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{
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{
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{
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{
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"structure_string": "Na1 Cu3 Ge1 Se4\n1.0\n5.989867 0.000000 0.000000\n0.000000 5.989867 0.000000\n0.000000 0.000000 5.989867\nNa Cu Ge Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ge\n0.230101 0.230101 0.230101 Se\n0.769899 0.769899 0.230101 Se\n0.230101 0.769899 0.769899 Se\n0.769899 0.230101 0.769899 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Na-Se",
"density": 4.652343689949098,
"density_atomic": 0.04187848588494472,
"volume": 214.907483157969,
"volume_molar": 14.380034599495763,
"formula_full": "Na1 Cu3 Ge1 Se4",
"formula_reduced": "NaCu3GeSe4",
"formula_anonymous": "ABC3D4",
"energy": -35.87584396,
"energy_per_atom": -3.986204884444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98784396,
"band_gap": 0.0812999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.797000Z",
"spacegroup": 215
},
{
"id": "mp-1185443",
"created_at": "2022-09-04T14:48:30.534051Z",
"structure_string": "Li1 Yb1 Pb2\n1.0\n0.000000 3.763176 3.763176\n3.763176 0.000000 3.763176\n3.763176 3.763176 0.000000\nLi Yb Pb\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Pb"
],
"chemical_system": "Li-Pb-Yb",
"density": 9.260201334066773,
"density_atomic": 0.037528949222106034,
"volume": 106.58438573185103,
"volume_molar": 16.04665434238356,
"formula_full": "Li1 Yb1 Pb2",
"formula_reduced": "LiYbPb2",
"formula_anonymous": "ABC2",
"energy": -12.46990778,
"energy_per_atom": -3.117476945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.46990778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.364000Z",
"spacegroup": 225
}
]
}