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{
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"id": "mp-1266944",
"created_at": "2022-09-04T14:41:22.697302Z",
"structure_string": "Al2 Mo6 Se4 Cl2 O16\n1.0\n7.183731 -0.232040 -1.111852\n-0.250783 6.539698 -0.262968\n-1.300551 -0.341281 9.658781\nAl Mo Se Cl O\n2 6 4 2 16\ndirect\n0.263846 0.267413 0.264774 Al\n0.722347 0.735731 0.744711 Al\n0.506875 0.015360 0.007937 Mo\n0.492947 0.990703 0.498878 Mo\n0.007016 0.991433 0.008158 Mo\n0.734405 0.241135 0.759913 Mo\n0.294978 0.753965 0.240752 Mo\n0.994112 0.995566 0.496442 Mo\n0.847583 0.409906 0.031579 Se\n0.173389 0.577232 0.853603 Se\n0.732301 0.436850 0.431310 Se\n0.259689 0.557070 0.574977 Se\n0.259581 0.121776 0.759669 Cl\n0.744425 0.868464 0.244424 Cl\n0.307412 0.037481 0.140259 O\n0.313193 0.484854 0.166713 O\n0.740038 0.488479 0.612909 O\n0.641868 0.312962 0.071928 O\n0.455490 0.752292 0.631098 O\n0.063726 0.698234 0.534080 O\n0.704697 0.968930 0.875678 O\n0.005009 0.237777 0.162031 O\n0.924736 0.294795 0.456756 O\n0.989829 0.760323 0.835560 O\n0.209071 0.032916 0.378222 O\n0.779621 0.962364 0.622220 O\n0.360713 0.723683 0.979518 O\n0.537846 0.245546 0.380189 O\n0.663199 0.519390 0.840817 O\n0.270062 0.517372 0.394891 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Al",
"Mo",
"Se",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Mo-O-Se",
"density": 4.770025689829079,
"density_atomic": 0.06773137199069648,
"volume": 442.92621156590144,
"volume_molar": 8.891213307811329,
"formula_full": "Al2 Mo6 Se4 Cl2 O16",
"formula_reduced": "AlMo3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -212.4955316,
"energy_per_atom": -7.083184386666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.0635316,
"band_gap": 0.197,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9979956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.770000Z",
"spacegroup": 1
}
]
}