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{
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{
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{
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"id": "mp-1190080",
"created_at": "2022-09-04T14:45:14.861981Z",
"structure_string": "Be6 Cl12\n1.0\n-4.927449 4.927449 4.927449\n4.927449 -4.927449 4.927449\n4.927449 4.927449 -4.927449\nBe Cl\n6 12\ndirect\n0.500000 0.250000 0.750000 Be\n0.250000 0.500000 0.750000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.500000 0.250000 Be\n0.750000 0.250000 0.500000 Be\n0.500000 0.750000 0.250000 Be\n0.257598 0.526121 0.000000 Cl\n0.000000 0.526121 0.257598 Cl\n0.742402 0.268522 0.742402 Cl\n0.742402 0.742402 0.268522 Cl\n0.000000 0.257598 0.526121 Cl\n0.257598 0.000000 0.526121 Cl\n0.526121 0.257598 0.000000 Cl\n0.268522 0.742402 0.742402 Cl\n0.526121 0.000000 0.257598 Cl\n0.473879 0.473879 0.731478 Cl\n0.731478 0.473879 0.473879 Cl\n0.473879 0.731478 0.473879 Cl\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Be",
"Cl"
],
"chemical_system": "Be-Cl",
"density": 1.6638705639147708,
"density_atomic": 0.03761370377185775,
"volume": 478.5489913244717,
"volume_molar": 16.010496590622154,
"formula_full": "Be6 Cl12",
"formula_reduced": "BeCl2",
"formula_anonymous": "AB2",
"energy": -77.21616698,
"energy_per_atom": -4.289787054444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.84816698,
"band_gap": 6.5805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.298000Z",
"spacegroup": 217
}
]
}