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{
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{
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{
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{
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"density_atomic": 0.10103489430296624,
"volume": 395.90282422679445,
"volume_molar": 5.960456336938236,
"formula_full": "Mg2 Cr8 Cu6 O24",
"formula_reduced": "MgCr4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -294.914038,
"energy_per_atom": -7.37285095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -262.434038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.984000Z",
"spacegroup": 204
},
{
"id": "mp-31780",
"created_at": "2022-09-04T14:46:00.752598Z",
"structure_string": "Fe8 P6 O24\n1.0\n6.409469 6.107270 0.000000\n-6.409469 6.107270 0.000000\n0.000000 2.760233 5.953793\nFe P O\n8 6 24\ndirect\n0.646953 0.934465 0.616820 Fe\n0.246835 0.755857 0.247141 Fe\n0.508042 0.501633 0.740173 Fe\n0.934465 0.646953 0.116820 Fe\n0.060406 0.369123 0.882436 Fe\n0.501633 0.508042 0.240173 Fe\n0.755857 0.246835 0.747141 Fe\n0.369123 0.060406 0.382436 Fe\n0.345359 0.131499 0.870852 P\n0.710075 0.289049 0.248154 P\n0.131499 0.345359 0.370852 P\n0.880268 0.641691 0.631378 P\n0.289049 0.710075 0.748154 P\n0.641691 0.880268 0.131378 P\n0.269177 0.483657 0.312651 O\n0.261961 0.823507 0.535663 O\n0.809218 0.789407 0.659893 O\n0.468534 0.726380 0.738069 O\n0.789407 0.809218 0.159893 O\n0.504216 0.742793 0.172052 O\n0.672777 0.003625 0.895526 O\n0.578498 0.964515 0.312714 O\n0.330314 0.010429 0.105456 O\n0.391007 0.046614 0.689297 O\n0.823507 0.261961 0.035663 O\n0.734516 0.182471 0.462752 O\n0.198354 0.187604 0.380675 O\n0.531235 0.267915 0.248298 O\n0.964515 0.578498 0.812714 O\n0.483657 0.269177 0.812651 O\n0.046614 0.391007 0.189297 O\n0.010429 0.330314 0.605456 O\n0.726380 0.468534 0.238069 O\n0.182471 0.734516 0.962752 O\n0.742793 0.504216 0.672052 O\n0.267915 0.531235 0.748298 O\n0.003625 0.672777 0.395526 O\n0.187604 0.198354 0.880675 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.621606419271943,
"density_atomic": 0.08152497945697765,
"volume": 466.11480619940977,
"volume_molar": 7.386865719086753,
"formula_full": "Fe8 P6 O24",
"formula_reduced": "Fe4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -305.96349973,
"energy_per_atom": -8.051671045526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.42749973,
"band_gap": 1.5799,
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"is_magnetic": true,
"total_magnetization": 34.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.112000Z",
"spacegroup": 9
}
]
}