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"structure_string": "Li3 Ti4 O8\n1.0\n2.903504 5.109726 0.000000\n-2.903504 5.109726 0.000000\n0.000000 3.284735 4.779670\nLi Ti O\n3 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.249696 0.758250 0.741942 O\n0.758250 0.249696 0.741942 O\n0.750141 0.750141 0.244214 O\n0.244150 0.244150 0.283968 O\n0.755850 0.755850 0.716032 O\n0.249859 0.249859 0.755786 O\n0.241750 0.750304 0.258058 O\n0.750304 0.241750 0.258058 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.9842399402415754,
"density_atomic": 0.10576532526167877,
"volume": 141.82341861936152,
"volume_molar": 5.693870599934666,
"formula_full": "Li3 Ti4 O8",
"formula_reduced": "Li3Ti4O8",
"formula_anonymous": "A3B4C8",
"energy": -122.54630958,
"energy_per_atom": -8.169753972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.05030958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.046815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.685000Z",
"spacegroup": 12
},
{
"id": "mp-754894",
"created_at": "2022-09-04T14:44:09.555079Z",
"structure_string": "Li3 Mn4 O8\n1.0\n5.448077 -2.938569 0.000000\n5.448077 2.938569 0.000000\n3.863080 0.000000 4.836667\nLi Mn O\n3 4 8\ndirect\n0.142139 0.142139 0.142139 Li\n0.000000 0.000000 0.000000 Li\n0.857861 0.857861 0.857861 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.718511 0.244992 0.244992 O\n0.244992 0.244992 0.718511 O\n0.244992 0.718511 0.244992 O\n0.265255 0.265255 0.265255 O\n0.755008 0.281489 0.755008 O\n0.734745 0.734745 0.734745 O\n0.755008 0.755008 0.281489 O\n0.281489 0.755008 0.755008 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9519752381658875,
"density_atomic": 0.09685810009676055,
"volume": 154.8657260984379,
"volume_molar": 6.217488009762658,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -112.72064091,
"energy_per_atom": -7.514709394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.55264091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.194000Z",
"spacegroup": 166
}
]
}