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{
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"id": "mp-1193701",
"created_at": "2022-09-04T14:45:07.778462Z",
"structure_string": "Cu4 H8 C4 Br4 N8\n1.0\n8.620561 0.000000 0.000000\n0.000000 3.944235 0.000000\n0.000000 0.000000 13.423080\nCu H C Br N\n4 8 4 4 8\ndirect\n0.116592 0.250000 0.446889 Cu\n0.616592 0.250000 0.053111 Cu\n0.883408 0.750000 0.553111 Cu\n0.383408 0.750000 0.946889 Cu\n0.633914 0.250000 0.285842 H\n0.133914 0.250000 0.214158 H\n0.366086 0.750000 0.714158 H\n0.866086 0.750000 0.785842 H\n0.693267 0.250000 0.410204 H\n0.193267 0.250000 0.089796 H\n0.306733 0.750000 0.589796 H\n0.806733 0.750000 0.910204 H\n0.460213 0.250000 0.387232 C\n0.960213 0.250000 0.112768 C\n0.539787 0.750000 0.612768 C\n0.039787 0.750000 0.887232 C\n0.032997 0.250000 0.626891 Br\n0.532997 0.250000 0.873109 Br\n0.967003 0.750000 0.373109 Br\n0.467003 0.750000 0.126891 Br\n0.329526 0.250000 0.412435 N\n0.829526 0.250000 0.087565 N\n0.670474 0.750000 0.587565 N\n0.170474 0.750000 0.912435 N\n0.605567 0.250000 0.359390 N\n0.105567 0.250000 0.140610 N\n0.394433 0.750000 0.640610 N\n0.894433 0.750000 0.859390 N\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N",
"density": 2.6994734022600886,
"density_atomic": 0.06134900746839805,
"volume": 456.4051018172265,
"volume_molar": 9.81619916687668,
"formula_full": "Cu4 H8 C4 Br4 N8",
"formula_reduced": "CuH2CBrN2",
"formula_anonymous": "ABCD2E2",
"energy": -161.00315425,
"energy_per_atom": -5.750112651785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.97915425,
"band_gap": 2.0763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1015207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.493000Z",
"spacegroup": 62
},
{
"id": "mp-1185116",
"created_at": "2022-09-04T14:45:07.788375Z",
"structure_string": "La3 Cl1\n1.0\n-2.403330 2.403330 5.455256\n2.403330 -2.403330 5.455256\n2.403330 2.403330 -5.455256\nLa Cl\n3 1\ndirect\n0.750000 0.250000 0.500001 La\n0.250000 0.750000 0.500001 La\n0.499999 0.499999 0.000000 La\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Cl"
],
"chemical_system": "Cl-La",
"density": 5.957284396121302,
"density_atomic": 0.0317364283383893,
"volume": 126.03812745876904,
"volume_molar": 18.975483617088205,
"formula_full": "La3 Cl1",
"formula_reduced": "La3Cl",
"formula_anonymous": "AB3",
"energy": -18.15844642,
"energy_per_atom": -4.539611605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.54444642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.862000Z",
"spacegroup": 139
}
]
}