HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=51",
"results": [
{
"id": "mp-1245317",
"created_at": "2022-09-04T14:41:24.483422Z",
"structure_string": "Zn50 S50\n1.0\n13.025911 -0.795588 -0.023757\n-0.793356 13.466617 0.123118\n-0.049086 0.116378 13.773969\nZn S\n50 50\ndirect\n0.556755 0.949967 0.330781 Zn\n0.321818 0.617173 0.747905 Zn\n0.396560 0.826661 0.575321 Zn\n0.080659 0.273140 0.366948 Zn\n0.383369 0.219394 0.713834 Zn\n0.071910 0.047301 0.716481 Zn\n0.506359 0.313879 0.106709 Zn\n0.818482 0.740308 0.309815 Zn\n0.944936 0.418990 0.578677 Zn\n0.384670 0.190020 0.984613 Zn\n0.013038 0.000075 0.331448 Zn\n0.101500 0.123936 0.104297 Zn\n0.517246 0.888859 0.731616 Zn\n0.878042 0.180383 0.189953 Zn\n0.089980 0.189285 0.824844 Zn\n0.173825 0.703609 0.431244 Zn\n0.358164 0.970484 0.720529 Zn\n0.681183 0.532771 0.907895 Zn\n0.868826 0.192882 0.015154 Zn\n0.647118 0.108857 0.819956 Zn\n0.717936 0.908396 0.523213 Zn\n0.646190 0.663129 0.244313 Zn\n0.414523 0.610076 0.984852 Zn\n0.434073 0.942711 0.896519 Zn\n0.892562 0.925175 0.919205 Zn\n0.901199 0.149257 0.518588 Zn\n0.764918 0.456165 0.143886 Zn\n0.050315 0.862711 0.144479 Zn\n0.637404 0.660892 0.651560 Zn\n0.866378 0.042382 0.789182 Zn\n0.330354 0.015145 0.223107 Zn\n0.730265 0.821188 0.162848 Zn\n0.911633 0.628481 0.739028 Zn\n0.054195 0.602343 0.242923 Zn\n0.235557 0.462553 0.455839 Zn\n0.847835 0.380434 0.834212 Zn\n0.452984 0.533194 0.173175 Zn\n0.147317 0.805192 0.651264 Zn\n0.725516 0.805828 0.873831 Zn\n0.743570 0.169734 0.679138 Zn\n0.386332 0.399647 0.523147 Zn\n0.191342 0.991709 0.934435 Zn\n0.902083 0.647252 0.061897 Zn\n0.960413 0.739329 0.533553 Zn\n0.245431 0.736450 0.020676 Zn\n0.448873 0.825888 0.173400 Zn\n0.584313 0.397210 0.668971 Zn\n0.577403 0.285592 0.944924 Zn\n0.773035 0.583214 0.503433 Zn\n0.606020 0.095876 0.124373 Zn\n0.267740 0.619848 0.901486 S\n0.817491 0.280221 0.563304 S\n0.192702 0.937261 0.767962 S\n0.963574 0.478336 0.741565 S\n0.736238 0.661957 0.788832 S\n0.163851 0.260240 0.217713 S\n0.450536 0.122986 0.838957 S\n0.703138 0.004383 0.391731 S\n0.812907 0.783186 0.017289 S\n0.664875 0.382550 0.818637 S\n0.237696 0.295670 0.739455 S\n0.056727 0.060421 0.544734 S\n0.426560 0.490743 0.737115 S\n0.608281 0.919557 0.870310 S\n0.574154 0.582838 0.022842 S\n0.081737 0.703806 0.098526 S\n0.874151 0.589505 0.229639 S\n0.351553 0.405069 0.091295 S\n0.205168 0.168037 0.966020 S\n0.614511 0.526837 0.556108 S\n0.201271 0.395493 0.149640 S\n0.835879 0.492363 0.992556 S\n0.572390 0.805448 0.601347 S\n0.201074 0.143909 0.515399 S\n0.349377 0.382432 0.827176 S\n0.919246 0.228245 0.857876 S\n0.315771 0.905665 0.015262 S\n0.647574 0.341726 0.224142 S\n0.110772 0.838105 0.477161 S\n0.435462 0.136056 0.140123 S\n0.794567 0.760221 0.474219 S\n0.910074 0.880717 0.243296 S\n0.396975 0.999178 0.556894 S\n0.699769 0.198788 0.243159 S\n0.197944 0.582817 0.333680 S\n0.294501 0.057754 0.450572 S\n0.362934 0.676491 0.139122 S\n0.271778 0.698055 0.610673 S\n0.937607 0.565508 0.484182 S\n0.482999 0.276202 0.586409 S\n0.601223 0.921791 0.139816 S\n0.977153 0.782051 0.699068 S\n0.686939 0.159027 0.982436 S\n0.153257 0.003991 0.222634 S\n0.092272 0.357234 0.504836 S\n0.554770 0.528649 0.301721 S\n0.033201 0.970056 0.012554 S\n0.829225 0.016093 0.622588 S\n0.389918 0.890626 0.316695 S\n0.944065 0.148822 0.347296 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3618855632962736,
