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{
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"formula_full": "Sr6 P28",
"formula_reduced": "Sr3P14",
"formula_anonymous": "A3B14",
"energy": -177.56403902,
"energy_per_atom": -5.222471735882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.56403902,
"band_gap": 1.6551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.683000Z",
"spacegroup": 14
},
{
"id": "mp-1228287",
"created_at": "2022-09-04T14:47:19.342288Z",
"structure_string": "Ba7 Cd31\n1.0\n5.415667 -9.380210 0.000000\n5.415667 9.380210 0.000000\n0.000000 0.000000 10.554280\nBa Cd\n7 31\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.165904 0.331808 0.000000 Ba\n0.668192 0.834096 0.000000 Ba\n0.165904 0.834096 0.000000 Ba\n0.666667 0.333333 0.288004 Ba\n0.666667 0.333333 0.711996 Ba\n0.393366 0.333281 0.500000 Cd\n0.666719 0.060085 0.500000 Cd\n0.939915 0.606634 0.500000 Cd\n0.939915 0.333281 0.500000 Cd\n0.666719 0.606634 0.500000 Cd\n0.393366 0.060085 0.500000 Cd\n0.164870 0.329740 0.331732 Cd\n0.670260 0.835130 0.331732 Cd\n0.164870 0.835130 0.331732 Cd\n0.164870 0.329740 0.668268 Cd\n0.670260 0.835130 0.668268 Cd\n0.164870 0.835130 0.668268 Cd\n0.000000 0.000000 0.150565 Cd\n0.333333 0.666667 0.146421 Cd\n0.333333 0.666667 0.853579 Cd\n0.000000 0.000000 0.849435 Cd\n0.298688 0.149344 0.240434 Cd\n0.850656 0.149344 0.240434 Cd\n0.850656 0.701312 0.240434 Cd\n0.482701 0.517299 0.235621 Cd\n0.034599 0.517299 0.235621 Cd\n0.482701 0.965401 0.235621 Cd\n0.034599 0.517299 0.764379 Cd\n0.482701 0.517299 0.764379 Cd\n0.482701 0.965401 0.764379 Cd\n0.850656 0.149344 0.759566 Cd\n0.298688 0.149344 0.759566 Cd\n0.850656 0.701312 0.759566 Cd\n0.466855 0.233428 0.000000 Cd\n0.766572 0.233428 0.000000 Cd\n0.766572 0.533145 0.000000 Cd\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 6.884911549340612,
"density_atomic": 0.03543728779191939,
"volume": 1072.3168269289777,
"volume_molar": 16.993797029165428,
"formula_full": "Ba7 Cd31",
"formula_reduced": "Ba7Cd31",
"formula_anonymous": "A7B31",
"energy": -51.02130933,
"energy_per_atom": -1.342666035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.02130933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.739000Z",
"spacegroup": 187
}
]
}