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"structure_string": "Be6 P4\n1.0\n5.078385 0.000000 0.000000\n0.000000 5.078385 0.000000\n0.000000 0.000000 5.078385\nBe P\n6 4\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.750000 0.750000 0.250000 P\n0.250000 0.750000 0.750000 P\n0.750000 0.250000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Be",
"P"
],
"chemical_system": "Be-P",
"density": 2.2563916924325276,
"density_atomic": 0.07635247739409502,
"volume": 130.9715197371367,
"volume_molar": 7.887289274081553,
"formula_full": "Be6 P4",
"formula_reduced": "Be3P2",
"formula_anonymous": "A2B3",
"energy": -44.84473546,
"energy_per_atom": -4.484473546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.84473546,
"band_gap": 0.2102000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.008000Z",
"spacegroup": 224
},
{
"id": "mp-10961",
"created_at": "2022-09-04T14:47:44.088219Z",
"structure_string": "La10 Si6\n1.0\n-4.004011 4.004011 6.949186\n4.004011 -4.004011 6.949186\n4.004011 4.004011 -6.949186\nLa Si\n10 6\ndirect\n0.032232 0.173706 0.500000 La\n0.532232 0.032232 0.858526 La\n0.173706 0.673706 0.141474 La\n0.467768 0.967768 0.141474 La\n0.673706 0.532232 0.500000 La\n0.967768 0.826294 0.500000 La\n0.326294 0.467768 0.500000 La\n0.826294 0.326294 0.858526 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 La\n0.112909 0.612909 0.725817 Si\n0.612909 0.887091 0.500000 Si\n0.387091 0.112909 0.500000 Si\n0.887091 0.387091 0.274183 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"La",
"Si"
],
"chemical_system": "La-Si",
"density": 5.803788514326534,
"density_atomic": 0.03590339618534623,
"volume": 445.6402931188529,
"volume_molar": 16.7731785843087,
"formula_full": "La10 Si6",
"formula_reduced": "La5Si3",
"formula_anonymous": "A3B5",
"energy": -91.17483493,
"energy_per_atom": -5.698427183125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.60083493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2095174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.675000Z",
"spacegroup": 140
}
]
}