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"formula_anonymous": "ABC3",
"energy": -232.87571957,
"energy_per_atom": -7.762523985666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.50971957,
"band_gap": 1.4667000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.551000Z",
"spacegroup": 185
},
{
"id": "mp-689934",
"created_at": "2022-09-04T14:40:58.529799Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n2.816380 7.288323 0.000000\n-2.816380 7.288323 0.000000\n0.000000 3.732234 7.050325\nLi Cr P O\n4 2 4 14\ndirect\n0.064014 0.375440 0.189785 Li\n0.375440 0.064014 0.689785 Li\n0.935986 0.624560 0.810215 Li\n0.624560 0.935986 0.310215 Li\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.247859 0.525850 0.356198 P\n0.752141 0.474150 0.643802 P\n0.474150 0.752141 0.143802 P\n0.525850 0.247859 0.856198 P\n0.253380 0.358441 0.916917 O\n0.339719 0.885063 0.971356 O\n0.358441 0.253380 0.416917 O\n0.062668 0.698271 0.214682 O\n0.301729 0.937332 0.285318 O\n0.660281 0.114937 0.028644 O\n0.114937 0.660281 0.528644 O\n0.698271 0.062668 0.714682 O\n0.507052 0.492948 0.750000 O\n0.746620 0.641559 0.083083 O\n0.492948 0.507052 0.250000 O\n0.641559 0.746620 0.583083 O\n0.937332 0.301729 0.785318 O\n0.885063 0.339719 0.471356 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.7517506316257996,
"density_atomic": 0.08291884537786517,
"volume": 289.439630890069,
"volume_molar": 7.262692494760165,
"formula_full": "Li4 Cr2 P4 O14",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -180.83001679,
"energy_per_atom": -7.5345840329166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.21401679,
"band_gap": 3.4910000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.902000Z",
"spacegroup": 15
}
]
}