"density_atomic": 0.04154081721931703,
"volume": 2407.2708890642302,
"volume_molar": 14.49692414139514,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.24382169,
"energy_per_atom": -3.3424382169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.09382169,
"band_gap": 1.1525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.772000Z",
"spacegroup": 1
},
{
"id": "mp-554253",
"created_at": "2022-09-04T14:40:39.826745Z",
"structure_string": "Zn26 S26\n1.0\n1.926505 -3.336805 0.000000\n1.926505 3.336805 0.000000\n0.000000 0.000000 81.866875\nZn S\n26 26\ndirect\n0.333333 0.666667 0.153826 Zn\n0.000000 0.000000 0.115387 Zn\n0.666667 0.333333 0.653836 Zn\n0.000000 0.000000 0.230782 Zn\n0.000000 0.000000 0.307702 Zn\n0.666667 0.333333 0.192319 Zn\n0.333333 0.666667 0.269224 Zn\n0.666667 0.333333 0.346166 Zn\n0.333333 0.666667 0.384621 Zn\n0.666667 0.333333 0.923088 Zn\n0.666667 0.333333 0.807692 Zn\n0.666667 0.333333 0.576918 Zn\n0.333333 0.666667 0.730785 Zn\n0.000000 0.000000 0.999990 Zn\n0.333333 0.666667 0.961520 Zn\n0.333333 0.666667 0.615385 Zn\n0.000000 0.000000 0.884623 Zn\n0.333333 0.666667 0.846171 Zn\n0.333333 0.666667 0.038480 Zn\n0.000000 0.000000 0.769236 Zn\n0.000000 0.000000 0.538479 Zn\n0.666667 0.333333 0.423097 Zn\n0.666667 0.333333 0.076924 Zn\n0.000000 0.000000 0.461519 Zn\n0.000000 0.000000 0.692314 Zn\n0.333333 0.666667 0.499990 Zn\n0.000000 0.000000 0.913471 S\n0.666667 0.333333 0.221170 S\n0.666667 0.333333 0.682680 S\n0.666667 0.333333 0.105771 S\n0.000000 0.000000 0.490348 S\n0.333333 0.666667 0.990348 S\n0.000000 0.000000 0.721145 S\n0.333333 0.666667 0.644241 S\n0.333333 0.666667 0.528861 S\n0.000000 0.000000 0.567303 S\n0.333333 0.666667 0.182682 S\n0.666667 0.333333 0.451913 S\n0.333333 0.666667 0.413493 S\n0.666667 0.333333 0.951913 S\n0.000000 0.000000 0.259592 S\n0.333333 0.666667 0.067306 S\n0.666667 0.333333 0.605748 S\n0.000000 0.000000 0.336534 S\n0.333333 0.666667 0.759639 S\n0.000000 0.000000 0.028861 S\n0.333333 0.666667 0.298092 S\n0.333333 0.666667 0.875009 S\n0.666667 0.333333 0.836534 S\n0.666667 0.333333 0.374987 S\n0.000000 0.000000 0.798069 S\n0.000000 0.000000 0.144216 S\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998269436435524,
"density_atomic": 0.04940423364372343,
"volume": 1052.541374793825,
"volume_molar": 12.18952368217756,
"formula_full": "Zn26 S26",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -195.53343951,
"energy_per_atom": -3.7602584521153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.45543951,
"band_gap": 2.0623,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.497000Z",
"spacegroup": 156
},
{
"id": "mp-554999",
"created_at": "2022-09-04T14:45:00.155645Z",
"structure_string": "Zn24 S24\n1.0\n1.926679 -3.337106 0.000000\n1.926679 3.337106 0.000000\n0.000000 0.000000 75.587511\nZn S\n24 24\ndirect\n0.000000 0.000000 0.916668 Zn\n0.666667 0.333333 0.833342 Zn\n0.666667 0.333333 0.333333 Zn\n0.000000 0.000000 0.291671 Zn\n0.000000 0.000000 0.541668 Zn\n0.666667 0.333333 0.083333 Zn\n0.333333 0.666667 0.458342 Zn\n0.000000 0.000000 0.791668 Zn\n0.666667 0.333333 0.583342 Zn\n0.333333 0.666667 0.250011 Zn\n0.666667 0.333333 0.208330 Zn\n0.666667 0.333333 0.749998 