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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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{
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"id": "mp-1210649",
"created_at": "2022-09-04T14:48:21.024110Z",
"structure_string": "Nb8 Fe4 S16\n1.0\n0.000000 -3.341298 0.000000\n-8.753289 0.000000 0.000000\n0.000000 0.000000 -18.705335\nNb Fe S\n8 4 16\ndirect\n0.750000 0.882107 0.528702 Nb\n0.250000 0.117893 0.471298 Nb\n0.250000 0.617893 0.028702 Nb\n0.750000 0.382107 0.971298 Nb\n0.750000 0.513339 0.400144 Nb\n0.250000 0.486661 0.599856 Nb\n0.250000 0.986661 0.900144 Nb\n0.750000 0.013339 0.099856 Nb\n0.750000 0.763096 0.852511 Fe\n0.250000 0.236904 0.147489 Fe\n0.250000 0.736904 0.352511 Fe\n0.750000 0.263096 0.647489 Fe\n0.750000 0.683558 0.633289 S\n0.250000 0.316442 0.366711 S\n0.250000 0.816442 0.133289 S\n0.750000 0.183558 0.866711 S\n0.750000 0.628911 0.286356 S\n0.250000 0.371089 0.713644 S\n0.250000 0.871089 0.786356 S\n0.750000 0.128911 0.213644 S\n0.750000 0.966588 0.402011 S\n0.250000 0.033412 0.597989 S\n0.250000 0.533412 0.902011 S\n0.750000 0.466588 0.097989 S\n0.750000 0.830626 0.972500 S\n0.250000 0.169374 0.027500 S\n0.250000 0.669374 0.472500 S\n0.750000 0.330626 0.527500 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"S"
],
"chemical_system": "Fe-Nb-S",
"density": 4.491199042160483,
"density_atomic": 0.051180681283564324,
"volume": 547.0814240409819,
"volume_molar": 11.766433366985861,
"formula_full": "Nb8 Fe4 S16",
"formula_reduced": "Nb2FeS4",
"formula_anonymous": "AB2C4",
"energy": -208.30419524,
"energy_per_atom": -7.439435544285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.25619524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0114649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.672000Z",
"spacegroup": 62
}
]
}