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{
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{
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{
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{
"id": "mp-1344",
"created_at": "2022-09-04T14:41:25.782411Z",
"structure_string": "Sm6 Se8\n1.0\n-4.425511 4.425511 4.425511\n4.425511 -4.425511 4.425511\n4.425511 4.425511 -4.425511\nSm Se\n6 8\ndirect\n0.875000 0.250000 0.125000 Sm\n0.125000 0.875000 0.250000 Sm\n0.375000 0.625000 0.750000 Sm\n0.250000 0.125000 0.875000 Sm\n0.750000 0.375000 0.625000 Sm\n0.625000 0.750000 0.375000 Sm\n0.500000 0.000000 0.647410 Se\n0.147410 0.500000 0.000000 Se\n0.352590 0.352590 0.352590 Se\n0.000000 0.147410 0.500000 Se\n0.852590 0.852590 0.852590 Se\n0.000000 0.647410 0.500000 Se\n0.500000 0.000000 0.147410 Se\n0.647410 0.500000 0.000000 Se\n",
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"formula_full": "Sm6 Se8",
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{
"id": "mp-29832",
"created_at": "2022-09-04T14:43:18.722553Z",
"structure_string": "Sm20 Se38\n1.0\n9.240026 0.000000 0.000000\n0.000000 9.240026 0.000000\n0.000000 0.000000 16.894146\nSm Se\n20 38\ndirect\n0.303036 0.602883 0.143617 Sm\n0.897117 0.803036 0.643617 Sm\n0.102883 0.196964 0.643617 Sm\n0.696964 0.397117 0.143617 Sm\n0.196964 0.897117 0.356383 Sm\n0.602883 0.696964 0.856383 Sm\n0.397117 0.303036 0.856383 Sm\n0.803036 0.102883 0.356383 Sm\n0.292950 0.597550 0.630452 Sm\n0.902450 0.792950 0.130452 Sm\n0.097550 0.207050 0.130452 Sm\n0.707050 0.402450 0.630452 Sm\n0.207050 0.902450 0.869548 Sm\n0.597550 0.707050 0.369548 Sm\n0.402450 0.292950 0.369548 Sm\n0.792950 0.097550 0.869548 Sm\n0.000000 0.500000 0.867033 Sm\n0.000000 0.500000 0.367033 Sm\n0.500000 0.000000 0.632967 Sm\n0.500000 0.000000 0.132967 Sm\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.923265 0.279496 0.499957 Se\n0.220504 0.423265 0.999957 Se\n0.779496 0.576735 0.999957 Se\n0.076735 0.720504 0.499957 Se\n0.576735 0.220504 0.000043 Se\n0.279496 0.076735 0.500043 Se\n0.720504 0.923265 0.500043 Se\n0.423265 0.779496 0.000043 Se\n0.402392 0.298889 0.679565 Se\n0.201111 0.902392 0.179565 Se\n0.798889 0.097608 0.179565 Se\n0.597608 0.701111 0.679565 Se\n0.097608 0.201111 0.820435 Se\n0.298889 0.597608 0.320435 Se\n0.701111 0.402392 0.320435 Se\n0.902392 0.798889 0.820435 Se\n0.399507 0.302642 0.187147 Se\n0.197358 0.899507 0.687147 Se\n0.870420 0.313215 0.000657 Se\n0.186785 0.370420 0.500657 Se\n0.813215 0.629580 0.500657 Se\n0.129580 0.686785 0.000657 Se\n0.629580 0.186785 0.499343 Se\n0.313215 0.129580 0.999343 Se\n0.686785 0.870420 0.999343 Se\n0.370420 0.813215 0.499343 Se\n0.500000 0.000000 0.814000 Se\n0.500000 0.000000 0.314000 Se\n0.000000 0.500000 0.686000 Se\n0.000000 0.500000 0.186000 Se\n0.899507 0.802642 0.312853 Se\n0.697358 0.399507 0.812853 Se\n0.302642 0.600493 0.812853 Se\n0.100493 0.197358 0.312853 Se\n0.600493 0.697358 0.187147 Se\n0.802642 0.100493 0.687147 Se\n",
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{
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{
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{
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{
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{
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"structure_string": "Zr2 Si1 Se2\n1.0\n2.970045 0.000000 0.000000\n0.000000 2.970045 0.000000\n0.000000 0.000000 14.062425\nZr Si Se\n2 1 2\ndirect\n0.500000 0.500000 0.193800 Zr\n0.500000 0.500000 0.806200 Zr\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.622729 Se\n0.500000 0.500000 0.377271 Se\n",
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"formula_anonymous": "AB2C2",
"energy": -28.96593271,
"energy_per_atom": -5.793186542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.09293271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.296000Z",
"spacegroup": 123
},
{
"id": "mp-4628",
"created_at": "2022-09-04T14:44:09.135173Z",
"structure_string": "Zr2 Si2 Se2\n1.0\n3.616770 0.000000 0.000000\n0.000000 3.616770 0.000000\n0.000000 0.000000 8.676050\nZr Si Se\n2 2 2\ndirect\n0.000000 0.500000 0.750791 Zr\n0.500000 0.000000 0.249209 Zr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.627647 Se\n0.000000 0.500000 0.372353 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Se"
],
"chemical_system": "Se-Si-Zr",
"density": 5.801912501348617,
"density_atomic": 0.05286733527708431,
"volume": 113.49162897190203,
"volume_molar": 11.39104274584147,
"formula_full": "Zr2 Si2 Se2",
"formula_reduced": "ZrSiSe",
"formula_anonymous": "ABC",
"energy": -42.19718878,
"energy_per_atom": -7.032864796666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.39518878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.394000Z",
"spacegroup": 129
}
]
}