0.015997 0.163472 H\n0.391284 0.984003 0.663472 H\n0.608716 0.484003 0.836528 H\n0.891284 0.515997 0.336528 H\n0.064639 0.945447 0.104977 H\n0.435361 0.054553 0.604977 H\n0.564639 0.554553 0.895023 H\n0.935361 0.445447 0.395023 H\n0.042714 0.150800 0.980694 H\n0.457286 0.849200 0.480694 H\n0.542714 0.349200 0.019306 H\n0.957286 0.650800 0.519306 H\n0.082004 0.050948 0.982015 H\n0.417996 0.949052 0.482015 H\n0.582004 0.449052 0.017985 H\n0.917996 0.550948 0.517985 H\n0.130441 0.125820 0.033488 H\n0.369559 0.874180 0.533488 H\n0.630441 0.374180 0.966512 H\n0.869559 0.625820 0.466512 H\n0.762365 0.256192 0.177038 H\n0.737635 0.743808 0.677038 H\n0.262365 0.243808 0.822962 H\n0.237635 0.756192 0.322962 H\n0.759412 0.200764 0.097571 H\n0.740588 0.799236 0.597571 H\n0.259412 0.299236 0.902429 H\n0.240589 0.700764 0.402429 H\n0.735951 0.304050 0.097585 H\n0.764049 0.695950 0.597585 H\n0.235951 0.195950 0.902415 H\n0.264049 0.804050 0.402415 H\n0.891426 0.391782 0.196413 H\n0.608574 0.608218 0.696413 H\n0.391426 0.108218 0.803587 H\n0.108574 0.891782 0.303587 H\n0.874320 0.431931 0.112093 H\n0.625680 0.568069 0.612093 H\n0.374320 0.068069 0.887907 H\n0.125680 0.931931 0.387907 H\n0.977106 0.402887 0.137435 H\n0.522894 0.597113 0.637435 H\n0.477106 0.097113 0.862565 H\n0.022894 0.902887 0.362565 H\n0.867372 0.330178 0.983625 H\n0.632628 0.669822 0.483625 H\n0.367372 0.169822 0.016375 H\n0.132628 0.830178 0.516375 H\n0.897379 0.228617 0.983901 H\n0.602621 0.771383 0.483901 H\n0.397379 0.271383 0.016099 H\n0.102621 0.728617 0.516099 H\n0.974549 0.304835 0.997120 H\n0.525451 0.695165 0.497120 H\n0.474549 0.195165 0.002880 H\n0.025451 0.804835 0.502880 H\n0.064413 0.152058 0.334821 H\n0.435587 0.847942 0.834821 H\n0.564413 0.347942 0.665179 H\n0.935587 0.652058 0.165179 H\n0.040195 0.058604 0.295939 H\n0.459805 0.941396 0.795939 H\n0.540195 0.441396 0.704061 H\n0.959805 0.558604 0.204061 H\n0.986688 0.089167 0.372254 H\n0.513312 0.910833 0.872254 H\n0.486688 0.410833 0.627746 H\n0.013312 0.589167 0.127746 H\n0.856542 0.293566 0.282900 H\n0.643458 0.706434 0.782900 H\n0.356542 0.206434 0.717100 H\n0.143458 0.793566 0.217100 H\n0.953873 0.291260 0.328093 H\n0.546127 0.708740 0.828093 H\n0.453873 0.208740 0.671907 H\n0.046127 0.791260 0.171907 H\n0.864317 0.243024 0.363620 H\n0.635683 0.756976 0.863620 H\n0.364317 0.256976 0.636380 H\n0.135683 0.743024 0.136380 H\n0.849880 0.036239 0.237298 H\n0.650120 0.963761 0.737298 H\n0.349880 0.463761 0.762702 H\n0.150120 0.536239 0.262702 H\n0.781347 0.119978 0.239019 H\n0.718653 0.880022 0.739019 H\n0.281347 0.380022 0.760981 H\n0.218653 0.619978 0.260981 H\n0.815262 0.074807 0.318036 H\n0.684738 0.925193 0.818036 H\n0.315262 0.425193 0.681964 