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"structure_string": "Fe13 O14\n1.0\n5.576170 -4.056039 0.000000\n5.576170 4.056039 0.000000\n2.625856 0.000000 6.375736\nFe O\n13 14\ndirect\n0.500000 0.500000 0.500000 Fe\n0.413326 0.719914 0.861636 Fe\n0.861636 0.413326 0.719914 Fe\n0.933919 0.205574 0.342942 Fe\n0.066081 0.794426 0.657058 Fe\n0.280086 0.138364 0.586674 Fe\n0.342942 0.933919 0.205574 Fe\n0.719914 0.861636 0.413326 Fe\n0.794426 0.657058 0.066081 Fe\n0.138364 0.586674 0.280086 Fe\n0.205574 0.342942 0.933919 Fe\n0.586674 0.280086 0.138364 Fe\n0.657058 0.066081 0.794426 Fe\n0.256337 0.256337 0.256337 O\n0.661950 0.963860 0.112435 O\n0.743663 0.743663 0.743663 O\n0.112435 0.661950 0.963860 O\n0.190123 0.473243 0.603327 O\n0.526757 0.396673 0.809877 O\n0.603327 0.190123 0.473243 O\n0.963860 0.112435 0.661950 O\n0.036140 0.887565 0.338050 O\n0.396673 0.809877 0.526757 O\n0.473243 0.603327 0.190123 O\n0.809877 0.526757 0.396673 O\n0.887565 0.338050 0.036140 O\n0.338050 0.036140 0.887565 O\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.469700615946762,
"density_atomic": 0.09361928388164266,
"volume": 288.40212059445474,
"volume_molar": 6.432585798897413,
"formula_full": "Fe13 O14",
"formula_reduced": "Fe13O14",
"formula_anonymous": "A13B14",
"energy": -218.58777698,
"energy_per_atom": -8.095843591851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.64177698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.159000Z",
"spacegroup": 148
},
{
"id": "mp-631635",
"created_at": "2022-09-04T14:45:12.621873Z",
"structure_string": "Ta1 Co1 Sn2\n1.0\n0.000000 3.362004 3.362004\n3.362004 0.000000 3.362004\n3.362004 3.362004 0.000000\nTa Co Sn\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Ta",
"density": 10.428379731449557,
"density_atomic": 0.05263023609424971,
"volume": 76.00193912937877,
"volume_molar": 11.44235938675177,
"formula_full": "Ta1 Co1 Sn2",
"formula_reduced": "TaCoSn2",
"formula_anonymous": "ABC2",
"energy": -24.62223598,
"energy_per_atom": -6.155558995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.62223598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9837173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.949000Z",
"spacegroup": 216
}
]
}