Zn\n0.000000 0.000000 0.666668 Zn\n0.333333 0.666667 0.041672 Zn\n0.000000 0.000000 0.125001 Zn\n0.333333 0.666667 0.166668 Zn\n0.666667 0.333333 0.958330 Zn\n0.333333 0.666667 0.374998 Zn\n0.000000 0.000000 0.416668 Zn\n0.333333 0.666667 0.624998 Zn\n0.333333 0.666667 0.708342 Zn\n0.000000 0.000000 0.000010 Zn\n0.666667 0.333333 0.499998 Zn\n0.333333 0.666667 0.875001 Zn\n0.333333 0.666667 0.656225 S\n0.333333 0.666667 0.197893 S\n0.666667 0.333333 0.531225 S\n0.666667 0.333333 0.781225 S\n0.333333 0.666667 0.906248 S\n0.333333 0.666667 0.406226 S\n0.000000 0.000000 0.697939 S\n0.666667 0.333333 0.864578 S\n0.666667 0.333333 0.239602 S\n0.333333 0.666667 0.739578 S\n0.666667 0.333333 0.114579 S\n0.333333 0.666667 0.281247 S\n0.666667 0.333333 0.614578 S\n0.666667 0.333333 0.989602 S\n0.666667 0.333333 0.364579 S\n0.000000 0.000000 0.322915 S\n0.333333 0.666667 0.072916 S\n0.333333 0.666667 0.489578 S\n0.000000 0.000000 0.156248 S\n0.000000 0.000000 0.822938 S\n0.000000 0.000000 0.572939 S\n0.000000 0.000000 0.447939 S\n0.000000 0.000000 0.947893 S\n0.000000 0.000000 0.031247 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9965911420937625,
"density_atomic": 0.04938349596030776,
"volume": 971.9846492556997,
"volume_molar": 12.194642446618861,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.48835638,
"energy_per_atom": -3.76017409125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.41635638,
"band_gap": 2.0197000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.859000Z",
"spacegroup": 156
},
{
"id": "mp-1245062",
"created_at": "2022-09-04T14:39:20.820060Z",
"structure_string": "Zn50 S50\n1.0\n13.267458 0.209941 -0.305277\n0.205095 13.266326 0.145047\n-0.302705 0.152314 13.489062\nZn S\n50 50\ndirect\n0.512142 0.858684 0.339616 Zn\n0.259316 0.607328 0.352269 Zn\n0.205504 0.735883 0.640932 Zn\n0.037370 0.173752 0.411628 Zn\n0.429459 0.518688 0.733078 Zn\n0.413700 0.155018 0.715199 Zn\n0.628075 0.055657 0.329922 Zn\n0.555871 0.683860 0.700337 Zn\n0.209471 0.623578 0.860174 Zn\n0.558178 0.479849 0.490522 Zn\n0.708727 0.683167 0.188075 Zn\n0.708708 0.732662 0.359043 Zn\n0.381145 0.765910 0.125952 Zn\n0.747281 0.119693 0.813748 Zn\n0.019498 0.221429 0.015139 Zn\n0.956546 0.881463 0.477134 Zn\n0.162786 0.277305 0.665865 Zn\n0.765899 0.280986 0.254636 Zn\n0.839268 0.336894 0.986322 Zn\n0.507224 0.086336 0.561877 Zn\n0.774834 0.910573 0.669793 Zn\n0.303982 0.550244 0.545939 Zn\n0.521767 0.647780 0.944297 Zn\n0.378044 0.849247 0.815384 Zn\n0.875405 0.320984 0.742718 Zn\n0.566744 0.246954 0.651118 Zn\n0.498969 0.284150 0.341615 Zn\n0.855503 0.149528 0.041611 Zn\n0.921904 0.621990 0.496324 Zn\n0.161289 0.731467 0.462578 Zn\n0.268258 0.121375 0.482356 Zn\n0.268621 0.821768 0.987170 Zn\n0.972195 0.084968 0.662935 Zn\n0.249554 0.282123 0.204417 Zn\n0.454106 0.538641 0.185200 Zn\n0.141216 0.520857 0.125517 Zn\n0.410837 0.209715 0.022418 Zn\n0.227964 0.788640 0.290484 Zn\n0.948669 0.882003 0.899222 Zn\n0.801334 0.546373 0.740777 Zn\n0.239504 0.421295 0.435015 Zn\n0.399862 0.386083 0.974562 Zn\n0.176220 0.006392 0.106589 Zn\n0.955782 0.648889 0.233762 Zn\n0.029715 0.791055 0.037366 Zn\n0.913262 0.606199 0.947390 Zn\n0.972441 0.384364 0.227548 Zn\n0.232244 0.142757 0.871679 Zn\n0.789027 0.343357 0.499983 Zn\n0.953448 0.695645 0.688997 Zn\n0.847996 