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"created_at": "2022-09-04T14:43:50.083009Z",
"structure_string": "Th4 S4 O24\n1.0\n6.326267 0.000000 0.000000\n0.000000 7.364141 0.000000\n0.000000 0.000000 11.946596\nTh S O\n4 4 24\ndirect\n0.250000 0.327299 0.576760 Th\n0.250000 0.172701 0.076760 Th\n0.750000 0.672701 0.423240 Th\n0.750000 0.827299 0.923240 Th\n0.250000 0.554766 0.861924 S\n0.250000 0.945234 0.361924 S\n0.750000 0.445234 0.138076 S\n0.750000 0.054766 0.638076 S\n0.250000 0.456164 0.970626 O\n0.250000 0.043836 0.470626 O\n0.750000 0.543836 0.029374 O\n0.750000 0.956164 0.529374 O\n0.250000 0.419750 0.769252 O\n0.250000 0.080250 0.269252 O\n0.750000 0.580250 0.230748 O\n0.750000 0.919750 0.730748 O\n0.058733 0.669582 0.852487 O\n0.441267 0.830418 0.352487 O\n0.558733 0.330418 0.147513 O\n0.941267 0.169582 0.647513 O\n0.941267 0.330418 0.147513 O\n0.558733 0.169582 0.647513 O\n0.441267 0.669582 0.852487 O\n0.058733 0.830418 0.352487 O\n0.000669 0.059497 0.948270 O\n0.499331 0.440503 0.448270 O\n0.500669 0.940503 0.051730 O\n0.999331 0.559497 0.551730 O\n0.999331 0.940503 0.051730 O\n0.500669 0.559497 0.551730 O\n0.499331 0.059497 0.948270 O\n0.000669 0.440503 0.448270 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "O-S-Th",
"density": 4.297518638692996,
"density_atomic": 0.05749580889652314,
"volume": 556.5623062646413,
"volume_molar": 10.474051718862187,
"formula_full": "Th4 S4 O24",
"formula_reduced": "ThSO6",
"formula_anonymous": "ABC6",
"energy": -242.87833027,
"energy_per_atom": -7.5899478209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.71833027,
"band_gap": 3.0912000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.478000Z",
"spacegroup": 62
},
{
"id": "mp-1940",
"created_at": "2022-09-04T14:43:50.079054Z",
"structure_string": "Th2 N3\n1.0\n1.956731 -3.389158 0.000000\n1.956731 3.389158 0.000000\n0.000000 0.000000 6.153220\nTh N\n2 3\ndirect\n0.666667 0.333333 0.751283 Th\n0.333333 0.666667 0.248717 Th\n0.000000 0.000000 0.000000 N\n0.666667 0.333333 0.358268 N\n0.333333 0.666667 0.641732 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Th",
"N"
],
"chemical_system": "N-Th",
"density": 10.29738169598703,
"density_atomic": 0.06126530845667207,
"volume": 81.61225538489029,
"volume_molar": 9.829609793377546,
"formula_full": "Th2 N3",
"formula_reduced": "Th2N3",
"formula_anonymous": "A2B3",
"energy": -47.71014684,
"energy_per_atom": -9.542029368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.62714684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.950000Z",
"spacegroup": 164
}
]
}