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{
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{
"id": "mp-556392",
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"structure_string": "Zn14 S14\n1.0\n1.925830 -3.335635 0.000000\n1.925830 3.335635 0.000000\n0.000000 0.000000 44.098509\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142875 Zn\n0.666667 0.333333 0.071462 Zn\n0.000000 0.000000 0.571440 Zn\n0.333333 0.666667 0.214306 Zn\n0.333333 0.666667 0.785726 Zn\n0.666667 0.333333 0.642887 Zn\n0.666667 0.333333 0.428602 Zn\n0.000000 0.000000 0.857174 Zn\n0.666667 0.333333 0.928579 Zn\n0.000000 0.000000 0.714325 Zn\n0.666667 0.333333 0.285725 Zn\n0.000000 0.000000 0.357153 Zn\n0.333333 0.666667 0.000011 Zn\n0.333333 0.666667 0.500016 Zn\n0.333333 0.666667 0.553551 S\n0.666667 0.333333 0.482120 S\n0.000000 0.000000 0.196412 S\n0.666667 0.333333 0.339227 S\n0.000000 0.000000 0.910691 S\n0.333333 0.666667 0.839311 S\n0.000000 0.000000 0.767802 S\n0.333333 0.666667 0.267840 S\n0.666667 0.333333 0.696480 S\n0.000000 0.000000 0.410738 S\n0.333333 0.666667 0.053597 S\n0.000000 0.000000 0.624947 S\n0.666667 0.333333 0.982082 S\n0.666667 0.333333 0.124980 S\n",
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{
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"spacegroup": 1
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{
"id": "mp-556000",
"created_at": "2022-09-04T14:40:27.489519Z",
"structure_string": "Zn22 S22\n1.0\n1.926472 -3.336748 0.000000\n1.926472 3.336748 0.000000\n0.000000 0.000000 69.261893\nZn S\n22 22\ndirect\n0.000000 0.000000 0.409094 Zn\n0.666667 0.333333 0.681817 Zn\n0.333333 0.666667 0.863619 Zn\n0.666667 0.333333 0.318166 Zn\n0.666667 0.333333 0.954516 Zn\n0.666667 0.333333 0.045478 Zn\n0.333333 0.666667 0.272715 Zn\n0.333333 0.666667 0.136396 Zn\n0.000000 0.000000 0.909096 Zn\n0.666667 0.333333 0.181821 Zn\n0.000000 0.000000 0.090904 Zn\n0.000000 0.000000 0.772720 Zn\n0.666667 0.333333 0.454516 Zn\n0.000000 0.000000 0.590904 Zn\n0.333333 0.666667 0.999996 Zn\n0.000000 0.000000 0.227296 Zn\n0.666667 0.333333 0.545478 Zn\n0.333333 0.666667 0.636392 Zn\n0.666667 0.333333 0.818196 Zn\n0.333333 0.666667 0.499996 Zn\n0.333333 0.666667 0.727305 Zn\n0.333333 0.666667 0.363611 Zn\n0.333333 0.666667 0.761375 S\n0.333333 0.666667 0.534117 S\n0.333333 0.666667 0.306774 S\n0.666667 0.333333 0.079536 S\n0.666667 0.333333 0.352263 S\n0.666667 0.333333 0.488581 S\n0.000000 0.000000 0.943177 S\n0.333333 0.666667 0.670450 S\n0.666667 0.333333 0.852278 S\n0.333333 0.666667 0.897707 S\n0.666667 0.333333 0.715932 S\n0.666667 0.333333 0.579536 S\n0.000000 0.000000 0.261378 S\n0.000000 0.000000 0.625000 S\n0.333333 0.666667 0.170474 S\n0.000000 0.000000 0.443177 S\n0.666667 0.333333 0.215907 S\n0.666667 0.333333 0.988581 S\n0.333333 0.666667 0.397699 S\n0.000000 0.000000 0.125000 S\n0.333333 0.666667 0.034117 S\n0.000000 0.000000 0.806805 S\n",
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},
{
"id": "mp-1245194",
"created_at": "2022-09-04T14:44:21.224689Z",
