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{
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"structure_string": "Cs2 Na4 B2 O6\n1.0\n5.678288 0.000000 0.000000\n0.000000 5.860549 0.000000\n0.000000 0.000000 6.326423\nCs Na B O\n2 4 2 6\ndirect\n0.873349 0.500000 0.500000 Cs\n0.126651 0.000000 0.000000 Cs\n0.360000 0.500000 0.768607 Na\n0.360000 0.500000 0.231393 Na\n0.640000 0.000000 0.731393 Na\n0.640000 0.000000 0.268607 Na\n0.781184 0.500000 0.000000 B\n0.218816 0.000000 0.500000 B\n0.651247 0.294555 0.000000 O\n0.348753 0.205445 0.500000 O\n0.026373 0.500000 0.000000 O\n0.973627 0.000000 0.500000 O\n0.348753 0.794555 0.500000 O\n0.651247 0.705445 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cs",
"Na",
"B",
"O"
],
"chemical_system": "B-Cs-Na-O",
"density": 3.7495894311140185,
"density_atomic": 0.06649884339763097,
"volume": 210.52997743564893,
"volume_molar": 9.056008273693584,
"formula_full": "Cs2 Na4 B2 O6",
"formula_reduced": "CsNa2BO3",
"formula_anonymous": "ABC2D3",
"energy": -81.36574073,
"energy_per_atom": -5.811838623571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.24374073,
"band_gap": 3.2483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.225000Z",
"spacegroup": 59
},
{
"id": "mp-1100570",
"created_at": "2022-09-04T14:48:08.475144Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.891389 0.000000 0.000000\n0.000000 5.163932 0.000000\n0.000000 2.236721 19.288486\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.509778 0.993478 Li\n0.000000 0.616759 0.125141 Li\n0.500000 0.745619 0.250384 Li\n0.000000 0.878901 0.374088 Li\n0.500000 0.002578 0.502936 Li\n0.000000 0.390101 0.875447 Li\n0.500000 0.248117 0.749823 Li\n0.000000 0.125062 0.627794 Li\n0.500000 0.861200 0.874244 Li\n0.000000 0.983991 0.995056 Mn\n0.500000 0.371274 0.376785 Mn\n0.500000 0.120349 0.122864 Co\n0.000000 0.245229 0.248418 Co\n0.000000 0.514106 0.503258 Co\n0.500000 0.646194 0.627471 Co\n0.000000 0.753998 0.755998 Co\n0.500000 0.171628 0.943793 O\n0.000000 0.264814 0.063821 O\n0.500000 0.427288 0.189750 O\n0.000000 0.536439 0.316950 O\n0.500000 0.673933 0.446728 O\n0.000000 0.015830 0.803234 O\n0.500000 0.928628 0.689270 O\n0.000000 0.811485 0.568112 O\n0.500000 0.822383 0.055039 O\n0.000000 0.966343 0.181054 O\n0.500000 0.063602 0.305844 O\n0.000000 0.201854 0.434250 O\n0.500000 0.350345 0.559754 O\n0.000000 0.713911 0.941755 O\n0.500000 0.556973 0.808425 O\n0.000000 0.481287 0.689035 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.168723547016267,
"density_atomic": 0.11111298093243699,
"volume": 287.99515350468204,
"volume_molar": 5.4198354768843835,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.11011779,
"energy_per_atom": -6.5034411809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.59211779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0012622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.427000Z",
"spacegroup": 6
}
]
}