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{
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{
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{
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{
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{
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.17903183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6356994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.397000Z",
"spacegroup": 1
},
{
"id": "mp-699208",
"created_at": "2022-09-04T14:46:03.777680Z",
"structure_string": "Al12 S18\n1.0\n6.846731 0.000000 0.000000\n3.173885 6.375483 0.000000\n2.309378 1.584307 21.868676\nAl S\n12 18\ndirect\n0.574646 0.561166 0.161257 Al\n0.610379 0.488460 0.711767 Al\n0.899624 0.759606 0.267859 Al\n0.628599 0.093449 0.109847 Al\n0.509601 0.508150 0.536867 Al\n0.181007 0.417273 0.221197 Al\n0.672058 0.036592 0.675765 Al\n0.170077 0.693398 0.732780 Al\n0.103721 0.148417 0.178071 Al\n0.437218 0.136489 0.988615 Al\n0.668851 0.270795 0.330318 Al\n0.993940 0.600390 0.601637 Al\n0.483965 0.857660 0.651891 S\n0.495922 0.368460 0.634796 S\n0.880037 0.985473 0.182424 S\n0.762788 0.052931 0.014270 S\n0.457146 0.518550 0.261843 S\n0.974303 0.417504 0.693541 S\n0.133944 0.258124 0.956372 S\n0.644606 0.495827 0.393976 S\n0.776788 0.935027 0.351343 S\n0.372550 0.433868 0.121971 S\n0.181570 0.570867 0.510977 S\n0.911325 0.461311 0.124323 S\n0.656746 0.130978 0.771803 S\n0.632576 0.767303 0.564498 S\n0.018831 0.878508 0.639918 S\n0.413445 0.915695 0.125727 S\n0.797192 0.333223 0.474182 S\n0.956548 0.904506 0.806044 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 1.5672208424306977,
"density_atomic": 0.03142696248638772,
"volume": 954.5943236796813,
"volume_molar": 19.16233795298681,
"formula_full": "Al12 S18",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -145.31096921,
"energy_per_atom": -4.843698973666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -136.25696921,
"band_gap": 1.0251,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.482000Z",
"spacegroup": 1
}
]
}