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"structure_string": "Ba1 Sm1 Eu1 Bi1 O6\n1.0\n-0.000000 -4.377611 -4.377611\n4.377611 -0.000000 -4.377611\n4.377611 -4.377611 0.000000\nBa Sm Eu Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 -0.000000 Bi\n0.758040 0.241960 0.241960 O\n0.241960 0.758040 0.758040 O\n0.758040 0.241960 0.758040 O\n0.241960 0.758040 0.241960 O\n0.758040 0.758040 0.241960 O\n0.241960 0.241960 0.758040 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-O-Sm",
"density": 7.3696497317145555,
"density_atomic": 0.0596016802644468,
"volume": 167.78050477152627,
"volume_molar": 10.103978165179829,
"formula_full": "Ba1 Sm1 Eu1 Bi1 O6",
"formula_reduced": "BaSmEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.46393526,
"energy_per_atom": -7.746393526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.34193526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9937302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.115000Z",
"spacegroup": 216
},
{
"id": "mp-1522632",
"created_at": "2022-09-04T14:39:42.333348Z",
"structure_string": "Ba2 Sr2 Pr2 Hf2 O12\n1.0\n6.103668 -0.003891 0.019917\n-0.002373 6.193118 -0.019934\n0.029536 -0.026976 8.658426\nBa Sr Pr Hf O\n2 2 2 2 12\ndirect\n0.992126 0.034477 0.250464 Ba\n0.007874 0.965523 0.749536 Ba\n0.511809 0.540969 0.252144 Sr\n0.488191 0.459031 0.747856 Sr\n0.500000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.194452 0.229116 0.954312 O\n0.312713 0.723364 0.552392 O\n0.805548 0.770884 0.045688 O\n0.687287 0.276636 0.447608 O\n0.274302 0.692956 0.948320 O\n0.227669 0.197393 0.538986 O\n0.725698 0.307044 0.051680 O\n0.772331 0.802607 0.461014 O\n0.422036 0.954412 0.267299 O\n0.098402 0.482331 0.232237 O\n0.577964 0.045588 0.732701 O\n0.901598 0.517669 0.767763 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"Pr",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Pr-Sr",
"density": 6.497712935692518,
"density_atomic": 0.061108282735170126,
"volume": 327.28787497884053,
"volume_molar": 9.8548682608193,
"formula_full": "Ba2 Sr2 Pr2 Hf2 O12",
"formula_reduced": "BaSrPrHfO6",
"formula_anonymous": "ABCDE6",
"energy": -163.45132054,
"energy_per_atom": -8.172566027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.20732054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.471000Z",
"spacegroup": 2
}
]
}