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{
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"created_at": "2022-09-04T14:41:48.478990Z",
"structure_string": "Ta2 Re1 Tc1\n1.0\n-4.600181 5.564384 7.928266\n4.600181 -5.564384 7.928266\n4.600181 5.564384 -7.928266\nTa Re Tc\n2 1 1\ndirect\n0.000000 0.246820 0.246820 Ta\n0.000000 0.753180 0.753180 Ta\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Re",
"Tc"
],
"chemical_system": "Re-Ta-Tc",
"density": 1.3216622227185435,
"density_atomic": 0.004927535641628326,
"volume": 811.7648031213798,
"volume_molar": 122.21404771026592,
"formula_full": "Ta2 Re1 Tc1",
"formula_reduced": "Ta2ReTc",
"formula_anonymous": "ABC2",
"energy": -27.84037127,
"energy_per_atom": -6.9600928175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.84037127,
"band_gap": 0.1560000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.432000Z",
"spacegroup": 71
},
{
"id": "mp-558636",
"created_at": "2022-09-04T14:48:22.279497Z",
"structure_string": "Ca2 Al4 O8\n1.0\n3.807164 0.000000 0.000000\n0.000000 5.611053 0.000000\n0.000000 1.372039 6.978744\nCa Al O\n2 4 8\ndirect\n0.750000 0.731693 0.571991 Ca\n0.250000 0.268307 0.428009 Ca\n0.750000 0.847272 0.129009 Al\n0.250000 0.152728 0.870991 Al\n0.750000 0.344943 0.112448 Al\n0.250000 0.655057 0.887552 Al\n0.250000 0.941408 0.692611 O\n0.250000 0.858745 0.071163 O\n0.250000 0.455692 0.696729 O\n0.750000 0.642696 0.925505 O\n0.750000 0.544308 0.303271 O\n0.750000 0.141255 0.928837 O\n0.250000 0.357304 0.074495 O\n0.750000 0.058592 0.307389 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 3.5206208406625095,
"density_atomic": 0.09390848021265397,
"volume": 149.08131798424665,
"volume_molar": 6.4127762970532345,
"formula_full": "Ca2 Al4 O8",
"formula_reduced": "CaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -106.6928101,
"energy_per_atom": -7.620915007142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.1968101,
"band_gap": 4.9805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:04.414000Z",
"spacegroup": 11
}
]
}