0.705234 0.815273 S\n0.750555 0.250559 0.647291 S\n0.294066 0.270758 0.778865 S\n0.982152 0.736637 0.384709 S\n0.899839 0.440938 0.861298 S\n0.260443 0.107137 0.221155 S\n0.368583 0.026470 0.852638 S\n0.660458 0.902529 0.406284 S\n0.852066 0.795840 0.576074 S\n0.876678 0.999433 0.775378 S\n0.514423 0.264580 0.166793 S\n0.173533 0.070517 0.342930 S\n0.210565 0.799670 0.810727 S\n0.627534 0.524683 0.766702 S\n0.645965 0.370616 0.389549 S\n0.112487 0.077127 0.961770 S\n0.907111 0.287044 0.373786 S\n0.535989 0.407952 0.108520 S\n0.088184 0.621529 -0.013591 S\n0.813963 0.512418 0.565601 S\n0.169308 0.274625 0.498343 S\n0.718681 0.217322 0.944416 S\n0.449153 0.410541 0.601220 S\n0.022346 0.224318 0.741329 S\n0.179189 0.550688 0.697470 S\n0.649905 0.532276 0.919765 S\n0.839893 0.046343 0.177096 S\n0.483309 0.119455 0.394245 S\n0.107896 0.864493 0.173963 S\n0.703900 0.127997 0.200359 S\n0.628051 0.650738 0.514389 S\n0.858652 0.684809 0.097063 S\n0.344917 0.031727 0.607521 S\n0.373035 0.543932 0.891834 S\n0.288018 0.607128 0.173577 S\n0.369934 0.881132 0.251791 S\n0.448758 0.575267 0.364952 S\n0.496883 0.704446 0.433675 S\n0.064534 0.521058 0.283127 S\n0.028520 0.544571 0.642904 S\n0.536141 0.784583 0.836103 S\n0.603864 0.031728 0.792985 S\n0.023431 0.028744 0.516544 S\n0.539262 0.679672 0.113908 S\n0.419898 0.037996 0.001493 S\n0.344348 0.376456 0.309644 S\n0.817948 0.401685 0.144137 S\n0.611580 0.964207 0.655837 S\n0.386908 0.671999 0.638359 S\n0.111039 0.342558 0.113866 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.411736356054916,
"density_atomic": 0.04215679376915367,
"volume": 2372.0969044180606,
"volume_molar": 14.285101454765828,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.34630042,
"energy_per_atom": -3.3034630041999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.19630042,
"band_gap": 0.712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.043000Z",
"spacegroup": 1
},
{
"id": "mp-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.377444643154488,
"density_atomic": 0.04173307150052973,
"volume": 2396.181167703668,
"volume_molar": 14.430140278372658,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.01503896,
"energy_per_atom": -3.3201503896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.86503896,
"band_gap": 1.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.620000Z",
"spacegroup": 1
},
{
"id": "mp-1202182",
"created_at": "2022-09-04T14:46:23.033490Z",
"structure_string": "Zn18 S18\n1.0\n-1.937720 -3.356230 0.000000\n1.937720 -3.356230 0.000000\n0.000000 -2.237487 56.502738\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000018 Zn\n0.944435 0.944435 0.166696 Zn\n0.888880 0.888880 0.333361 Zn\n0.833328 0.833328 0.500017 Zn\n0.777774 0.777774 0.666678 Zn\n0.722211 0.722211 0.833368 Zn\n0.648147 0.648147 0.055558 Zn\n0.592580 0.592580 0.222259 Zn\n0.518514 0.518514 0.444459 Zn\n0.481473 0.481473 0.555582 Zn\n0.425920 0.425920 0.722240 Zn\n0.351848 0.351848 0.944456 Zn\n0.296296 0.296296 0.111113 Zn\n0.240731 0.240731 0.277807 Zn\n0.203688 0.203688 0.388936 Zn\n0.129627 0.129627 0.611120 Zn\n0.074062 0.074062 0.777815 Zn\n0.037028 0.037028 0.888916 Zn\n0.986122 0.986122 0.041634 S\n0.930568 0.930568 0.208295 S\n0.875003 0.875003 0.374991 S\n0.819445 0.819445 0.541665 S\n0.763908 0.763908 0.708277 S\n0.708341 0.708341 0.874977 S\n0.634274 0.634274 0.097179 S\n0.578719 0.578719 0.263842 S\n0.504656 0.504656 0.486032 S\n0.467603 0.467603 0.597192 S\n0.412058 0.412058 0.763825 S\n0.337965 0.337965 0.986105 S\n0.282424 0.282424 0.152728 S\n0.226880 0.226880 0.319360 S\n0.189827 0.189827 0.430518 S\n0.115755 0.115755 0.652736 S\n0.060213 0.060213 0.819362 S\n0.023176 0.023176 0.930473 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9643150856882876,
