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{
"id": "mp-1192626",
"created_at": "2022-09-04T14:45:00.777635Z",
"structure_string": "Th2 Al15 Ni10\n1.0\n-1.967835 5.570115 9.146400\n1.967835 -5.570115 9.146400\n1.967835 5.570115 -9.146400\nTh Al Ni\n2 15 10\ndirect\n0.271737 0.271737 0.000000 Th\n0.728263 0.728263 0.000000 Th\n0.600567 0.295437 0.305131 Al\n0.399433 0.704563 0.694869 Al\n0.009694 0.704563 0.305131 Al\n0.990306 0.295437 0.694869 Al\n0.500000 0.500000 0.000000 Al\n0.770300 0.896148 0.874152 Al\n0.229700 0.103852 0.125848 Al\n0.978004 0.103852 0.874152 Al\n0.021996 0.896148 0.125848 Al\n0.880212 0.500000 0.380212 Al\n0.119788 0.500000 0.619788 Al\n0.585815 0.413714 0.172102 Al\n0.414185 0.586287 0.827898 Al\n0.758388 0.586287 0.172102 Al\n0.241612 0.413714 0.827898 Al\n0.516724 0.835523 0.681201 Ni\n0.483276 0.164477 0.318799 Ni\n0.845678 0.164477 0.681201 Ni\n0.154322 0.835523 0.318799 Ni\n0.878591 0.378591 0.500000 Ni\n0.121409 0.621409 0.500000 Ni\n0.420233 0.920233 0.500000 Ni\n0.579767 0.079767 0.500000 Ni\n0.720840 0.000000 0.720840 Ni\n0.279160 0.000000 0.279160 Ni\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Th",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Th",
"density": 6.02792527292246,
"density_atomic": 0.06732877920817576,
"volume": 401.01722201910025,
"volume_molar": 8.944378363641457,
"formula_full": "Th2 Al15 Ni10",
"formula_reduced": "Th2(Al3Ni2)5",
"formula_anonymous": "A2B10C15",
"energy": -142.85358572,
"energy_per_atom": -5.290873545185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.85358572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.343000Z",
"spacegroup": 71
},
{
"id": "mp-1185415",
"created_at": "2022-09-04T14:45:00.992274Z",
"structure_string": "Li1 Nd1 In2\n1.0\n0.000000 3.705778 3.705778\n3.705778 0.000000 3.705778\n3.705778 3.705778 0.000000\nLi Nd In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Nd",
"In"
],
"chemical_system": "In-Li-Nd",
"density": 6.2129736813574565,
"density_atomic": 0.03929993205196165,
"volume": 101.78134645910515,
"volume_molar": 15.323539877976472,
"formula_full": "Li1 Nd1 In2",
"formula_reduced": "LiNdIn2",
"formula_anonymous": "ABC2",
"energy": -13.73344719,
"energy_per_atom": -3.4333617975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.73344719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.131000Z",
"spacegroup": 225
}
]
}