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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-1106185",
"created_at": "2022-09-04T14:42:38.622840Z",
"structure_string": "U4 Cr4 Se12\n1.0\n0.000000 -6.405546 0.000000\n-7.414568 0.000000 0.000000\n0.000000 0.000000 -9.268281\nU Cr Se\n4 4 12\ndirect\n0.558972 0.124260 0.750000 U\n0.941028 0.624260 0.750000 U\n0.441028 0.875740 0.250000 U\n0.058972 0.375740 0.250000 U\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.341235 0.177792 0.443858 Se\n0.158765 0.677792 0.056142 Se\n0.658765 0.822208 0.943858 Se\n0.841235 0.322208 0.556142 Se\n0.658765 0.822208 0.556142 Se\n0.841235 0.322208 0.943858 Se\n0.341235 0.177792 0.056142 Se\n0.158765 0.677792 0.443858 Se\n0.348582 0.457282 0.750000 Se\n0.151418 0.957282 0.750000 Se\n0.651418 0.542718 0.250000 Se\n0.848582 0.042718 0.250000 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-U",
"density": 7.950605732951332,
"density_atomic": 0.04543481838181998,
"volume": 440.1910409749251,
"volume_molar": 13.254462050209632,
"formula_full": "U4 Cr4 Se12",
"formula_reduced": "UCrSe3",
"formula_anonymous": "ABC3",
"energy": -148.61569842,
"energy_per_atom": -7.430784921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.95169842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.340000Z",
"spacegroup": 62
},
{
"id": "mp-1223965",
"created_at": "2022-09-04T14:42:38.651171Z",
"structure_string": "In3 Bi1 Te4\n1.0\n-4.208340 4.208340 3.649243\n4.208340 -4.208340 3.649243\n4.208340 4.208340 -3.649243\nIn Bi Te\n3 1 4\ndirect\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Bi\n0.939892 0.439892 0.879784 Te\n0.560108 0.060108 0.120216 Te\n0.060108 0.939892 0.500000 Te\n0.439892 0.560108 0.500000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"Bi",
"Te"
],
"chemical_system": "Bi-In-Te",
"density": 6.833429400679728,
"density_atomic": 0.030946074869274368,
"volume": 258.51420685157757,
"volume_molar": 19.460111776499456,
"formula_full": "In3 Bi1 Te4",
"formula_reduced": "In3BiTe4",
"formula_anonymous": "AB3C4",
"energy": -27.56862628,
"energy_per_atom": -3.446078285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.88062628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.639000Z",
"spacegroup": 97
}
]
}