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{
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{
"id": "mp-1104955",
"created_at": "2022-09-04T14:40:15.743508Z",
"structure_string": "Sr1 Nb5 Se8\n1.0\n0.000000 -3.550983 0.000000\n-9.211390 1.775492 0.000000\n2.341795 0.000000 -9.101208\nSr Nb Se\n1 5 8\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.359670 0.719340 0.012089 Nb\n0.640330 0.280660 0.987911 Nb\n0.287762 0.575524 0.625593 Nb\n0.712238 0.424476 0.374407 Nb\n0.573461 0.146923 0.192652 Se\n0.426539 0.853077 0.807348 Se\n0.078759 0.157517 0.796028 Se\n0.921241 0.842483 0.203972 Se\n0.146071 0.292143 0.502098 Se\n0.853929 0.707857 0.497902 Se\n0.240469 0.480937 0.158983 Se\n0.759531 0.519063 0.841017 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"Se"
],
"chemical_system": "Nb-Se-Sr",
"density": 6.603380647826024,
"density_atomic": 0.04702786170362114,
"volume": 297.69586566003704,
"volume_molar": 12.805474333391382,
"formula_full": "Sr1 Nb5 Se8",
"formula_reduced": "SrNb5Se8",
"formula_anonymous": "AB5C8",
"energy": -97.05426129,
"energy_per_atom": -6.932447235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.27826129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4116063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.879000Z",
"spacegroup": 12
},
{
"id": "mp-1102869",
"created_at": "2022-09-04T14:40:15.749933Z",
"structure_string": "Zr4 Si4 Ir4\n1.0\n3.989546 0.000000 0.000000\n0.000000 6.591333 0.000000\n0.000000 0.000000 7.450976\nZr Si Ir\n4 4 4\ndirect\n0.250000 0.018583 0.317935 Zr\n0.250000 0.518583 0.182065 Zr\n0.750000 0.981417 0.682065 Zr\n0.750000 0.481417 0.817935 Zr\n0.250000 0.278603 0.618406 Si\n0.250000 0.778603 0.881594 Si\n0.750000 0.721397 0.381594 Si\n0.750000 0.221397 0.118406 Si\n0.250000 0.151975 0.934953 Ir\n0.250000 0.651975 0.565047 Ir\n0.750000 0.848025 0.065047 Ir\n0.750000 0.348025 0.434953 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Zr",
"density": 10.560736094883545,
"density_atomic": 0.06124510047900865,
"volume": 195.93404053786998,
"volume_molar": 9.832853098288327,
"formula_full": "Zr4 Si4 Ir4",
"formula_reduced": "ZrSiIr",
"formula_anonymous": "ABC",
"energy": -104.7155005,
"energy_per_atom": -8.726291708333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.7155005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.497000Z",
"spacegroup": 62
}
]
}