"structure_string": "Zn50 S50\n1.0\n13.020097 0.521879 0.184124\n0.540779 13.474172 0.827948\n0.194326 0.787727 14.477898\nZn S\n50 50\ndirect\n0.558033 0.950972 0.376042 Zn\n0.147438 0.609715 0.625182 Zn\n0.385402 0.667296 0.470216 Zn\n0.923926 0.321682 0.278158 Zn\n0.355363 0.558668 0.933087 Zn\n0.244490 0.002641 0.687648 Zn\n0.739380 0.095714 0.237642 Zn\n0.653730 0.532521 0.448436 Zn\n0.081655 0.413246 0.802080 Zn\n0.392276 0.225967 0.528452 Zn\n0.027492 0.889591 0.235179 Zn\n0.136491 0.004252 0.276991 Zn\n0.323955 0.841516 0.013258 Zn\n0.865940 -0.000458 0.019101 Zn\n0.032901 0.262407 0.041631 Zn\n0.188971 0.719009 0.010638 Zn\n0.074483 0.158439 0.752696 Zn\n0.621174 0.358498 0.193451 Zn\n0.877804 0.298734 0.805644 Zn\n0.512711 0.002445 0.602055 Zn\n0.642284 0.772113 0.487364 Zn\n0.397187 0.450875 0.345817 Zn\n0.611088 0.606229 0.926252 Zn\n0.373660 0.987275 0.891108 Zn\n0.648195 0.049457 0.775164 Zn\n0.651865 0.301031 0.409986 Zn\n0.788720 0.589266 0.168072 Zn\n0.976033 0.050563 0.871642 Zn\n0.862171 0.627778 0.570817 Zn\n0.887123 0.109313 0.718217 Zn\n0.232187 0.034719 0.438343 Zn\n0.571418 0.758732 0.055652 Zn\n0.999285 0.829230 0.720533 Zn\n0.197692 0.236981 0.285128 Zn\n0.443498 0.741869 0.252852 Zn\n0.209334 0.538343 0.110831 Zn\n0.495708 0.426439 0.083639 Zn\n0.107270 0.794913 0.470353 Zn\n0.837633 0.912220 0.882848 Zn\n0.665706 0.258961 0.623961 Zn\n0.159259 0.401885 0.530606 Zn\n0.194479 0.118218 0.937265 Zn\n0.192127 0.894210 0.900035 Zn\n0.942300 0.592815 0.362668 Zn\n0.175362 0.641538 0.237538 Zn\n0.703749 0.879212 0.197318 Zn\n0.848431 0.418909 0.952037 Zn\n0.338211 0.253003 0.921130 Zn\n0.913672 0.358378 0.521444 Zn\n0.810889 0.696669 0.922721 Zn\n0.184723 0.569551 0.943182 S\n0.568987 0.188867 0.522021 S\n0.241901 0.139282 0.769844 S\n-0.002150 0.720074 0.606318 S\n0.728526 0.604718 0.682559 S\n0.286531 0.078404 0.289295 S\n0.483304 0.031338 0.757069 S\n0.644320 0.939720 0.512126 S\n0.955735 0.772610 0.881333 S\n0.727793 0.195637 0.764741 S\n0.316076 0.389265 0.111952 S\n0.973075 0.240077 0.426130 S\n0.171161 0.864197 0.750254 S\n0.593449 0.669090 0.625074 S\n0.579319 0.451278 0.331274 S\n0.084413 -0.000079 0.994049 S\n0.919666 0.498913 0.241565 S\n0.602640 0.492930 0.821680 S\n0.151633 0.301454 0.927100 S\n0.738178 0.378783 0.524695 S\n0.129576 0.259491 0.441299 S\n0.770639 0.550131 0.016593 S\n0.519092 0.562348 0.557036 S\n0.963338 0.261616 0.665726 S\n0.192181 0.450154 0.682963 S\n0.909937 0.467190 0.805996 S\n0.357473 0.104183 0.004293 S\n0.592762 0.015124 0.229476 S\n0.049389 0.725852 0.326884 S\n0.852451 0.967197 0.177857 S\n0.769752 0.658880 0.429408 S\n0.670164 0.718620 0.191064 S\n0.339744 0.058970 0.555744 S\n0.477975 0.429739 0.895529 S\n0.339056 0.620823 0.320698 S\n0.079117 0.966916 0.450346 S\n0.472623 0.604597 0.033748 S\n0.251273 0.725555 0.554675 S\n-0.003276 0.502856 0.503263 S\n0.337264 0.386738 0.493576 S\n0.646433 0.777696 0.909229 S\n0.753321 0.911568 0.741086 S\n0.753121 0.251825 0.275905 S\n0.439779 0.853508 0.122257 S\n0.432739 0.332172 0.808601 S\n0.340553 0.334550 0.251129 S\n0.875090 0.246279 0.972012 S\n0.874912 0.962338 0.652817 S\n0.490421 0.796079 0.391645 S\n0.048732 0.233287 0.195686 S\n",
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},
{
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"id": "mp-1245319",
"created_at": "2022-09-04T14:45:23.803496Z",
