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{
"id": "mp-1028368",
"created_at": "2022-09-04T14:41:13.150460Z",
"structure_string": "Na1 Mg14 Ni1\n1.0\n6.424184 0.000000 -0.000000\n-3.212092 5.563506 -0.000000\n0.000000 -0.000000 9.874192\nNa Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Na\n0.157638 0.828818 0.125000 Mg\n0.175000 0.837500 0.625000 Mg\n0.671182 0.342362 0.125000 Mg\n0.662500 0.325000 0.625000 Mg\n0.671182 0.828818 0.125000 Mg\n0.662500 0.837500 0.625000 Mg\n0.327099 0.172901 0.356658 Mg\n0.327099 0.172901 0.893342 Mg\n0.327099 0.654198 0.356658 Mg\n0.327099 0.654198 0.893342 Mg\n0.845802 0.172901 0.356658 Mg\n0.845802 0.172901 0.893342 Mg\n0.833333 0.666667 0.380342 Mg\n0.833333 0.666667 0.869658 Mg\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Ni"
],
"chemical_system": "Mg-Na-Ni",
"density": 1.985387351950585,
"density_atomic": 0.045336906448091484,
"volume": 352.91336029552895,
"volume_molar": 13.28308707365169,
"formula_full": "Na1 Mg14 Ni1",
"formula_reduced": "NaMg14Ni",
"formula_anonymous": "ABC14",
"energy": -28.5964922,
"energy_per_atom": -1.7872807625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.5964922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.677000Z",
"spacegroup": 187
},
{
"id": "mp-759813",
"created_at": "2022-09-04T14:41:13.672381Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n1.462476 0.856895 4.850532\n-2.920937 5.194417 -0.036553\n-6.173440 -6.853961 4.933557\nLi Ti V O\n8 4 4 16\ndirect\n0.999987 0.500002 0.500004 Li\n0.500007 0.749999 0.999997 Li\n0.999987 0.000002 0.500004 Li\n0.500012 0.249998 0.999996 Li\n0.500014 0.250008 0.499996 Li\n0.999990 0.500012 0.000006 Li\n0.500013 0.750006 0.499996 Li\n0.999991 0.000012 0.000006 Li\n0.249985 0.624972 0.250011 Ti\n0.750026 0.874959 0.749983 Ti\n0.249984 0.124967 0.250011 Ti\n0.750025 0.374953 0.749983 Ti\n0.749981 0.375008 0.249993 V\n0.250021 0.625012 0.750000 V\n0.749980 0.875008 0.249993 V\n0.250022 0.125012 0.750001 V\n0.895171 0.684019 0.368009 O\n0.395247 0.934019 0.868014 O\n0.895170 0.184011 0.368009 O\n0.395247 0.434014 0.868014 O\n0.604763 0.065999 0.131989 O\n0.104825 0.315996 0.631986 O\n0.604763 0.566004 0.131989 O\n0.104825 0.816005 0.631987 O\n0.364843 0.432249 0.364533 O\n0.864838 0.682251 0.864536 O\n0.364825 0.932251 0.364537 O\n0.864822 0.182251 0.864537 O\n0.135166 0.317749 0.135472 O\n0.635161 0.567749 0.635472 O\n0.135183 0.817748 0.135470 O\n0.635179 0.067746 0.635467 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.8821285635272407,
"density_atomic": 0.10585308084044974,
"volume": 302.3057972987387,
"volume_molar": 5.689150199678226,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.38095769,
"energy_per_atom": -7.8244049278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.58895769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.718000Z",
"spacegroup": 10
}
]
}