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{
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{
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"chemical_system": "F-Sc-Tl",
"density": 6.335648487270514,
"density_atomic": 0.04941633629024424,
"volume": 404.72445959026703,
"volume_molar": 12.1865383233376,
"formula_full": "Sc2 Tl6 F12",
"formula_reduced": "ScTl3F6",
"formula_anonymous": "AB3C6",
"energy": -108.35590239,
"energy_per_atom": -5.4177951195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.81190239,
"band_gap": 3.6697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.781000Z",
"spacegroup": 128
},
{
"id": "mp-1177426",
"created_at": "2022-09-04T14:39:06.752068Z",
"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sn",
"density": 4.930128903442078,
"density_atomic": 0.08895750725871508,
"volume": 314.75702122101524,
"volume_molar": 6.7696824535402165,
"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
"formula_reduced": "Li4Fe3Cu2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -180.43089486,
"energy_per_atom": -6.4439605307142855,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -162.67089486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7089323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.088000Z",
"spacegroup": 8
}
]
}