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{
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"created_at": "2022-09-04T14:40:18.051351Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n6.167561 0.000000 0.000000\n0.000000 5.420229 0.000000\n0.000000 3.617313 10.063739\nLi Fe Si O\n4 4 4 16\ndirect\n0.580274 0.465101 0.279062 Li\n0.080274 0.534899 0.220938 Li\n0.919726 0.465101 0.779062 Li\n0.419726 0.534899 0.720938 Li\n0.649110 0.943371 0.895178 Fe\n0.149110 0.056629 0.604822 Fe\n0.850890 0.943371 0.395178 Fe\n0.350890 0.056629 0.104822 Fe\n0.638415 0.115628 0.630610 Si\n0.138415 0.884372 0.869390 Si\n0.861585 0.115628 0.130610 Si\n0.361585 0.884372 0.369390 Si\n0.660092 0.275510 0.739658 O\n0.129439 0.186208 0.758899 O\n0.420759 0.211622 0.540262 O\n0.853556 0.152143 0.531565 O\n0.353556 0.847857 0.968435 O\n0.920759 0.788378 0.959738 O\n0.839908 0.275510 0.239658 O\n0.370561 0.186208 0.258899 O\n0.629439 0.813792 0.741101 O\n0.160092 0.724490 0.760342 O\n0.079241 0.211622 0.040262 O\n0.646444 0.152143 0.031565 O\n0.146444 0.847857 0.468435 O\n0.579241 0.788378 0.459738 O\n0.870561 0.813792 0.241101 O\n0.339908 0.724490 0.260342 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.057619287892643,
"density_atomic": 0.08322763949671445,
"volume": 336.4266987423733,
"volume_molar": 7.235746197316739,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -210.83700129,
"energy_per_atom": -7.529892903214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.82100129,
"band_gap": 2.1733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.746000Z",
"spacegroup": 14
},
{
"id": "mp-6070",
"created_at": "2022-09-04T14:40:18.050221Z",
"structure_string": "Ag2 C2 N2 O2\n1.0\n2.269459 -5.428887 0.000000\n2.269459 5.428887 0.000000\n0.000000 0.000000 5.904005\nAg C N O\n2 2 2 2\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.142339 0.857661 0.250000 C\n0.857661 0.142339 0.750000 C\n0.748020 0.251980 0.750000 N\n0.251980 0.748020 0.250000 N\n0.634653 0.365347 0.750000 O\n0.365347 0.634653 0.250000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ag",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-N-O",
"density": 3.4215856025807203,
"density_atomic": 0.05498954566034295,
"volume": 145.48219855123108,
"volume_molar": 10.95142847187227,
"formula_full": "Ag2 C2 N2 O2",
"formula_reduced": "AgCNO",
"formula_anonymous": "ABCD",
"energy": -50.07392801,
"energy_per_atom": -6.25924100125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.97792801,
"band_gap": 2.3532,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.086000Z",
"spacegroup": 63
}
]
}