"density_atomic": 0.048984679958258726,
"volume": 734.9236543073599,
"volume_molar": 12.293926928034727,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96416207,
"energy_per_atom": -3.749004501944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.91016207,
"band_gap": 1.993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.458000Z",
"spacegroup": 160
},
{
"id": "mp-554004",
"created_at": "2022-09-04T14:40:20.917753Z",
"structure_string": "Zn28 S28\n1.0\n1.926376 -3.336582 0.000000\n1.926376 3.336582 0.000000\n0.000000 0.000000 88.219590\nZn S\n28 28\ndirect\n0.000000 0.000000 0.071427 Zn\n0.333333 0.666667 0.928589 Zn\n0.333333 0.666667 0.642883 Zn\n0.333333 0.666667 0.214306 Zn\n0.000000 0.000000 0.392860 Zn\n0.666667 0.333333 0.107161 Zn\n0.666667 0.333333 0.464275 Zn\n0.666667 0.333333 0.535739 Zn\n0.333333 0.666667 0.857173 Zn\n0.333333 0.666667 0.785723 Zn\n0.000000 0.000000 0.964299 Zn\n0.666667 0.333333 0.321448 Zn\n0.333333 0.666667 0.142839 Zn\n0.333333 0.666667 0.357127 Zn\n0.333333 0.666667 0.000025 Zn\n0.000000 0.000000 0.607148 Zn\n0.666667 0.333333 0.678563 Zn\n0.000000 0.000000 0.714299 Zn\n0.000000 0.000000 0.821456 Zn\n0.000000 0.000000 0.285715 Zn\n0.666667 0.333333 0.035698 Zn\n0.666667 0.333333 0.892877 Zn\n0.666667 0.333333 0.249984 Zn\n0.000000 0.000000 0.178571 Zn\n0.000000 0.000000 0.500006 Zn\n0.333333 0.666667 0.571416 Zn\n0.333333 0.666667 0.428596 Zn\n0.666667 0.333333 0.750038 Zn\n0.000000 0.000000 0.205376 S\n0.666667 0.333333 0.562490 S\n0.666667 0.333333 0.705322 S\n0.000000 0.000000 0.633953 S\n0.333333 0.666667 0.026774 S\n0.333333 0.666667 0.383883 S\n0.000000 0.000000 0.991099 S\n0.000000 0.000000 0.848256 S\n0.000000 0.000000 0.419665 S\n0.000000 0.000000 0.526810 S\n0.666667 0.333333 0.062452 S\n0.000000 0.000000 0.098231 S\n0.333333 0.666667 0.455348 S\n0.000000 0.000000 0.312518 S\n0.333333 0.666667 0.883913 S\n0.333333 0.666667 0.598173 S\n0.333333 0.666667 0.669636 S\n0.666667 0.333333 0.776797 S\n0.333333 0.666667 0.955331 S\n0.333333 0.666667 0.169595 S\n0.333333 0.666667 0.241057 S\n0.666667 0.333333 0.919673 S\n0.000000 0.000000 0.741105 S\n0.666667 0.333333 0.348200 S\n0.666667 0.333333 0.276739 S\n0.333333 0.666667 0.812480 S\n0.666667 0.333333 0.133912 S\n0.666667 0.333333 0.491031 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996299466200278,
"density_atomic": 0.04937989189504428,
"volume": 1134.0648561772189,
"volume_molar": 12.19553249083637,
"formula_full": "Zn28 S28",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -210.55476546,
"energy_per_atom": -3.7599065260714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.47076546,
"band_gap": 2.0279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.271000Z",
"spacegroup": 156
},
{
"id": "mp-9946",
"created_at": "2022-09-04T14:47:19.792434Z",
