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{
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{
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{
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"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.931411 0.000000 0.000000\n0.000000 5.958961 0.000000\n0.000000 0.262491 8.341531\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.253876 0.255329 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.746124 0.744671 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.260977 0.736777 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.739023 0.263223 Co\n0.000000 0.781652 0.006123 O\n0.500000 0.014542 0.767813 O\n0.000000 0.252690 0.510219 O\n0.500000 0.511082 0.240677 O\n0.000000 0.747310 0.489781 O\n0.500000 0.985458 0.232187 O\n0.000000 0.218348 0.993877 O\n0.500000 0.488918 0.759323 O\n",
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{
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"id": "mp-1190091",
"created_at": "2022-09-04T14:40:27.732166Z",
"structure_string": "Eu1 Fe4 Cu3 O12\n1.0\n-3.747351 3.747351 3.747351\n3.747351 -3.747351 3.747351\n3.747351 3.747351 -3.747351\nEu Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.311542 0.166532 0.478075 O\n0.688458 0.833468 0.521925 O\n0.311542 0.833468 0.145010 O\n0.688458 0.166532 0.854990 O\n0.833468 0.521925 0.688458 O\n0.166532 0.478075 0.311542 O\n0.166532 0.854990 0.688458 O\n0.833468 0.145010 0.311542 O\n0.145010 0.311542 0.833468 O\n0.854990 0.688458 0.166532 O\n0.478075 0.311542 0.166532 O\n0.521925 0.688458 0.833468 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Eu-Fe-O",
"density": 5.979580984717111,
"density_atomic": 0.09501603058104333,
"volume": 210.49079694969078,
"volume_molar": 6.338026039578082,
"formula_full": "Eu1 Fe4 Cu3 O12",
"formula_reduced": "EuFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -146.98146082,
"energy_per_atom": -7.349073041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.71346082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9655377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.030000Z",
"spacegroup": 204
}
]
}