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"structure_string": "Zn50 S50\n1.0\n13.394291 -0.174098 -0.018778\n-0.168664 13.930813 0.394010\n-0.007877 0.387700 13.083622\nZn S\n50 50\ndirect\n0.294066 0.309822 0.154770 Zn\n0.521074 0.292258 0.658835 Zn\n0.727119 0.173318 0.655520 Zn\n0.819862 0.979538 0.006111 Zn\n0.310803 0.312357 0.432360 Zn\n0.709609 0.735282 0.235104 Zn\n0.802186 0.983649 0.221322 Zn\n0.992994 0.243169 0.439386 Zn\n0.805864 0.810736 0.749154 Zn\n0.112091 0.001300 0.131102 Zn\n0.557787 0.078824 0.054975 Zn\n0.799479 0.480136 0.863484 Zn\n0.151002 0.467053 0.660598 Zn\n0.865870 0.797927 0.068368 Zn\n0.544282 0.802784 0.655868 Zn\n0.629723 0.296024 0.106944 Zn\n0.533460 0.805821 0.103195 Zn\n0.029247 0.887277 0.790243 Zn\n0.028047 0.341475 0.131688 Zn\n0.025179 0.672505 0.656578 Zn\n0.192896 0.781365 0.204542 Zn\n0.229971 0.790165 0.917554 Zn\n0.814282 0.323558 0.720001 Zn\n0.115561 0.135483 0.504963 Zn\n0.797274 0.609848 0.426630 Zn\n0.981866 0.627365 0.223902 Zn\n0.765824 0.187067 0.851145 Zn\n0.118909 0.408028 0.417106 Zn\n0.709951 0.345550 0.441677 Zn\n0.484670 0.228515 0.855016 Zn\n0.683060 0.058140 0.350348 Zn\n0.342745 0.290900 0.739127 Zn\n0.797468 0.161222 0.228047 Zn\n0.114303 0.115211 0.989225 Zn\n0.580377 0.683017 0.837122 Zn\n0.474732 0.935423 0.896835 Zn\n0.849716 0.866235 0.493324 Zn\n0.100262 0.610265 0.445839 Zn\n0.159977 0.422049 0.930644 Zn\n0.416386 0.100187 0.387475 Zn\n0.070968 0.578510 0.904308 Zn\n0.527681 0.841779 0.367030 Zn\n0.081054 0.294553 0.661355 Zn\n0.198203 0.937843 0.398374 Zn\n0.348696 0.916283 0.696140 Zn\n0.845601 0.405873 0.252700 Zn\n0.979705 0.428987 0.577726 Zn\n0.181613 0.548350 0.072796 Zn\n0.365504 0.119926 0.558733 Zn\n0.368113 0.483363 0.285368 Zn\n0.452455 0.948467 0.064124 S\n0.661711 0.250023 0.275105 S\n0.729633 0.484759 0.340557 S\n0.269146 0.945098 0.851327 S\n0.381753 0.458259 0.448362 S\n0.731129 0.117391 0.014643 S\n0.239184 0.936287 0.234716 S\n0.075321 0.726485 0.321238 S\n0.545906 0.071108 0.806808 S\n0.858186 0.309423 0.539928 S\n0.955194 0.339841 0.837035 S\n0.942895 0.545905 0.791204 S\n0.101539 0.733578 0.824343 S\n0.259710 0.421596 0.789257 S\n0.937469 0.580854 0.519855 S\n0.884165 0.431302 0.079149 S\n0.947163 0.932862 0.143013 S\n0.488661 0.231573 0.034430 S\n0.445754 0.803033 0.804687 S\n0.996330 0.150706 0.717597 S\n0.745961 0.764659 0.412069 S\n0.962951 0.187521 0.864196 S\n0.300559 0.211905 0.300472 S\n0.127615 0.978263 0.538167 S\n0.157599 0.283076 0.038958 S\n0.249817 0.239893 0.593750 S\n0.535523 0.719720 0.260214 S\n0.680361 0.714668 0.698549 S\n0.338993 0.468269 0.122761 S\n0.181564 0.620277 0.596373 S\n0.834172 0.652241 0.146676 S\n0.877650 0.871116 0.893162 S\n0.448877 0.778407 0.515990 S\n0.137443 0.020337 0.809810 S\n0.761773 0.016575 0.631351 S\n0.808521 0.030434 0.477124 S\n0.943274 0.823101 0.638155 S\n0.708854 0.879339 0.119514 S\n0.072511 0.488850 0.209477 S\n0.702789 0.455900 0.721630 S\n0.615258 0.690972 0.012157 S\n0.320682 0.861953 0.535163 S\n0.608099 0.233265 0.533811 S\n0.249676 0.706832 0.070227 S\n0.528610 0.572984 0.956204 S\n0.529182 0.002587 0.312489 S\n0.480762 0.038120 0.662754 S\n0.754577 0.379987 0.004442 S\n0.565830 0.395755 0.775257 S\n0.934995 0.259884 0.267745 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.318305032905364,
"density_atomic": 0.041002318566342476,
"volume": 2438.8864702418773,
"volume_molar": 14.687317621456137,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.50380861,
"energy_per_atom": -3.2850380861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.35380861,
"band_gap": 0.91,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.506000Z",