"structure_string": "Zn6 S6\n1.0\n1.926490 -3.336779 0.000000\n1.926490 3.336779 0.000000\n0.000000 0.000000 18.903761\nZn S\n6 6\ndirect\n0.333333 0.666667 0.833281 Zn\n0.666667 0.333333 0.333281 Zn\n0.666667 0.333333 0.666778 Zn\n0.333333 0.666667 0.166778 Zn\n0.000000 0.000000 0.500015 Zn\n0.000000 0.000000 0.000015 Zn\n0.333333 0.666667 0.958160 S\n0.666667 0.333333 0.458160 S\n0.666667 0.333333 0.791646 S\n0.333333 0.666667 0.291646 S\n0.000000 0.000000 0.625120 S\n0.000000 0.000000 0.125120 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995919403534714,
"density_atomic": 0.04937519568709048,
"volume": 243.03701145912606,
"volume_molar": 12.196692440804918,
"formula_full": "Zn6 S6",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -45.11512465,
"energy_per_atom": -3.759593720833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.09712465,
"band_gap": 2.0368,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.953000Z",
"spacegroup": 186
},
{
"id": "mp-560725",
"created_at": "2022-09-04T14:43:24.178690Z",
"structure_string": "Zn16 S16\n1.0\n1.926933 -3.337547 0.000000\n1.926933 3.337547 0.000000\n0.000000 0.000000 50.390606\nZn S\n16 16\ndirect\n0.333333 0.666667 0.500005 Zn\n0.333333 0.666667 0.875007 Zn\n0.666667 0.333333 0.187511 Zn\n0.000000 0.000000 0.437498 Zn\n0.333333 0.666667 0.125013 Zn\n0.666667 0.333333 0.000005 Zn\n0.666667 0.333333 0.625013 Zn\n0.000000 0.000000 0.250004 Zn\n0.000000 0.000000 0.937498 Zn\n0.666667 0.333333 0.812501 Zn\n0.333333 0.666667 0.687511 Zn\n0.000000 0.000000 0.750004 Zn\n0.666667 0.333333 0.375007 Zn\n0.000000 0.000000 0.562527 Zn\n0.333333 0.666667 0.312501 Zn\n0.000000 0.000000 0.062527 Zn\n0.666667 0.333333 0.046910 S\n0.000000 0.000000 0.109366 S\n0.333333 0.666667 0.359365 S\n0.666667 0.333333 0.421860 S\n0.666667 0.333333 0.671867 S\n0.333333 0.666667 0.546910 S\n0.666667 0.333333 0.859365 S\n0.000000 0.000000 0.484320 S\n0.000000 0.000000 0.984320 S\n0.000000 0.000000 0.796854 S\n0.333333 0.666667 0.734352 S\n0.000000 0.000000 0.296854 S\n0.333333 0.666667 0.921860 S\n0.000000 0.000000 0.609366 S\n0.333333 0.666667 0.171867 S\n0.666667 0.333333 0.234352 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995620999931173,
"density_atomic": 0.04937150849152155,
"volume": 648.1470989588112,
"volume_molar": 12.197603322236283,
"formula_full": "Zn16 S16",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -120.33651375,
"energy_per_atom": -3.7605160546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.28851375,
"band_gap": 2.0616,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.281000Z",
"spacegroup": 186
},
{
"id": "mp-1244980",
"created_at": "2022-09-04T14:41:28.190632Z",
"structure_string": "Zn50 S50\n1.0\n13.523108 0.512789 -0.311606\n0.611428 13.237389 0.027604\n-0.379339 0.062859 13.579824\nZn S\n50 50\ndirect\n0.920983 0.450821 0.978882 Zn\n0.432946 0.209336 0.142651 Zn\n0.351017 0.000173 0.949870 Zn\n0.939384 0.708109 0.986125 Zn\n0.299028 0.132261 0.719589 Zn\n0.688827 0.752883 0.926780 Zn\n0.850720 0.230635 0.194601 Zn\n0.524335 0.523391 0.376210 Zn\n0.906176 0.637232 0.811140 Zn\n0.152914 0.783530 0.157450 Zn\n0.289193 0.783104 0.282072 Zn\n0.068177 0.147810 0.038118 Zn\n0.343458 0.375195 0.679517 Zn\n0.823229 0.484781 0.371449 Zn\n0.882524 0.261800 0.902124 Zn\n0.413420 0.271685 0.900908 Zn\n0.502590 