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"created_at": "2022-09-04T14:38:50.894479Z",
"updated_at": "2022-09-04T14:38:50.894505Z",
"structure_string": "Sc12 Si12 Pt4\n1.0\n4.038989 -0.000000 0.000000\n0.000000 10.253170 0.000000\n-0.000000 0.000000 11.718808\nSc Si Pt\n12 12 4\ndirect\n0.250000 0.875689 0.020393 Sc\n0.750000 0.157762 0.698938 Sc\n0.750000 0.342238 0.198938 Sc\n0.250000 0.842238 0.301063 Sc\n0.750000 0.420154 0.900398 Sc\n0.750000 0.079846 0.400398 Sc\n0.250000 0.657762 0.801063 Sc\n0.250000 0.920154 0.599602 Sc\n0.750000 0.375689 0.479607 Sc\n0.750000 0.124311 0.979607 Sc\n0.250000 0.624311 0.520393 Sc\n0.250000 0.579846 0.099602 Sc\n0.750000 0.747809 0.655705 Si\n0.750000 0.686268 0.957164 Si\n0.750000 0.813732 0.457164 Si\n0.250000 0.313732 0.042836 Si\n0.250000 0.186268 0.542836 Si\n0.750000 0.752191 0.155705 Si\n0.250000 0.482420 0.324535 Si\n0.250000 0.247809 0.844295 Si\n0.750000 0.517580 0.675465 Si\n0.750000 0.982420 0.175465 Si\n0.250000 0.017580 0.824535 Si\n0.250000 0.252191 0.344295 Si\n0.750000 0.613501 0.322970 Pt\n0.250000 0.386499 0.677030 Pt\n0.250000 0.113501 0.177030 Pt\n0.750000 0.886499 0.822970 Pt\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Pt"
],
"chemical_system": "Pt-Sc-Si",
"density": 5.669092606914862,
"density_atomic": 0.05769574212541807,
"volume": 485.30444307543615,
"volume_molar": 10.437755955906013,
"formula_full": "Sc12 Si12 Pt4",
"formula_reduced": "Sc3Si3Pt",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.0927247071428567,
"spacegroup": 62
},
{
"id": "jvasp-56196",
"created_at": "2022-09-04T14:37:28.275431Z",
"updated_at": "2022-09-04T14:37:28.275451Z",
"structure_string": "Ba2 Ce2 I8\n1.0\n7.360164 -0.027913 0.006145\n-1.859164 8.764542 -0.006050\n-2.755773 -4.362868 7.528245\nBa Ce I\n2 2 8\ndirect\n0.384666 0.634691 0.269487 Ba\n0.615335 0.365310 0.730514 Ba\n0.748604 0.998607 0.997204 Ce\n0.251397 0.001393 0.002797 Ce\n0.354410 0.639319 0.869803 I\n0.645591 0.360681 0.130199 I\n0.984535 0.769463 0.130182 I\n0.648374 0.058639 0.349338 I\n0.799120 0.709419 0.650613 I\n0.200881 0.290581 0.349388 I\n0.351627 0.941361 0.650663 I\n0.015466 0.230538 0.869820 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"I"
],
"chemical_system": "Ba-Ce-I",
"density": 5.373018404726419,
"density_atomic": 0.024729602996278497,
"volume": 485.2483884114862,
"volume_molar": 24.35195082147602,
"formula_full": "Ba2 Ce2 I8",
"formula_reduced": "BaCeI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 15
}
]
}