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"structure_string": "Ce6 B2 C3 Br3\n1.0\n3.675774 0.000000 0.000000\n0.000000 8.627883 0.000000\n0.000000 4.204089 9.256919\nCe B C Br\n6 2 3 3\ndirect\n0.000000 0.710374 0.483803 Ce\n0.500000 0.057726 0.158122 Ce\n0.500000 0.631135 0.219970 Ce\n0.000000 0.289626 0.516197 Ce\n0.500000 0.942274 0.841878 Ce\n0.500000 0.368865 0.780030 Ce\n0.000000 0.898520 0.064383 B\n0.000000 0.101480 0.935617 B\n0.000000 0.833753 0.229444 C\n0.000000 0.166247 0.770556 C\n0.500000 0.500000 0.500000 C\n0.000000 0.648378 0.813979 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.351622 0.186021 Br\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ce",
"B",
"C",
"Br"
],
"chemical_system": "B-Br-C-Ce",
"density": 6.437178407369436,
"density_atomic": 0.04768793572137328,
"volume": 293.57529924964507,
"volume_molar": 12.628226969574893,
"formula_full": "Ce6 B2 C3 Br3",
"formula_reduced": "Ce6B2(CBr)3",
"formula_anonymous": "A2B3C3D6",
"energy": -94.86002395,
"energy_per_atom": -6.775715996428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.25802395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3078481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.191000Z",
"spacegroup": 10
},
{
"id": "mp-1208548",
"created_at": "2022-09-04T14:39:49.312309Z",
"structure_string": "Tb6 Al24 Os8\n1.0\n4.426004 -7.666063 0.000000\n4.426004 7.666063 0.000000\n0.000000 0.000000 9.576805\nTb Al Os\n6 24 8\ndirect\n0.193092 0.386184 0.250000 Tb\n0.806908 0.613816 0.750000 Tb\n0.613816 0.806908 0.250000 Tb\n0.386184 0.193092 0.750000 Tb\n0.193092 0.806908 0.250000 Tb\n0.806908 0.193092 0.750000 Tb\n0.333333 0.666667 0.014339 Al\n0.666667 0.333333 0.985661 Al\n0.666667 0.333333 0.514339 Al\n0.333333 0.666667 0.485661 Al\n0.162700 0.325399 0.575719 Al\n0.837300 0.674601 0.424281 Al\n0.674601 0.837300 0.575719 Al\n0.837300 0.674601 0.075719 Al\n0.325399 0.162700 0.424281 Al\n0.162700 0.325399 0.924281 Al\n0.162700 0.837300 0.575719 Al\n0.325399 0.162700 0.075719 Al\n0.837300 0.162700 0.424281 Al\n0.674601 0.837300 0.924281 Al\n0.837300 0.162700 0.075719 Al\n0.162700 0.837300 0.924281 Al\n0.560318 0.120636 0.250000 Al\n0.439682 0.879364 0.750000 Al\n0.879364 0.439682 0.250000 Al\n0.120636 0.560318 0.750000 Al\n0.560318 0.439682 0.250000 Al\n0.439682 0.560318 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Os"
],
"chemical_system": "Al-Os-Tb",
"density": 7.979564082369905,
"density_atomic": 0.058472110600536115,
"volume": 649.882475760189,
"volume_molar": 10.299167753908279,
"formula_full": "Tb6 Al24 Os8",
"formula_reduced": "Tb3(Al3Os)4",
"formula_anonymous": "A3B4C12",
"energy": -230.02619652,
"energy_per_atom": -6.0533209610526315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.02619652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7707313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.537000Z",
"spacegroup": 194
}
]
}