0.487724 0.044937 Zn\n0.567672 0.172260 0.770092 Zn\n0.993327 0.039605 0.278965 Zn\n0.642446 0.281035 0.011965 Zn\n0.207854 0.063126 0.410296 Zn\n0.006465 0.881025 0.504607 Zn\n0.633565 0.642370 0.130513 Zn\n0.747100 0.010880 0.389837 Zn\n0.614900 0.762970 0.350435 Zn\n0.816072 0.243570 0.439112 Zn\n0.098175 0.959724 0.003933 Zn\n0.946938 0.417693 0.585022 Zn\n0.006671 0.665757 0.495234 Zn\n0.874023 0.151720 0.631596 Zn\n0.245257 0.525674 0.410604 Zn\n0.474642 0.000235 0.365615 Zn\n0.827680 0.753345 0.264903 Zn\n0.159510 0.284102 0.260174 Zn\n0.779378 0.703373 0.547559 Zn\n0.327079 0.748670 0.097222 Zn\n0.548043 0.633015 0.837085 Zn\n0.048729 0.559986 0.152380 Zn\n0.279941 0.793505 0.497023 Zn\n0.376263 0.262097 0.355041 Zn\n0.311542 0.609760 0.663244 Zn\n0.303153 0.810855 0.763071 Zn\n0.119940 0.315065 0.822198 Zn\n0.047259 0.748463 0.790811 Zn\n0.532444 0.928941 0.801458 Zn\n0.822992 0.969325 0.852232 Zn\n0.058354 0.075151 0.849637 Zn\n0.311967 0.545067 0.887555 Zn\n0.292539 0.446785 0.172710 Zn\n0.860468 0.885278 0.157626 Zn\n0.497549 0.760465 0.164240 S\n0.360759 0.971969 0.774366 S\n0.642408 0.557343 0.988518 S\n0.439767 0.528966 0.773778 S\n0.543084 0.343157 0.130948 S\n0.768655 0.339453 0.304553 S\n0.521945 0.795303 0.907045 S\n0.048615 0.025969 0.441874 S\n0.026929 0.192683 0.201513 S\n0.345838 0.566794 0.057817 S\n0.422972 0.214529 0.660570 S\n0.275402 0.376951 0.842662 S\n0.072600 0.764318 0.615694 S\n0.569901 0.316268 0.858966 S\n0.186472 0.700834 0.393237 S\n0.039875 0.314849 0.967958 S\n0.034302 0.916744 0.156773 S\n0.449116 0.121883 0.990565 S\n0.797094 0.207408 0.032208 S\n0.958036 0.255572 0.539416 S\n0.240225 0.482977 0.578412 S\n0.134951 0.166672 0.734122 S\n0.324067 0.930566 0.386057 S\n0.228065 0.230632 0.416498 S\n0.270703 0.280828 0.130756 S\n0.976280 0.458690 0.749270 S\n0.103312 0.671053 0.042568 S\n0.870581 0.789200 0.438639 S\n0.214110 0.677133 0.804826 S\n0.387977 0.440959 0.333419 S\n0.386346 0.754045 0.622100 S\n0.885966 0.566261 0.091257 S\n0.618923 0.909880 0.425339 S\n0.818022 0.044718 0.245687 S\n0.145048 0.468621 0.265386 S\n0.744066 0.119246 0.521894 S\n0.007644 0.906487 0.855752 S\n0.711275 0.627196 0.285339 S\n0.978803 0.508468 0.447775 S\n0.462620 0.700140 0.303518 S\n0.812042 0.846525 0.984252 S\n0.724251 0.655302 0.780293 S\n0.500161 0.153344 0.301711 S\n0.258286 0.874028 0.983628 S\n0.845585 0.425062 0.818583 S\n0.727251 0.780537 0.685902 S\n0.657642 0.019631 0.767647 S\n0.886265 0.124797 0.797423 S\n0.596791 0.524061 0.529129 S\n0.750154 0.532529 0.525132 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.337210928998438,
"density_atomic": 0.04123592746205983,
"volume": 2425.069742689977,
"volume_molar": 14.604111343296022,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -341.6701571,
"energy_per_atom": -3.416701571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.5201571,
"band_gap": 1.3911,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.614000Z",
"spacegroup": 1
},
{
"id": "mp-1196782",
"created_at": "2022-09-04T14:39:20.376672Z",
