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"Se",
"O"
],
"chemical_system": "Ca-Dy-Na-O-Se",
"density": 5.21613722870612,
"density_atomic": 0.07842800768320214,
"volume": 127.50547024467917,
"volume_molar": 7.678558894834496,
"formula_full": "Na1 Ca1 Dy1 Se1 O6",
"formula_reduced": "NaCaDySeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.08632141,
"energy_per_atom": -6.508632141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.96432141,
"band_gap": 2.2461999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.909000Z",
"spacegroup": 216
},
{
"id": "mp-694885",
"created_at": "2022-09-04T14:40:17.379072Z",
"structure_string": "Ca2 La2 Mn2 Nb2 O12\n1.0\n6.315592 0.000000 0.000000\n0.000000 6.032959 0.000000\n0.000000 6.031261 7.447610\nCa La Mn Nb O\n2 2 2 2 12\ndirect\n0.843023 0.191452 0.297764 Ca\n0.156977 0.191452 0.797764 Ca\n0.145157 0.685174 0.298449 La\n0.854843 0.685174 0.798449 La\n0.683561 0.441167 0.547364 Mn\n0.316439 0.441167 0.047364 Mn\n0.300470 0.990494 0.550493 Nb\n0.699530 0.990494 0.050493 Nb\n0.927989 0.205370 0.540153 O\n0.429237 0.857437 0.052900 O\n0.379065 0.324776 0.546133 O\n0.895567 0.717824 0.065532 O\n0.221726 0.283152 0.298758 O\n0.221459 0.803154 0.802453 O\n0.072011 0.205370 0.040153 O\n0.570763 0.857437 0.552900 O\n0.620935 0.324776 0.046133 O\n0.104433 0.717824 0.565532 O\n0.778274 0.283152 0.798758 O\n0.778541 0.803154 0.302453 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Nb",
"O"
],
"chemical_system": "Ca-La-Mn-Nb-O",
"density": 4.948546554628487,
"density_atomic": 0.07048044370223407,
"volume": 283.7666585144674,
"volume_molar": 8.544413802844876,
"formula_full": "Ca2 La2 Mn2 Nb2 O12",
"formula_reduced": "CaLaMnNbO6",
"formula_anonymous": "ABCDE6",
"energy": -175.04410747000003,
"energy_per_atom": -8.7522053735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.46410747,
"band_gap": 2.0477,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.436000Z",
"spacegroup": 7
}
]
}