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{
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{
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{
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{
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{
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"structure_string": "Li5 Mn5 Fe2 O12\n1.0\n2.583891 -4.558170 0.208050\n-2.657578 -4.517953 0.104025\n1.015019 -1.790566 -9.707058\nLi Mn Fe O\n5 5 2 12\ndirect\n0.321003 0.843398 0.009179 Li\n0.167457 0.169387 0.496695 Li\n0.835599 0.843398 0.490821 Li\n0.663157 0.169387 0.003305 Li\n0.915879 0.168244 0.250000 Li\n0.994018 0.495088 0.005465 Mn\n0.510894 0.495088 0.494535 Mn\n0.072843 0.854315 0.750000 Mn\n0.576710 0.846581 0.250000 Mn\n0.413129 0.173741 0.750000 Mn\n0.250343 0.499315 0.250000 Fe\n0.743581 0.512837 0.750000 Fe\n0.225224 0.792680 0.377594 O\n0.446755 0.861563 0.637059 O\n0.165874 0.487412 0.624135 O\n0.626547 0.526484 0.127876 O\n0.302719 0.166034 0.137471 O\n0.691682 0.861563 0.862941 O\n0.982095 0.792680 0.122406 O\n0.017417 0.193627 0.884368 O\n0.346714 0.487412 0.875865 O\n0.846969 0.526484 0.372124 O\n0.531247 0.166034 0.362529 O\n0.788956 0.193627 0.615632 O\n",
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{
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{
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"id": "mp-1221782",
"created_at": "2022-09-04T14:39:30.443201Z",
"structure_string": "Mn4 V1 Se5\n1.0\n15.648097 -1.909964 0.000000\n15.648097 1.909964 0.000000\n15.414972 0.000000 3.299931\nMn V Se\n4 1 5\ndirect\n0.600013 0.600013 0.600013 Mn\n0.200099 0.200099 0.200099 Mn\n0.799901 0.799901 0.799901 Mn\n0.399987 0.399987 0.399987 Mn\n0.000000 0.000000 0.000000 V\n0.698512 0.698512 0.698512 Se\n0.099079 0.099079 0.099079 Se\n0.500000 0.500000 0.500000 Se\n0.301488 0.301488 0.301488 Se\n0.900921 0.900921 0.900921 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"V",
"Se"
],
"chemical_system": "Mn-Se-V",
"density": 5.602365863531842,
"density_atomic": 0.050696553317932214,
"volume": 197.2520683464853,
"volume_molar": 11.87879720783675,
"formula_full": "Mn4 V1 Se5",
"formula_reduced": "Mn4VSe5",
"formula_anonymous": "AB4C5",
"energy": -69.16716365,
"energy_per_atom": -6.916716365000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.80716365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6240268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.339000Z",
"spacegroup": 166
}
]
}