"structure_string": "Zn18 S18\n1.0\n-1.936990 -3.354965 0.000000\n1.936990 -3.354965 0.000000\n0.000000 -2.236643 56.324724\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000018 Zn\n0.944441 0.944441 0.166677 Zn\n0.888885 0.888885 0.333344 Zn\n0.833328 0.833328 0.500016 Zn\n0.777778 0.777778 0.666667 Zn\n0.722217 0.722217 0.833349 Zn\n0.648151 0.648151 0.055547 Zn\n0.592587 0.592587 0.222238 Zn\n0.537036 0.537036 0.388892 Zn\n0.481473 0.481473 0.555581 Zn\n0.407408 0.407408 0.777776 Zn\n0.351849 0.351849 0.944454 Zn\n0.296299 0.296299 0.111102 Zn\n0.240738 0.240738 0.277787 Zn\n0.185187 0.185187 0.444439 Zn\n0.129626 0.129626 0.611122 Zn\n0.092585 0.092585 0.722244 Zn\n0.037035 0.037035 0.888895 Zn\n0.986118 0.986118 0.041645 S\n0.930562 0.930562 0.208314 S\n0.875009 0.875009 0.374972 S\n0.819457 0.819457 0.541629 S\n0.763885 0.763885 0.708344 S\n0.708349 0.708349 0.874954 S\n0.634270 0.634270 0.097191 S\n0.578712 0.578712 0.263865 S\n0.523161 0.523161 0.430517 S\n0.467607 0.467607 0.597178 S\n0.393530 0.393530 0.819409 S\n0.337961 0.337961 0.986117 S\n0.282418 0.282418 0.152745 S\n0.226861 0.226861 0.319418 S\n0.171312 0.171312 0.486064 S\n0.115770 0.115770 0.652689 S\n0.078710 0.078710 0.763869 S\n0.023179 0.023179 0.930463 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.979843096537789,
"density_atomic": 0.049176550338238666,
"volume": 732.0562290845999,
"volume_molar": 12.245960154950739,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.97523655999998,
"energy_per_atom": -3.7493121266666662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.92123656,
"band_gap": 1.9864,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.268000Z",
"spacegroup": 160
},
{
"id": "mp-561286",
"created_at": "2022-09-04T14:44:24.862402Z",
"structure_string": "Zn20 S20\n1.0\n1.926934 -3.337548 0.000000\n1.926934 3.337548 0.000000\n0.000000 0.000000 62.971045\nZn S\n20 20\ndirect\n0.000000 0.000000 0.400003 Zn\n0.333333 0.666667 0.449998 Zn\n0.666667 0.333333 0.200003 Zn\n0.666667 0.333333 0.650003 Zn\n0.333333 0.666667 0.700003 Zn\n0.000000 0.000000 0.600003 Zn\n0.666667 0.333333 0.949998 Zn\n0.000000 0.000000 0.100003 Zn\n0.666667 0.333333 0.350003 Zn\n0.666667 0.333333 0.050014 Zn\n0.000000 0.000000 0.900003 Zn\n0.333333 0.666667 0.550014 Zn\n0.000000 0.000000 0.250003 Zn\n0.333333 0.666667 0.850003 Zn\n0.000000 0.000000 0.750003 Zn\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.150003 Zn\n0.666667 0.333333 0.800003 Zn\n0.333333 0.666667 0.300003 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.237497 S\n0.666667 0.333333 0.837497 S\n0.333333 0.666667 0.887497 S\n0.333333 0.666667 0.337497 S\n0.000000 0.000000 0.787496 S\n0.666667 0.333333 0.087495 S\n0.333333 0.666667 0.487467 S\n0.000000 0.000000 0.287496 S\n0.000000 0.000000 0.137496 S\n0.666667 0.333333 0.687497 S\n0.333333 0.666667 0.037529 S\n0.666667 0.333333 0.987467 S\n0.666667 0.333333 0.537529 S\n0.666667 0.333333 0.387497 S\n0.333333 0.666667 0.737497 S\n0.333333 0.666667 0.187497 S\n0.000000 0.000000 0.637496 S\n0.333333 0.666667 0.587495 S\n0.000000 0.000000 0.937496 S\n0.000000 0.000000 0.437496 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996709891000088,
"density_atomic": 0.049384963269804114,
"volume": 809.9631416443223,
"volume_molar": 12.194280123484816,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.4222001,
"energy_per_atom": -3.7605550025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.3622001,
"band_gap": 2.0626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.772000Z",
"spacegroup": 186
}
]
}