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"structure_string": "Na2 Tb6\n1.0\n3.615079 -6.261501 0.000000\n3.615079 6.261501 0.000000\n0.000000 0.000000 5.770534\nNa Tb\n2 6\ndirect\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.328187 0.164094 0.750000 Tb\n0.835906 0.164094 0.750000 Tb\n0.164094 0.835906 0.250000 Tb\n0.835906 0.671813 0.750000 Tb\n0.164094 0.328187 0.250000 Tb\n0.671813 0.835906 0.250000 Tb\n",
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"nelements": 2,
"elements": [
"Na",
"Tb"
],
"chemical_system": "Na-Tb",
"density": 6.353359006505577,
"density_atomic": 0.03062300043194939,
"volume": 261.24154678368785,
"volume_molar": 19.665417088643665,
"formula_full": "Na2 Tb6",
"formula_reduced": "NaTb3",
"formula_anonymous": "AB3",
"energy": -28.02453718,
"energy_per_atom": -3.5030671475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.02453718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0340146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.503000Z",
"spacegroup": 194
},
{
"id": "mp-755735",
"created_at": "2022-09-04T14:40:33.950982Z",
"structure_string": "Li2 Co4 O3 F8\n1.0\n5.054389 0.000000 0.000000\n-0.767506 6.493544 0.000000\n-1.671393 -2.413594 6.179254\nLi Co O F\n2 4 3 8\ndirect\n0.677869 0.184001 0.405185 Li\n0.322131 0.815999 0.594815 Li\n0.901538 0.248477 0.969382 Co\n0.345646 0.376795 0.772088 Co\n0.654354 0.623205 0.227912 Co\n0.098462 0.751523 0.030618 Co\n0.000000 0.000000 0.000000 O\n0.738158 0.536048 0.956212 O\n0.261842 0.463952 0.043788 O\n0.492515 0.109664 0.807250 F\n0.945711 0.199049 0.667281 F\n0.379234 0.293475 0.499249 F\n0.805203 0.350498 0.248643 F\n0.194797 0.649502 0.751357 F\n0.620766 0.706525 0.500751 F\n0.054289 0.800951 0.332719 F\n0.507485 0.890336 0.192750 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.6811973456985565,
"density_atomic": 0.08382285001551476,
"volume": 202.80866132389286,
"volume_molar": 7.184366504939122,
"formula_full": "Li2 Co4 O3 F8",
"formula_reduced": "Li2Co4O3F8",
"formula_anonymous": "A2B3C4D8",
"energy": -97.28119069,
"energy_per_atom": -5.722422981764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.97219069,
"band_gap": 0.1383999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.914000Z",
"spacegroup": 2
}
]
}