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{
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"created_at": "2022-09-04T14:40:52.366823Z",
"structure_string": "Li4 Cu2 F12\n1.0\n4.668066 0.000000 0.000000\n0.000000 4.668066 0.000000\n0.000000 0.000000 8.944212\nLi Cu F\n4 2 12\ndirect\n0.500000 0.500000 0.336875 Li\n0.500000 0.500000 0.663125 Li\n0.000000 0.000000 0.163125 Li\n0.000000 0.000000 0.836875 Li\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.688701 0.311299 0.155390 F\n0.688701 0.311299 0.844610 F\n0.713516 0.286484 0.500000 F\n0.786484 0.786484 0.000000 F\n0.811299 0.811299 0.344610 F\n0.811299 0.811299 0.655390 F\n0.188701 0.188701 0.344610 F\n0.188701 0.188701 0.655390 F\n0.213516 0.213516 0.000000 F\n0.286484 0.713516 0.500000 F\n0.311299 0.688701 0.155390 F\n0.311299 0.688701 0.844610 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.2617206148989424,
"density_atomic": 0.09235415628462627,
"volume": 194.90189423122226,
"volume_molar": 6.520703563616958,
"formula_full": "Li4 Cu2 F12",
"formula_reduced": "Li2CuF6",
"formula_anonymous": "AB2C6",
"energy": -78.80888589,
"energy_per_atom": -4.378271438333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.26488589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.086000Z",
"spacegroup": 136
},
{
"id": "mp-1102690",
"created_at": "2022-09-04T14:40:52.368067Z",
"structure_string": "Mn4 Ni4 P4\n1.0\n5.843183 0.000000 0.000000\n0.000000 3.436711 0.000000\n0.000000 0.000000 6.751569\nMn Ni P\n4 4 4\ndirect\n0.031371 0.250000 0.158764 Mn\n0.531371 0.250000 0.341236 Mn\n0.968629 0.750000 0.841236 Mn\n0.468629 0.750000 0.658764 Mn\n0.139285 0.250000 0.564525 Ni\n0.639285 0.250000 0.935475 Ni\n0.860715 0.750000 0.435475 Ni\n0.360715 0.750000 0.064525 Ni\n0.759005 0.250000 0.629532 P\n0.259005 0.250000 0.870468 P\n0.240995 0.750000 0.370468 P\n0.740995 0.750000 0.129532 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"P"
],
"chemical_system": "Mn-Ni-P",
"density": 7.08428148283122,
"density_atomic": 0.08850830721707219,
"volume": 135.5804938238085,
"volume_molar": 6.804040150977378,
"formula_full": "Mn4 Ni4 P4",
"formula_reduced": "MnNiP",
"formula_anonymous": "ABC",
"energy": -88.08459001,
"energy_per_atom": -7.340382500833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.08459001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4430129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.032000Z",
"spacegroup": 62
}
]
}