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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.2931453,
"band_gap": 0.5957999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.173000Z",
"spacegroup": 62
},
{
"id": "mp-18344",
"created_at": "2022-09-04T14:45:36.783089Z",
"structure_string": "Ta4 Tl8 S22\n1.0\n-8.210356 0.000000 0.000000\n0.818262 9.159845 0.000000\n-0.188607 -4.112402 -12.850408\nTa Tl S\n4 8 22\ndirect\n0.333592 0.887712 0.191678 Ta\n0.666408 0.112288 0.808322 Ta\n0.125965 0.641300 0.306558 Ta\n0.874035 0.358700 0.693442 Ta\n0.230924 0.577822 0.585112 Tl\n0.769076 0.422178 0.414888 Tl\n0.498392 0.739050 0.890889 Tl\n0.501608 0.260950 0.109111 Tl\n0.212481 0.034070 0.575349 Tl\n0.787519 0.965930 0.424651 Tl\n0.046371 0.240662 0.976100 Tl\n0.953629 0.759338 0.023900 Tl\n0.004057 0.288557 0.534388 S\n0.995943 0.711443 0.465612 S\n0.385211 0.811382 0.371889 S\n0.614789 0.188618 0.628111 S\n0.048301 0.364003 0.248971 S\n0.951699 0.635997 0.751029 S\n0.096993 0.506226 0.811683 S\n0.903007 0.493774 0.188317 S\n0.389590 0.578030 0.354198 S\n0.610410 0.421970 0.645802 S\n0.362650 0.129533 0.332125 S\n0.637350 0.870467 0.667875 S\n0.727013 0.043699 0.953867 S\n0.272987 0.956301 0.046133 S\n0.514810 0.685385 0.119925 S\n0.485190 0.314615 0.880075 S\n0.730610 0.395928 0.885147 S\n0.269390 0.604072 0.114853 S\n0.952826 0.135170 0.746639 S\n0.047174 0.864830 0.253361 S\n0.580552 0.068485 0.254604 S\n0.419448 0.931515 0.745396 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"S"
],
"chemical_system": "S-Ta-Tl",
"density": 5.265160768504962,
"density_atomic": 0.035181300313954174,
"volume": 966.4224942394859,
"volume_molar": 17.117447923354334,
"formula_full": "Ta4 Tl8 S22",
"formula_reduced": "Ta2Tl4S11",
"formula_anonymous": "A2B4C11",
"energy": -187.8034891,
"energy_per_atom": -5.523632032352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.7374891,
"band_gap": 1.3621999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.306000Z",
"spacegroup": 2
}
]
}