H\n0.184738 0.574807 0.181964 H\n0.525406 0.214763 0.493990 C\n0.974594 0.785237 0.993990 C\n0.025406 0.285237 0.506010 C\n0.474594 0.714763 0.006010 C\n0.659678 0.254202 0.383745 C\n0.840322 0.745798 0.883745 C\n0.159678 0.245798 0.616255 C\n0.340322 0.754202 0.116255 C\n0.540035 0.112980 0.362212 C\n0.959965 0.887020 0.862212 C\n0.040035 0.387020 0.637788 C\n0.459965 0.612980 0.137788 C\n0.351377 0.387322 0.481362 C\n0.148623 0.612678 0.981362 C\n0.851377 0.112678 0.518638 C\n0.648623 0.887322 0.018638 C\n0.526018 0.456228 0.447188 C\n0.973982 0.543772 0.947188 C\n0.026018 0.043772 0.552812 C\n0.473982 0.956228 0.052812 C\n0.375240 0.495556 0.353970 C\n0.124760 0.504444 0.853970 C\n0.875240 0.004444 0.646030 C\n0.624760 0.995556 0.146030 C\n0.589447 0.408941 0.234667 C\n0.910553 0.591059 0.734667 C\n0.089447 0.091059 0.765333 C\n0.410553 0.908941 0.265333 C\n0.411504 0.376233 0.177857 C\n0.088496 0.623767 0.677857 C\n0.911504 0.123767 0.822143 C\n0.588496 0.876233 0.322143 C\n0.538790 0.239584 0.186640 C\n0.961210 0.760416 0.686640 C\n0.038790 0.260416 0.813360 C\n0.461210 0.739584 0.313360 C\n0.894066 0.041347 0.053762 C\n0.605934 0.958653 0.553762 C\n0.394066 0.458653 0.946238 C\n0.105934 0.541347 0.446238 C\n0.049720 0.995340 0.140231 C\n0.450280 0.004660 0.640231 C\n0.549720 0.504660 0.859769 C\n0.950280 0.495340 0.359769 C\n0.069804 0.104369 0.013955 C\n0.430196 0.895631 0.513955 C\n0.569804 0.395631 0.986045 C\n0.930196 0.604369 0.486045 C\n0.776408 0.258176 0.121164 C\n0.723592 0.741824 0.621164 C\n0.276408 0.241824 0.878836 C\n0.223592 0.758176 0.378836 C\n0.910501 0.387341 0.141721 C\n0.589499 0.612659 0.641721 C\n0.410501 0.112659 0.858279 C\n0.089499 0.887341 0.358279 C\n0.909775 0.286717 0.008178 C\n0.590225 0.713283 0.508178 C\n0.409775 0.213283 0.991822 C\n0.090225 0.786717 0.491822 C\n0.013415 0.110388 0.322727 C\n0.486585 0.889612 0.822727 C\n0.513415 0.389612 0.677273 C\n0.986585 0.610388 0.177273 C\n0.897889 0.256361 0.314905 C\n0.602111 0.743639 0.814905 C\n0.397889 0.243639 0.685095 C\n0.102111 0.756361 0.185095 C\n0.834814 0.091683 0.264996 C\n0.665186 0.908317 0.764996 C\n0.334814 0.408317 0.735004 C\n0.165186 0.591683 0.235004 C\n0.166010 0.331765 0.307380 I\n0.333990 0.668235 0.807380 I\n0.666010 0.168235 0.692620 I\n0.833990 0.831765 0.192620 I\n0.271784 0.144596 0.193749 I\n0.228216 0.855404 0.693749 I\n0.771784 0.355404 0.806251 I\n0.728216 0.644596 0.306251 I\n0.172201 0.365140 0.064937 I\n0.327799 0.634860 0.564937 I\n0.672201 0.134860 0.935063 I\n0.827799 0.865140 0.435063 I\n0.272569 0.110288 0.434727 I\n0.227431 0.889712 0.934727 I\n0.772569 0.389712 0.565273 I\n0.727431 0.610288 0.065273 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
}
]
}