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"structure_string": "Cs1 Mg14 Si1 O16\n1.0\n8.826174 0.000000 0.000000\n0.000000 8.527315 0.000000\n0.000000 -0.000000 4.638213\nCs Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.247025 0.500000 Mg\n-0.000000 0.752975 0.500000 Mg\n0.500000 0.249269 0.500000 Mg\n0.500000 0.750731 0.500000 Mg\n0.249464 0.000000 0.500000 Mg\n0.260027 0.500000 0.500000 Mg\n0.750536 0.000000 0.500000 Mg\n0.739973 0.500000 0.500000 Mg\n0.262780 0.249792 -0.000000 Mg\n0.262780 0.750208 0.000000 Mg\n0.737220 0.249792 0.000000 Mg\n0.737220 0.750208 0.000000 Mg\n-0.000000 0.000000 0.000000 Si\n0.237568 0.000000 0.000000 O\n0.286806 0.500000 0.000000 O\n0.762432 0.000000 -0.000000 O\n0.713194 0.500000 0.000000 O\n0.249589 0.249369 0.500000 O\n0.249589 0.750631 0.500000 O\n0.750411 0.249369 0.500000 O\n0.750411 0.750631 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.196584 0.000000 O\n-0.000000 0.803416 -0.000000 O\n0.500000 0.238534 0.000000 O\n0.500000 0.761466 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Si",
"O"
],
"chemical_system": "Cs-Mg-O-Si",
"density": 3.6020826616560235,
"density_atomic": 0.09166731240068995,
"volume": 349.08844998229864,
"volume_molar": 6.569561823386319,
"formula_full": "Cs1 Mg14 Si1 O16",
"formula_reduced": "CsMg14SiO16",
"formula_anonymous": "ABC14D16",
"energy": -192.01075739,
"energy_per_atom": -6.0003361684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.01875739,
"band_gap": 0.4996999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.673000Z",
"spacegroup": 47
},
{
"id": "mp-999552",
"created_at": "2022-09-04T14:40:02.955580Z",
"structure_string": "Mn1 Ga1 Fe1 Co1\n1.0\n2.858047 2.858047 0.000000\n2.858047 0.000000 -2.858047\n0.000000 2.858047 -2.858047\nMn Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Mn",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Mn",
"density": 8.51542499462186,
"density_atomic": 0.08566864473267913,
"volume": 46.69152888412815,
"volume_molar": 7.029573980995635,
"formula_full": "Mn1 Ga1 Fe1 Co1",
"formula_reduced": "MnGaFeCo",
"formula_anonymous": "ABCD",
"energy": -28.30571739,
"energy_per_atom": -7.0764293475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.30571739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0203935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.775000Z",
"spacegroup": 216
}
]
}