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{
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{
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{
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{
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"id": "mp-1245888",
"created_at": "2022-09-04T14:39:49.827280Z",
"structure_string": "Ca1 Os1 N2\n1.0\n5.448960 0.273435 0.172166\n4.325070 3.325613 0.172166\n4.325070 1.592601 2.924545\nCa Os N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Os\n0.768336 0.768336 0.768336 N\n0.231664 0.231664 0.231664 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Os",
"N"
],
"chemical_system": "Ca-N-Os",
"density": 9.135105684624966,
"density_atomic": 0.08518518761403275,
"volume": 46.956520400279906,
"volume_molar": 7.0694693862574285,
"formula_full": "Ca1 Os1 N2",
"formula_reduced": "CaOsN2",
"formula_anonymous": "ABC2",
"energy": -31.2356338,
"energy_per_atom": -7.80890845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.5136338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0170211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.195000Z",
"spacegroup": 166
},
{
"id": "mp-759844",
"created_at": "2022-09-04T14:39:49.829346Z",
"structure_string": "Li6 Mn1 F8\n1.0\n0.000000 4.214277 4.214277\n4.214277 0.000000 4.214277\n4.214277 4.214277 0.000000\nLi Mn F\n6 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.753333 0.246667 0.246667 F\n0.753333 0.753333 0.246667 F\n0.246667 0.753333 0.246667 F\n0.753333 0.246667 0.753333 F\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.246667 0.753333 0.753333 F\n0.246667 0.246667 0.753333 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.7574065334276643,
"density_atomic": 0.10020560849108566,
"volume": 149.69222008501058,
"volume_molar": 6.009784133525552,
"formula_full": "Li6 Mn1 F8",
"formula_reduced": "Li6MnF8",
"formula_anonymous": "AB6C8",
"energy": -81.76854313,
"energy_per_atom": -5.451236208666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.40454313,
"band_gap": 4.3206,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.924000Z",
"spacegroup": 225
}
]
}