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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.397000Z",
"spacegroup": 2
},
{
"id": "mp-1198156",
"created_at": "2022-09-04T14:45:18.682707Z",
"structure_string": "Zr5 Tl20 S20\n1.0\n9.280547 0.000000 0.000000\n-0.006063 9.280918 0.000000\n-4.048551 -3.861250 14.839073\nZr Tl S\n5 20 20\ndirect\n0.984095 0.317639 0.400398 Zr\n0.015905 0.682361 0.599602 Zr\n0.826293 0.691017 0.800629 Zr\n0.173707 0.308983 0.199371 Zr\n0.000000 0.500000 0.000000 Zr\n0.958092 0.922123 0.200259 Tl\n0.041908 0.077877 0.799741 Tl\n0.787996 0.284196 0.598777 Tl\n0.212004 0.715804 0.401223 Tl\n0.787230 0.915090 0.405244 Tl\n0.212770 0.084910 0.594756 Tl\n0.780728 0.541545 0.203098 Tl\n0.219272 0.458455 0.796902 Tl\n0.626697 0.898905 0.611708 Tl\n0.373303 0.101095 0.388292 Tl\n0.617132 0.302480 0.809338 Tl\n0.382868 0.697520 0.190662 Tl\n0.589082 0.529019 0.400237 Tl\n0.410918 0.470981 0.599763 Tl\n0.419809 0.892519 0.797448 Tl\n0.580191 0.107481 0.202552 Tl\n0.390185 0.286762 0.003197 Tl\n0.609815 0.713238 0.996803 Tl\n0.218787 0.895170 0.993085 Tl\n0.781213 0.104830 0.006915 Tl\n0.936529 0.945126 0.596784 S\n0.063471 0.054874 0.403216 S\n0.931154 0.602136 0.423208 S\n0.068846 0.397864 0.576792 S\n0.925406 0.763597 0.978211 S\n0.074594 0.236403 0.021789 S\n0.913128 0.422530 0.822942 S\n0.086872 0.577470 0.177058 S\n0.759608 0.957477 0.805757 S\n0.240392 0.042523 0.194243 S\n0.751293 0.613349 0.623873 S\n0.248707 0.386651 0.376127 S\n0.561647 0.617568 0.801669 S\n0.438353 0.382432 0.198331 S\n0.282267 0.755424 0.603957 S\n0.717733 0.244576 0.396043 S\n0.268725 0.571393 0.997267 S\n0.731275 0.428607 0.002733 S\n0.092085 0.738874 0.775757 S\n0.907915 0.261126 0.224243 S\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Zr",
"Tl",
"S"
],
"chemical_system": "S-Tl-Zr",
"density": 6.736491716535584,
"density_atomic": 0.03520799001560793,
"volume": 1278.1189718598307,
"volume_molar": 17.104471903480846,
"formula_full": "Zr5 Tl20 S20",
"formula_reduced": "Zr(TlS)4",
"formula_anonymous": "AB4C4",
"energy": -218.08654797,
"energy_per_atom": -4.846367732666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.02654797,
"band_gap": 1.5449000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.584000Z",
"spacegroup": 2
}
]
}