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"id": "mp-1197596",
"created_at": "2022-09-04T14:43:11.068811Z",
"structure_string": "Ce33 Fe13 B18 C34\n1.0\n-7.083885 7.083885 7.083885\n7.083885 -7.083885 7.083885\n7.083885 7.083885 -7.083885\nCe Fe B C\n33 13 18 34\ndirect\n0.000000 0.178524 0.434159 Ce\n0.821476 0.821476 0.255635 Ce\n0.178524 0.000000 0.434159 Ce\n0.000000 0.434159 0.178524 Ce\n0.178524 0.434159 0.000000 Ce\n0.821476 0.255635 0.821476 Ce\n0.255635 0.821476 0.821476 Ce\n0.434159 0.178524 0.000000 Ce\n0.434159 0.000000 0.178524 Ce\n0.744365 0.565841 0.565841 Ce\n0.565841 0.565841 0.744365 Ce\n0.565841 0.744365 0.565841 Ce\n0.000000 0.821476 0.565841 Ce\n0.178524 0.178524 0.744365 Ce\n0.821476 0.000000 0.565841 Ce\n0.000000 0.565841 0.821476 Ce\n0.821476 0.565841 0.000000 Ce\n0.178524 0.744365 0.178524 Ce\n0.744365 0.178524 0.178524 Ce\n0.565841 0.821476 0.000000 Ce\n0.565841 0.000000 0.821476 Ce\n0.255635 0.434159 0.434159 Ce\n0.434159 0.434159 0.255635 Ce\n0.434159 0.255635 0.434159 Ce\n0.750000 0.250000 0.500000 Ce\n0.750000 0.500000 0.250000 Ce\n0.500000 0.250000 0.750000 Ce\n0.250000 0.500000 0.750000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.750000 0.250000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.872728 0.000000 0.127272 Fe\n0.000000 0.872728 0.127272 Fe\n0.127272 0.127272 0.254543 Fe\n0.127272 0.254543 0.127272 Fe\n0.000000 0.127272 0.872728 Fe\n0.872728 0.127272 0.000000 Fe\n0.127272 0.000000 0.872728 Fe\n0.254543 0.127272 0.127272 Fe\n0.127272 0.872728 0.000000 Fe\n0.872728 0.745457 0.872728 Fe\n0.745457 0.872728 0.872728 Fe\n0.872728 0.872728 0.745457 Fe\n0.000000 0.000000 0.000000 Fe\n0.297247 0.297247 0.594495 B\n0.702753 0.000000 0.297247 B\n0.000000 0.702753 0.297247 B\n0.702753 0.297247 0.000000 B\n0.297247 0.594495 0.297247 B\n0.000000 0.297247 0.702753 B\n0.297247 0.702753 0.000000 B\n0.297247 0.000000 0.702753 B\n0.594495 0.297247 0.297247 B\n0.702753 0.702753 0.405505 B\n0.702753 0.405505 0.702753 B\n0.405505 0.702753 0.702753 B\n0.783451 0.783451 0.000000 B\n0.216549 0.000000 0.216549 B\n0.000000 0.216549 0.216549 B\n0.216549 0.216549 0.000000 B\n0.783451 0.000000 0.783451 B\n0.000000 0.783451 0.783451 B\n0.224085 0.224085 0.448169 C\n0.775915 0.000000 0.224085 C\n0.000000 0.775915 0.224085 C\n0.775915 0.224085 0.000000 C\n0.224085 0.448169 0.224085 C\n0.000000 0.224085 0.775915 C\n0.224085 0.775915 0.000000 C\n0.224085 0.000000 0.775915 C\n0.448169 0.224085 0.224085 C\n0.775915 0.775915 0.551831 C\n0.775915 0.551831 0.775915 C\n0.551831 0.775915 0.775915 C\n0.371588 0.371588 0.743176 C\n0.628412 0.000000 0.371588 C\n0.000000 0.628412 0.371588 C\n0.628412 0.371588 0.000000 C\n0.371588 0.743176 0.371588 C\n0.000000 0.371588 0.628412 C\n0.371588 0.628412 0.000000 C\n0.371588 0.000000 0.628412 C\n0.743176 0.371588 0.371588 C\n0.628412 0.628412 0.256824 C\n0.628412 0.256824 0.628412 C\n0.256824 0.628412 0.628412 C\n0.674454 0.674454 0.000000 C\n0.325546 0.000000 0.325546 C\n0.000000 0.325546 0.325546 C\n0.325546 0.325546 0.000000 C\n0.674454 0.000000 0.674454 C\n0.000000 0.674454 0.674454 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"B",
"C"
],
"chemical_system": "B-C-Ce-Fe",
"density": 6.951748510312448,
"density_atomic": 0.06892100119469584,
"volume": 1421.917823322945,
"volume_molar": 8.737744164493455,
"formula_full": "Ce33 Fe13 B18 C34",
"formula_reduced": "Ce33Fe13(B9C17)2",
"formula_anonymous": "A13B18C33D34",
"energy": -768.75556551,
"energy_per_atom": -7.844444546020408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -768.75556551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0173486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.136000Z",
"spacegroup": 229
}
]
}