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{
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{
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{
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{
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{
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{
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"id": "mp-1176400",
"created_at": "2022-09-04T14:47:37.566925Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.675617 0.000000 0.000000\n-0.172039 8.841916 0.000000\n-0.047049 -0.358951 10.328782\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.237085 0.918523 0.878805 Na\n0.247039 0.916311 0.380823 Na\n0.501742 0.740239 0.627109 Na\n0.001748 0.736271 0.127289 Na\n0.499006 0.737708 0.126378 Na\n0.499774 0.259759 0.873101 Na\n0.505793 0.258966 0.375949 Na\n0.996471 0.259387 0.376554 Na\n0.031395 0.716084 0.613566 Li\n0.969503 0.280942 0.884787 Li\n0.778053 0.089916 0.629224 Li\n0.755749 0.099726 0.119795 Li\n0.748318 0.651178 0.887525 Fe\n0.756012 0.646677 0.395263 Fe\n0.247965 0.347165 0.614028 Fe\n0.242736 0.348748 0.107288 Fe\n0.236202 0.584562 0.851521 P\n0.253621 0.584248 0.359151 P\n0.758545 0.409431 0.650321 P\n0.746356 0.409239 0.143167 P\n0.759884 0.958052 0.862307 C\n0.752507 0.948941 0.357817 C\n0.241549 0.050098 0.635855 C\n0.247649 0.057116 0.136608 C\n0.225591 0.904011 0.641466 O\n0.255634 0.912424 0.146637 O\n0.751931 0.920892 0.983160 O\n0.752207 0.920536 0.480562 O\n0.750064 0.852222 0.770950 O\n0.759996 0.836484 0.272323 O\n0.060513 0.684947 0.899490 O\n0.433210 0.673145 0.890121 O\n0.071128 0.679286 0.407458 O\n0.443811 0.681926 0.396712 O\n0.225050 0.567188 0.700291 O\n0.772771 0.567678 0.589255 O\n0.244185 0.562327 0.208649 O\n0.745562 0.563509 0.078235 O\n0.225961 0.425269 0.909621 O\n0.768240 0.431272 0.800996 O\n0.255823 0.428922 0.421693 O\n0.756996 0.434492 0.292943 O\n0.563548 0.320349 0.610854 O\n0.932096 0.304253 0.605771 O\n0.556583 0.310914 0.106895 O\n0.925265 0.309034 0.095858 O\n0.251913 0.135770 0.740511 O\n0.240368 0.146147 0.239810 O\n0.247514 0.115556 0.524570 O\n0.245921 0.117981 0.023768 O\n0.777358 0.098508 0.830028 O\n0.746058 0.085671 0.317141 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.873477059343704,
"density_atomic": 0.08529359814870197,
"volume": 609.6588856451164,
"volume_molar": 7.060483894114681,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.47985074,
"energy_per_atom": -7.086150975769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.21985074,
"band_gap": 3.8095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9979685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.094000Z",
"spacegroup": 1
}
]
}