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"id": "mp-504142",
"created_at": "2022-09-04T14:39:23.269985Z",
"structure_string": "Fe4 P16 O48\n1.0\n9.136325 0.000000 0.000000\n0.000000 9.409564 0.000000\n0.000000 0.000000 10.486506\nFe P O\n4 16 48\ndirect\n0.250000 0.013174 0.788529 Fe\n0.750000 0.486826 0.288529 Fe\n0.250000 0.513174 0.711471 Fe\n0.750000 0.986826 0.211471 Fe\n0.750000 0.198260 0.609334 P\n0.548813 0.211862 0.389870 P\n0.951187 0.211862 0.389870 P\n0.250000 0.234738 0.517360 P\n0.750000 0.265262 0.017360 P\n0.048813 0.288138 0.889870 P\n0.451187 0.288138 0.889870 P\n0.250000 0.301740 0.109334 P\n0.750000 0.698260 0.890666 P\n0.548813 0.711862 0.110130 P\n0.951187 0.711862 0.110130 P\n0.250000 0.734738 0.982640 P\n0.750000 0.765262 0.482640 P\n0.048813 0.788138 0.610130 P\n0.451187 0.788138 0.610130 P\n0.250000 0.801740 0.390666 P\n0.587195 0.106858 0.287558 O\n0.912805 0.106858 0.287558 O\n0.750000 0.110927 0.053579 O\n0.750000 0.113146 0.731000 O\n0.250000 0.127389 0.622960 O\n0.094028 0.136337 0.869963 O\n0.405972 0.136337 0.869963 O\n0.612550 0.153807 0.524686 O\n0.887450 0.153807 0.524686 O\n0.250000 0.146839 0.147211 O\n0.120657 0.198810 0.418647 O\n0.379343 0.198810 0.418647 O\n0.620657 0.301190 0.918647 O\n0.879343 0.301190 0.918647 O\n0.750000 0.353161 0.647211 O\n0.112550 0.346193 0.024686 O\n0.387450 0.346193 0.024686 O\n0.594028 0.363663 0.369963 O\n0.905972 0.363663 0.369963 O\n0.750000 0.372611 0.122960 O\n0.250000 0.386854 0.231000 O\n0.250000 0.389073 0.553579 O\n0.087195 0.393142 0.787558 O\n0.412805 0.393142 0.787558 O\n0.587195 0.606858 0.212442 O\n0.912805 0.606858 0.212442 O\n0.750000 0.610927 0.446421 O\n0.750000 0.613146 0.769000 O\n0.250000 0.627389 0.877040 O\n0.094028 0.636337 0.630037 O\n0.405972 0.636337 0.630037 O\n0.612550 0.653807 0.975314 O\n0.887450 0.653807 0.975314 O\n0.250000 0.646839 0.352789 O\n0.120657 0.698810 0.081353 O\n0.379343 0.698810 0.081353 O\n0.620657 0.801190 0.581353 O\n0.879343 0.801190 0.581353 O\n0.750000 0.853161 0.852789 O\n0.112550 0.846193 0.475314 O\n0.387450 0.846193 0.475314 O\n0.594028 0.863663 0.130037 O\n0.905972 0.863663 0.130037 O\n0.750000 0.872611 0.377040 O\n0.250000 0.886854 0.269000 O\n0.250000 0.889073 0.946421 O\n0.087195 0.893142 0.712442 O\n0.412805 0.893142 0.712442 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.738849558186473,
"density_atomic": 0.07542877637075666,
"volume": 901.5127020721927,
"volume_molar": 7.983877042362777,
"formula_full": "Fe4 P16 O48",
"formula_reduced": "Fe(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -516.77060924,
"energy_per_atom": -7.599567782941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.77060924,
"band_gap": 0.6162,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0111928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.594000Z",
"spacegroup": 62
}
]
}