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"structure_string": "Ni4 S8\n1.0\n4.489291 0.000000 0.000000\n0.000000 6.179521 0.000000\n0.000000 0.000000 6.556756\nNi S\n4 8\ndirect\n0.000000 0.750000 0.359577 Ni\n0.000000 0.250000 0.640423 Ni\n0.500000 0.250000 0.140423 Ni\n0.500000 0.750000 0.859577 Ni\n0.308742 0.454799 0.412210 S\n0.691258 0.045201 0.412210 S\n0.808742 0.545201 0.087790 S\n0.808742 0.045201 0.912210 S\n0.691258 0.545201 0.587790 S\n0.308742 0.954799 0.587790 S\n0.191258 0.454799 0.912210 S\n0.191258 0.954799 0.087790 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 4.485063659786453,
"density_atomic": 0.0659720004969625,
"volume": 181.895348172025,
"volume_molar": 9.12832825234286,
"formula_full": "Ni4 S8",
"formula_reduced": "NiS2",
"formula_anonymous": "AB2",
"energy": -62.15539795000001,
"energy_per_atom": -5.179616495833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.13139795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.836000Z",
"spacegroup": 60
},
{
"id": "mp-756756",
"created_at": "2022-09-04T14:46:54.724741Z",
"structure_string": "Li4 Fe5 Co1 O12\n1.0\n2.450153 4.266830 0.046477\n-2.470021 4.265716 0.024438\n0.041535 0.077686 10.169115\nLi Fe Co O\n4 5 1 12\ndirect\n0.150878 0.495884 0.749928 Li\n0.344490 0.506193 0.248794 Li\n0.648323 0.500668 0.750280 Li\n0.848768 0.498813 0.247207 Li\n0.167083 0.667533 0.499489 Fe\n0.662719 0.676829 0.998784 Fe\n0.336103 0.328702 0.999382 Fe\n0.837263 0.327211 0.499443 Fe\n0.502420 0.999533 0.498772 Fe\n0.999109 0.003056 0.999058 Co\n0.001910 0.664193 0.099720 O\n0.335814 0.662998 0.898682 O\n0.154724 0.354664 0.392165 O\n0.511659 0.640552 0.392954 O\n0.492475 0.353396 0.606817 O\n0.169090 0.997386 0.596116 O\n0.847732 0.641456 0.605926 O\n0.662154 0.342643 0.100366 O\n0.329084 0.002395 0.095095 O\n0.996224 0.341165 0.898058 O\n0.669783 0.003960 0.902566 O\n0.837902 0.997545 0.401753 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.340504312637899,
"density_atomic": 0.10307319574387187,
"volume": 213.44055397940826,
"volume_molar": 5.84258663616534,
"formula_full": "Li4 Fe5 Co1 O12",
"formula_reduced": "Li4Fe5CoO12",
"formula_anonymous": "AB4C5D12",
"energy": -151.05709481,
"energy_per_atom": -6.866231582272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.89509481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.837000Z",
"spacegroup": 12
}
]
}