"structure_string": "Zn50 S50\n1.0\n12.765231 -0.031592 0.259909\n-0.018742 12.898232 -0.510633\n0.251933 -0.503399 14.397244\nZn S\n50 50\ndirect\n0.357832 0.768152 0.924097 Zn\n0.344419 0.309510 0.227144 Zn\n0.518849 0.402434 0.070817 Zn\n0.616180 0.309347 0.722175 Zn\n0.169218 0.117071 0.195702 Zn\n0.893310 0.362564 0.643252 Zn\n0.380502 0.932564 0.760125 Zn\n0.691953 0.164667 0.180104 Zn\n0.191642 0.129817 0.895087 Zn\n0.617345 0.875862 0.784940 Zn\n0.840908 0.446143 0.427028 Zn\n0.596179 0.844876 0.212475 Zn\n0.853866 0.746005 0.990119 Zn\n0.863868 0.985465 0.089052 Zn\n0.200886 0.632432 0.098940 Zn\n0.698057 0.532234 0.933909 Zn\n0.164311 0.154923 0.609508 Zn\n0.991676 0.776246 0.234655 Zn\n0.027962 0.984674 0.412185 Zn\n0.956564 0.016889 0.722858 Zn\n0.007604 0.350205 0.012524 Zn\n0.729075 0.094809 0.536265 Zn\n0.944518 0.323744 0.168364 Zn\n0.478367 0.198975 0.514601 Zn\n0.432978 0.032987 0.032172 Zn\n0.183483 0.763349 0.592361 Zn\n0.829445 0.959933 0.832590 Zn\n0.534441 0.688055 0.125231 Zn\n0.622013 0.024835 0.032044 Zn\n0.719084 0.916416 0.485780 Zn\n0.322509 0.846346 0.161792 Zn\n0.057409 0.470201 0.601046 Zn\n0.392659 0.776576 0.326967 Zn\n0.212293 0.281816 0.409965 Zn\n0.328352 0.053913 0.372520 Zn\n0.753060 0.661214 0.275578 Zn\n0.653914 0.374484 0.252411 Zn\n0.671719 0.525048 0.630885 Zn\n0.036396 0.330467 0.750560 Zn\n0.511588 0.538637 0.373196 Zn\n0.219345 0.531557 0.360194 Zn\n0.304154 0.477945 0.603875 Zn\n0.457519 0.229992 0.888088 Zn\n0.884797 0.611008 0.158183 Zn\n0.637687 0.060053 0.830033 Zn\n0.016902 0.670093 0.729993 Zn\n0.949847 0.544903 0.847497 Zn\n0.821599 0.656472 0.758261 Zn\n0.350549 0.487398 0.901668 Zn\n0.968024 0.725225 0.494004 Zn\n0.677277 0.821035 0.625790 S\n0.012470 0.121462 0.120826 S\n0.320000 0.901886 0.608759 S\n0.040489 0.157204 0.982783 S\n0.185438 0.328842 0.566062 S\n0.328959 0.155610 0.139759 S\n0.179584 0.376233 0.283767 S\n0.960678 0.838739 0.084892 S\n0.681803 0.309153 0.098664 S\n0.770359 0.480123 0.789278 S\n0.580401 0.164470 0.624549 S\n0.545500 0.474317 0.742890 S\n0.396748 0.222524 0.388505 S\n0.248478 0.629092 0.943533 S\n0.359009 0.525137 0.461282 S\n0.883225 0.296144 0.324670 S\n0.455799 0.780321 0.789889 S\n0.352407 0.668716 0.190945 S\n0.013366 0.814268 0.637114 S\n0.757318 0.680350 0.608363 S\n0.856807 0.569161 0.001032 S\n0.886262 0.188587 0.556851 S\n0.788499 0.063932 0.969289 S\n0.147974 0.107076 0.356136 S\n0.539340 0.562620 0.999166 S\n0.096131 0.158490 0.761693 S\n0.694983 0.516298 0.353826 S\n0.152999 0.701128 0.423295 S\n0.368855 0.345872 0.986201 S\n0.748206 0.381131 0.554905 S\n0.074189 0.427625 0.883244 S\n0.762481 0.789296 0.863907 S\n0.515730 0.720969 0.424192 S\n0.987350 0.541291 0.472238 S\n0.157667 0.869128 0.247904 S\n0.179698 0.604307 0.665893 S\n0.708115 0.989625 0.184812 S\n0.632813 0.237236 0.861766 S\n0.385965 0.429797 0.735833 S\n0.650115 0.793216 0.368360 S\n0.476930 0.429362 0.234684 S\n0.358595 0.079013 0.861687 S\n0.211900 0.839796 0.377940 S\n0.430309 0.939059 0.272706 S\n0.730818 0.234328 0.332665 S\n0.303051 0.904695 0.021354 S\n0.997081 0.069838 0.564928 S\n0.918276 0.844252 0.383458 S\n0.303172 0.044711 0.548779 S\n0.060466 0.606449 0.197651 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4200038181328676,
"density_atomic": 0.042258949873096446,
"volume": 2366.362635614463,
"volume_molar": 14.250568880874887,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.55026794,
"energy_per_atom": -3.3255026794000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.40026794,
"band_gap": 1.4092999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.079000Z",
"spacegroup": 1
}
]
}