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{
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"structure_string": "Pu4 Si2 O20\n1.0\n-3.558061 3.558061 8.961558\n3.558061 -3.558061 8.961558\n3.558061 3.558061 -8.961558\nPu Si O\n4 2 20\ndirect\n0.322747 0.322747 0.000000 Pu\n0.072747 0.572747 0.500000 Pu\n0.427253 0.927253 0.500000 Pu\n0.677253 0.677253 0.000000 Pu\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.578976 0.329273 0.249703 O\n0.079569 0.329273 0.750297 O\n0.079273 0.828976 0.749703 O\n0.079273 0.329569 0.250297 O\n0.171024 0.920727 0.250297 O\n0.670431 0.920727 0.749703 O\n0.670727 0.421024 0.750297 O\n0.670727 0.920431 0.249703 O\n0.439465 0.611837 0.172372 O\n0.361837 0.689465 0.672372 O\n0.017093 0.689465 0.327628 O\n0.439465 0.267093 0.827628 O\n0.310535 0.638163 0.327628 O\n0.388163 0.560535 0.827628 O\n0.732907 0.560535 0.172372 O\n0.310535 0.982907 0.672372 O\n0.219495 0.219495 0.000000 O\n0.969495 0.469495 0.500000 O\n0.530505 0.030505 0.500000 O\n0.780505 0.780505 0.000000 O\n",
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{
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{
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"energy_uncorrected": -16.38860411,
"band_gap": 0.2676000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.364000Z",
"spacegroup": 71
},
{
"id": "mp-1028198",
"created_at": "2022-09-04T14:41:34.499292Z",
"structure_string": "Y1 Mg14 Al1\n1.0\n6.431885 -0.000000 -0.000000\n-3.215943 5.570175 0.000000\n-0.000000 -0.000000 10.341334\nY Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Y\n0.163706 0.831853 0.125000 Mg\n0.175630 0.837815 0.625000 Mg\n0.668147 0.336294 0.125000 Mg\n0.662185 0.324370 0.625000 Mg\n0.668147 0.831853 0.125000 Mg\n0.662185 0.837815 0.625000 Mg\n0.332218 0.167782 0.368531 Mg\n0.332218 0.167782 0.881469 Mg\n0.332218 0.664437 0.368531 Mg\n0.332218 0.664437 0.881469 Mg\n0.835563 0.167782 0.368531 Mg\n0.835563 0.167782 0.881469 Mg\n0.833333 0.666667 0.381233 Mg\n0.833333 0.666667 0.868767 Mg\n0.166667 0.333333 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Y",
"density": 2.044467144591921,
"density_atomic": 0.04318533641546758,
"volume": 370.4961296600973,
"volume_molar": 13.944874024051982,
"formula_full": "Y1 Mg14 Al1",
"formula_reduced": "YMg14Al",
"formula_anonymous": "ABC14",
"energy": -32.61877008,
"energy_per_atom": -2.03867313,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.61877008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.790000Z",
"spacegroup": 187
}
]
}