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"id": "mp-766084",
"created_at": "2022-09-04T14:41:10.809518Z",
"structure_string": "Li7 Nb12 O24\n1.0\n5.146907 0.000000 0.000000\n0.000461 8.925515 0.000000\n-2.552982 -1.487618 10.617029\nLi Nb O\n7 12 24\ndirect\n0.746758 0.583310 0.999841 Li\n0.253242 0.416690 0.000159 Li\n0.000270 0.333598 0.500529 Li\n0.000000 0.000000 0.500000 Li\n0.253219 0.083362 0.000132 Li\n0.746781 0.916638 0.999868 Li\n0.999730 0.666402 0.499471 Li\n0.039798 0.454245 0.247445 Nb\n0.960202 0.545755 0.752555 Nb\n0.547963 0.292153 0.252977 Nb\n0.462051 0.371915 0.746535 Nb\n0.039851 0.128247 0.247440 Nb\n0.951393 0.208606 0.752395 Nb\n0.538081 0.956413 0.253482 Nb\n0.461919 0.043587 0.746518 Nb\n0.048607 0.791394 0.247605 Nb\n0.960149 0.871753 0.752560 Nb\n0.537949 0.628085 0.253465 Nb\n0.452037 0.707847 0.747023 Nb\n0.358000 0.555369 0.868190 O\n0.777475 0.480038 0.370606 O\n0.222525 0.519962 0.629394 O\n0.642000 0.444631 0.131810 O\n0.855738 0.400237 0.871234 O\n0.747486 0.357052 0.635244 O\n0.161275 0.271460 0.128614 O\n0.258027 0.310865 0.365216 O\n0.343166 0.228097 0.868014 O\n0.219556 0.188408 0.629777 O\n0.777479 0.143567 0.370596 O\n0.641958 0.099305 0.131779 O\n0.855621 0.056882 0.871280 O\n0.252533 0.978723 0.364767 O\n0.144379 0.943118 0.128720 O\n0.747467 0.021277 0.635233 O\n0.358042 0.900695 0.868221 O\n0.656834 0.771903 0.131986 O\n0.780444 0.811592 0.370223 O\n0.222521 0.856433 0.629404 O\n0.838725 0.728540 0.871386 O\n0.741973 0.689135 0.634784 O\n0.252514 0.642948 0.364756 O\n0.144262 0.599763 0.128766 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 5.268450187795859,
"density_atomic": 0.0881628958358499,
"volume": 487.7335254511321,
"volume_molar": 6.830697543343627,
"formula_full": "Li7 Nb12 O24",
"formula_reduced": "Li7Nb12O24",
"formula_anonymous": "A7B12C24",
"energy": -370.27161626,
"energy_per_atom": -8.610967819999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.78361626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1497018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.469000Z",
"spacegroup": 2
}
]
}