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{
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{
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{
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"id": "mp-1147720",
"created_at": "2022-09-04T14:45:05.386408Z",
"structure_string": "Ba1 Cu1 S2\n1.0\n3.891171 0.000000 -1.053664\n-0.285314 3.880696 -1.053664\n-0.404687 -0.435533 6.217354\nBa Cu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.645516 0.645516 0.291032 S\n0.354484 0.354484 0.708968 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S",
"density": 4.872448153788412,
"density_atomic": 0.04429016824421778,
"volume": 90.31349752260678,
"volume_molar": 13.597014865226232,
"formula_full": "Ba1 Cu1 S2",
"formula_reduced": "BaCuS2",
"formula_anonymous": "ABC2",
"energy": -19.30712158,
"energy_per_atom": -4.826780395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.30112158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.153000Z",
"spacegroup": 119
}
]
}