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"id": "mp-677061",
"created_at": "2022-09-04T14:39:15.229095Z",
"structure_string": "Cs3 Mo1 C6 S3 N6\n1.0\n4.750450 -8.228020 0.000000\n4.750450 8.228020 0.000000\n0.000000 0.000000 7.283093\nCs Mo C S N\n3 1 6 3 6\ndirect\n0.508664 0.491336 0.000000 Cs\n0.508664 0.017328 0.000000 Cs\n0.982672 0.491336 0.000000 Cs\n0.000000 0.000000 0.000000 Mo\n0.321238 0.160619 0.265828 C\n0.321238 0.160619 0.734172 C\n0.839381 0.678762 0.265828 C\n0.839381 0.678762 0.734172 C\n0.839381 0.160619 0.734172 C\n0.839381 0.160619 0.265828 C\n0.405396 0.202698 0.500000 S\n0.797302 0.594604 0.500000 S\n0.797302 0.202698 0.500000 S\n0.195104 0.097552 0.179937 N\n0.195104 0.097552 0.820063 N\n0.902448 0.804896 0.179937 N\n0.902448 0.804896 0.820063 N\n0.902448 0.097552 0.820063 N\n0.902448 0.097552 0.179937 N\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Cs",
"Mo",
"C",
"S",
"N"
],
"chemical_system": "C-Cs-Mo-N-S",
"density": 2.1785525198306055,
"density_atomic": 0.033371648428429435,
"volume": 569.3455641170493,
"volume_molar": 18.04567962207619,
"formula_full": "Cs3 Mo1 C6 S3 N6",
"formula_reduced": "Cs3MoC6(SN2)3",
"formula_anonymous": "AB3C3D6E6",
"energy": -129.49846763,
"energy_per_atom": -6.815708822631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.82346763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0210909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.628000Z",
"spacegroup": 187
}
]
}