"spacegroup": 1
},
{
"id": "mp-1244969",
"created_at": "2022-09-04T14:46:52.262642Z",
"structure_string": "Zn50 S50\n1.0\n12.906070 -0.033669 0.165617\n0.007202 14.154507 -0.369354\n0.160312 -0.363254 12.750577\nZn S\n50 50\ndirect\n0.549594 0.932032 0.357142 Zn\n0.153276 0.632044 0.798111 Zn\n0.341406 0.625766 0.552866 Zn\n0.071867 0.283564 0.446823 Zn\n0.473992 0.498626 0.760052 Zn\n0.099195 0.832612 0.826994 Zn\n0.575421 0.145206 0.237945 Zn\n0.765621 0.702596 0.297757 Zn\n0.073182 0.384560 0.619410 Zn\n0.330279 0.255010 0.206263 Zn\n0.037650 0.006306 0.365770 Zn\n0.035849 0.134441 0.222457 Zn\n0.361091 0.807824 0.733531 Zn\n0.835179 0.985354 0.900034 Zn\n0.130514 0.130966 0.967266 Zn\n0.182496 0.811788 0.241324 Zn\n0.218131 0.101960 0.726617 Zn\n0.598259 0.363356 0.125958 Zn\n0.870024 0.262462 0.931930 Zn\n0.506539 0.013252 0.643626 Zn\n0.732169 0.865483 0.510415 Zn\n0.569241 0.647369 0.364681 Zn\n0.563689 0.554507 0.914393 Zn\n0.483974 0.988022 0.877198 Zn\n0.727054 0.127962 0.789283 Zn\n0.793190 0.260108 0.362225 Zn\n0.955264 0.485346 0.119306 Zn\n0.975055 0.964002 0.185464 Zn\n0.669193 0.627925 0.624701 Zn\n0.850005 0.105439 0.635097 Zn\n0.323611 0.050273 0.283901 Zn\n0.626686 0.679871 0.168605 Zn\n0.876877 0.703942 0.788965 Zn\n0.087340 0.402482 0.285672 Zn\n0.323341 0.586227 0.356492 Zn\n0.993849 0.465471 0.903147 Zn\n0.458012 0.526682 0.127967 Zn\n0.208741 0.867681 0.495853 Zn\n0.695980 0.847489 0.818084 Zn\n0.659021 0.265965 0.641796 Zn\n0.244694 0.473959 0.474598 Zn\n0.241014 0.911939 0.971144 Zn\n0.961144 0.763127 0.079714 Zn\n0.050872 0.623387 0.307528 Zn\n0.207243 0.554284 0.066405 Zn\n0.488084 0.900111 0.106893 Zn\n0.817066 0.402102 0.724472 Zn\n0.407229 0.210734 0.919664 Zn\n0.913825 0.585750 0.549545 Zn\n0.725150 0.894508 0.041336 Zn\n0.074150 0.600564 0.955163 S\n0.803237 0.239973 0.538603 S\n0.150310 0.989891 0.843327 S\n0.009825 0.645541 0.688923 S\n0.700873 0.680949 0.799908 S\n0.204161 0.134700 0.155060 S\n0.535145 0.125407 0.808125 S\n0.623387 0.992837 0.502523 S\n0.939973 0.815536 0.911298 S\n0.710441 0.304416 0.820826 S\n0.117442 0.418526 0.113376 S\n0.053095 0.094427 0.643665 S\n0.260413 0.761973 0.873515 S\n0.520838 0.877216 0.745588 S\n0.637387 0.520538 0.072421 S\n0.109676 0.869905 0.097511 S\n0.915964 0.635771 0.195230 S\n0.435634 0.311496 0.068134 S\n0.241806 0.218459 0.860487 S\n0.773515 0.495072 0.592411 S\n0.230619 0.338250 0.362107 S\n0.849811 0.415385 0.000431 S\n0.520272 0.673768 0.541357 S\n0.052106 0.128137 0.489677 S\n0.294795 0.543534 0.719435 S\n0.982086 0.356260 0.767423 S\n0.383041 0.000020 0.019801 S\n0.426717 0.175894 0.326824 S\n0.072820 0.849144 0.386660 S\n0.612876 0.988820 0.201986 S\n0.786340 0.712512 0.478175 S\n0.836990 0.859283 0.180462 S\n0.349819 0.080838 0.595829 S\n0.487788 0.280805 0.617538 S\n0.212486 0.648601 0.237203 S\n0.288584 0.006527 0.467398 S\n0.370027 0.583105 0.001357 S\n0.245428 0.763250 0.610651 S\n0.040400 0.514877 0.431747 S\n0.522540 0.420358 0.602758 S\n0.587650 0.777055 0.037002 S\n0.873946 0.947157 0.574471 S\n0.698084 0.257521 0.210392 S\n0.351722 0.879220 0.238946 S\n0.249915 0.415699 0.641235 S\n0.475334 0.513566 0.301219 S\n0.940510 0.122652 0.982564 S\n0.863168 0.889496 0.721542 S\n0.429596 0.811408 0.356803 S\n0.963283 0.273095 0.294980 S\n",
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"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4776152100871034,
"density_atomic": 0.04297081952417845,
"volume": 2327.1606431367422,
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"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:44.627000Z",
"spacegroup": 1
}
]
}