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"structure_string": "Ca2 Sc2 Al2 Si2 O12\n1.0\n4.549155 5.015991 0.000000\n-4.549155 5.015991 0.000000\n0.000000 1.535755 5.305202\nCa Sc Al Si O\n2 2 2 2 12\ndirect\n0.307734 0.692266 0.500000 Ca\n0.687570 0.312430 0.000000 Ca\n0.902200 0.097800 0.500000 Sc\n0.097865 0.902135 0.000000 Sc\n0.803977 0.619798 0.480271 Al\n0.380202 0.196023 0.519729 Al\n0.202051 0.383510 0.016355 Si\n0.616490 0.797949 0.983645 Si\n0.986742 0.802399 0.380487 O\n0.197601 0.013258 0.619513 O\n0.031580 0.210715 0.103602 O\n0.789285 0.968420 0.896398 O\n0.886281 0.371919 0.588909 O\n0.628081 0.113719 0.411091 O\n0.112253 0.613557 0.925811 O\n0.386443 0.887747 0.074189 O\n0.662946 0.630616 0.235539 O\n0.369384 0.337054 0.764461 O\n0.327860 0.376545 0.245584 O\n0.623455 0.672140 0.754416 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sc",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Sc-Si",
"density": 3.238551467660917,
"density_atomic": 0.08260580965408958,
"volume": 242.11372158628623,
"volume_molar": 7.290214556600331,
"formula_full": "Ca2 Sc2 Al2 Si2 O12",
"formula_reduced": "CaScAlSiO6",
"formula_anonymous": "ABCDE6",
"energy": -166.06252771,
"energy_per_atom": -8.3031263855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.81852771,
"band_gap": 4.6365,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.553000Z",
"spacegroup": 5
},
{
"id": "mp-1520952",
"created_at": "2022-09-04T14:40:24.643919Z",
"structure_string": "Ba1 Ca1 Eu1 Sb1 O6\n1.0\n0.000000 -4.226436 -4.226436\n4.226436 0.000000 -4.226436\n4.226436 -4.226436 -0.000000\nBa Ca Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Sb\n0.734953 0.265047 0.265047 O\n0.265047 0.734953 0.734953 O\n0.734953 0.265047 0.734953 O\n0.265047 0.734953 0.265047 O\n0.734953 0.734953 0.265047 O\n0.265047 0.265047 0.734953 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Eu-O-Sb",
"density": 6.017042625885077,
"density_atomic": 0.06622883467761166,
"volume": 150.9916345150559,
"volume_molar": 9.092928766321409,
"formula_full": "Ba1 Ca1 Eu1 Sb1 O6",
"formula_reduced": "BaCaEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.45794334,
"energy_per_atom": -7.545794334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.33594334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.178000Z",
"spacegroup": 216
}
]
}