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"structure_string": "Th1 U1 S2\n1.0\n3.965967 0.000000 0.000000\n0.000000 3.965967 0.000000\n0.000000 0.000000 5.615632\nTh U S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"U",
"S"
],
"chemical_system": "S-Th-U",
"density": 10.042773900457409,
"density_atomic": 0.045285916219486605,
"volume": 88.32768184733763,
"volume_molar": 13.2980433272291,
"formula_full": "Th1 U1 S2",
"formula_reduced": "ThUS2",
"formula_anonymous": "ABC2",
"energy": -34.28109164,
"energy_per_atom": -8.57027291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.27509164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4843281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.929000Z",
"spacegroup": 123
},
{
"id": "mp-978993",
"created_at": "2022-09-04T14:41:06.460401Z",
"structure_string": "Th3 S1\n1.0\n-2.333949 2.333949 4.972929\n2.333949 -2.333949 4.972929\n2.333949 2.333949 -4.972929\nTh S\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"S"
],
"chemical_system": "S-Th",
"density": 11.15918252417213,
"density_atomic": 0.03691518230461919,
"volume": 108.35650131678968,
"volume_molar": 16.31345257977082,
"formula_full": "Th3 S1",
"formula_reduced": "Th3S",
"formula_anonymous": "AB3",
"energy": -27.57258822,
"energy_per_atom": -6.893147055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.06958822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.455000Z",
"spacegroup": 139
}
]
}