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{
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{
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{
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"structure_string": "Sr2 Fe1 Mo1 N1 O5\n1.0\n3.962025 3.969914 0.000000\n-3.962025 3.969914 0.000000\n0.000000 3.961403 4.120577\nSr Fe Mo N O\n2 1 1 1 5\ndirect\n0.770872 0.270678 0.460470 Sr\n0.270678 0.770872 0.460470 Sr\n0.512892 0.512892 0.973561 Fe\n0.022468 0.022468 0.956213 Mo\n0.241626 0.241626 0.526191 N\n0.741307 0.232898 0.026092 O\n0.232898 0.741307 0.026092 O\n0.733959 0.733959 0.517959 O\n0.226431 0.226431 0.037847 O\n0.746870 0.746870 0.015104 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Mo",
"N",
"O"
],
"chemical_system": "Fe-Mo-N-O-Sr",
"density": 5.393546887294365,
"density_atomic": 0.07714604387342515,
"volume": 129.6242749194913,
"volume_molar": 7.806156294781144,
"formula_full": "Sr2 Fe1 Mo1 N1 O5",
"formula_reduced": "Sr2FeMoNO5",
"formula_anonymous": "ABCD2E5",
"energy": -77.45534843,
"energy_per_atom": -7.745534843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.20134843,
"band_gap": 1.2846999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9997263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.742000Z",
"spacegroup": 8
},
{
"id": "mp-1008275",
"created_at": "2022-09-04T14:40:11.914730Z",
"structure_string": "Cr3 Ni1\n1.0\n2.879933 2.879933 0.000000\n2.879933 0.000000 -2.879933\n0.000000 2.879933 -2.879933\nCr Ni\n3 1\ndirect\n0.250000 0.250000 0.250000 Cr\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Ni"
],
"chemical_system": "Cr-Ni",
"density": 7.462201545998606,
"density_atomic": 0.08373033771397,
"volume": 47.77240972876931,
"volume_molar": 7.1923043957760555,
"formula_full": "Cr3 Ni1",
"formula_reduced": "Cr3Ni",
"formula_anonymous": "AB3",
"energy": -34.06228929,
"energy_per_atom": -8.5155723225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.06228929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5558585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.995000Z",
"spacegroup": 225
}
]
}