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{
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{
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{
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"structure_string": "Li3 Fe1 Cu2 O6\n1.0\n1.476241 6.443341 0.000000\n-1.476241 6.443341 0.000000\n0.000000 1.392403 5.752207\nLi Fe Cu O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.171237 0.171237 0.163954 Li\n0.828763 0.828763 0.836046 Li\n0.500000 0.500000 0.000000 Fe\n0.167694 0.167694 0.666649 Cu\n0.832306 0.832306 0.333351 Cu\n0.664978 0.664978 0.904570 O\n0.328380 0.328380 0.570104 O\n0.335022 0.335022 0.095430 O\n0.996777 0.996777 0.238495 O\n0.003223 0.003223 0.761505 O\n0.671620 0.671620 0.429896 O\n",
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"energy": -37.08002696,
"energy_per_atom": -7.416005392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.54902696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9247765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.488000Z",
"spacegroup": 123
},
{
"id": "mp-1228819",
"created_at": "2022-09-04T14:48:04.023891Z",
"structure_string": "As4 S2\n1.0\n-3.506480 3.506480 2.485919\n3.506480 -3.506480 2.485919\n3.506480 3.506480 -2.485919\nAs S\n4 2\ndirect\n0.125000 0.875000 0.250000 As\n0.625000 0.875000 0.750000 As\n0.125000 0.375000 0.250000 As\n0.125000 0.875000 0.750000 As\n0.750000 0.250000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 4.9413051245689905,
"density_atomic": 0.049075140661961246,
"volume": 122.2614936822927,
"volume_molar": 12.271265408043625,
"formula_full": "As4 S2",
"formula_reduced": "As2S",
"formula_anonymous": "AB2",
"energy": -27.5359425,
"energy_per_atom": -4.58932375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.529942500000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.545000Z",
"spacegroup": 141
}
]
}