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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:27.085477Z",
"structure_string": "Zn50 S50\n1.0\n12.730745 0.127760 0.158478\n0.142963 13.291043 -0.625080\n0.140836 -0.659159 13.926264\nZn S\n50 50\ndirect\n0.328141 0.708752 0.206978 Zn\n0.388513 0.409728 0.481451 Zn\n0.934369 0.912290 0.733378 Zn\n0.621943 0.158444 0.072305 Zn\n0.282255 0.015606 0.424177 Zn\n0.598980 0.949174 0.948368 Zn\n0.770053 0.176124 0.360548 Zn\n0.075090 0.172886 0.312345 Zn\n0.767928 0.464953 0.753362 Zn\n0.814308 0.924948 0.205595 Zn\n0.498677 0.238527 0.868620 Zn\n0.720134 0.667371 0.927030 Zn\n0.200013 0.392542 0.660695 Zn\n0.840552 0.974831 0.977019 Zn\n0.721105 0.765267 0.729441 Zn\n0.715230 0.449618 0.075275 Zn\n0.484286 0.564549 0.015096 Zn\n0.066920 0.098107 0.782391 Zn\n0.206635 0.159297 0.979403 Zn\n0.994198 0.668592 0.835157 Zn\n0.290399 0.928504 0.032024 Zn\n0.171365 0.880720 0.883952 Zn\n0.621517 0.295717 0.574002 Zn\n0.271562 0.823923 0.565947 Zn\n0.901309 0.774926 0.490081 Zn\n0.105718 0.848449 0.051374 Zn\n0.573647 0.416899 0.873043 Zn\n0.964920 0.170102 0.599925 Zn\n0.767218 0.174416 0.799431 Zn\n0.493544 0.336026 0.719824 Zn\n0.781374 0.507325 0.511286 Zn\n0.333890 0.140990 0.733686 Zn\n0.009123 0.118026 0.151891 Zn\n0.439676 0.153493 0.104293 Zn\n0.325494 0.648748 0.736372 Zn\n0.366465 0.740145 0.888696 Zn\n0.716199 0.011635 0.556619 Zn\n0.267060 0.598694 0.415733 Zn\n0.165567 0.586534 0.000047 Zn\n0.206934 0.030691 0.265129 Zn\n0.918963 0.629899 0.132888 Zn\n0.604761 0.904192 0.391102 Zn\n0.273760 0.389520 0.876812 Zn\n0.148866 0.778082 0.323299 Zn\n0.043621 0.599131 0.594199 Zn\n0.895608 0.381433 0.291975 Zn\n0.984198 0.378463 0.806845 Zn\n0.035786 0.368677 0.071646 Zn\n0.423366 0.217048 0.591201 Zn\n0.460090 0.693670 0.443465 Zn\n0.451295 0.863839 0.982339 S\n0.847419 0.222471 0.213256 S\n0.922698 0.603502 0.479508 S\n0.224478 0.044998 0.837325 S\n0.194335 0.613447 0.272094 S\n0.900551 0.054779 0.839541 S\n0.210604 0.860209 0.187379 S\n0.870623 0.766636 0.261528 S\n0.532048 0.972633 0.539150 S\n0.077824 0.251524 0.713662 S\n0.023936 0.693253 0.006318 S\n0.735439 0.840470 0.886846 S\n0.066059 0.801642 0.764594 S\n0.545431 0.406911 0.040899 S\n0.827231 0.627394 0.781780 S\n0.981244 0.480831 0.191185 S\n0.960855 0.955418 0.098205 S\n0.724850 0.290326 0.137295 S\n0.443298 0.730189 0.610452 S\n0.108127 0.434873 0.935943 S\n0.583962 0.739503 0.330800 S\n0.812551 0.348191 0.855119 S\n0.274127 0.088651 0.116242 S\n0.977288 0.841555 0.358357 S\n0.343968 0.269393 0.958141 S\n0.213854 -0.000468 0.590853 S\n0.505311 0.738890 0.199677 S\n0.640274 0.302556 0.398927 S\n0.434333 0.522888 0.387012 S\n0.061016 0.508742 0.722003 S\n0.751648 0.614306 0.077359 S\n0.623306 0.118122 0.890379 S\n0.599279 0.781468 0.611365 S\n0.047810 0.003000 0.602923 S\n0.905236 0.253704 0.473999 S\n0.024055 0.325638 0.400495 S\n0.814431 0.871103 0.612460 S\n0.701330 0.998562 0.092973 S\n0.272535 0.302314 0.522912 S\n0.215457 0.653310 0.576292 S\n0.564029 0.594296 0.868177 S\n0.311514 0.825646 0.404143 S\n0.765032 0.166314 0.628153 S\n0.324564 0.646337 0.034304 S\n0.725864 0.429613 0.365040 S\n0.749956 0.003259 0.366356 S\n0.454103 0.087861 0.465770 S\n0.667142 0.463832 0.623854 S\n0.344914 0.456993 0.747121 S\n0.035025 0.206060 0.018499 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4429827470070293,
"density_atomic": 0.04254288680857062,
"volume": 2350.5692138375093,
"volume_molar": 14.15545867185202,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -336.15386031,
"energy_per_atom": -3.3615386031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.00386031,
"band_gap": 1.2726000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.413000Z",
"spacegroup": 1
}
]
}