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"structure_string": "Na4 Hg2 Pb2\n1.0\n3.890621 -4.895621 0.000000\n3.890621 4.895621 0.000000\n0.000000 0.000000 6.169308\nNa Hg Pb\n4 2 2\ndirect\n0.509263 0.131673 0.250000 Na\n0.868327 0.490737 0.750000 Na\n0.490737 0.868327 0.750000 Na\n0.131673 0.509263 0.250000 Na\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.661400 0.661400 0.250000 Pb\n0.338600 0.338600 0.750000 Pb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Hg",
"Pb"
],
"chemical_system": "Hg-Na-Pb",
"density": 6.412409775473534,
"density_atomic": 0.034040569946226604,
"volume": 235.013691387585,
"volume_molar": 17.69106912579046,
"formula_full": "Na4 Hg2 Pb2",
"formula_reduced": "Na2HgPb",
"formula_anonymous": "ABC2",
"energy": -14.73009354,
"energy_per_atom": -1.8412616925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.73009354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.941000Z",
"spacegroup": 63
},
{
"id": "mp-1147715",
"created_at": "2022-09-04T14:40:13.631169Z",
"structure_string": "Ba2 Cu2 S4\n1.0\n4.519101 0.000000 0.000000\n0.000000 4.519101 0.000000\n0.000000 0.000000 9.153141\nBa Cu S\n2 2 4\ndirect\n0.000000 0.500000 0.194941 Ba\n0.500000 0.000000 0.805059 Ba\n0.500000 0.000000 0.408708 Cu\n0.000000 0.500000 0.591292 Cu\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.000000 0.152405 S\n0.000000 0.500000 0.847595 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S",
"density": 4.708207941997758,
"density_atomic": 0.04279723771256745,
"volume": 186.92795207319637,
"volume_molar": 14.071330492041529,
"formula_full": "Ba2 Cu2 S4",
"formula_reduced": "BaCuS2",
"formula_anonymous": "ABC2",
"energy": -39.6898411,
"energy_per_atom": -4.9612301375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.6778411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.025000Z",
"spacegroup": 129
}
]
}