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{
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{
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"created_at": "2022-09-04T14:43:23.156182Z",
"structure_string": "As12 Pd30\n1.0\n3.735546 -6.470155 0.000000\n3.735546 6.470155 0.000000\n0.000000 0.000000 13.675790\nAs Pd\n12 30\ndirect\n0.666667 0.333333 0.551070 As\n0.333333 0.666667 0.051070 As\n0.666667 0.333333 0.051070 As\n0.333333 0.666667 0.551070 As\n0.670786 0.670786 0.783023 As\n0.000000 0.329214 0.783023 As\n0.329214 0.329214 0.283023 As\n0.000000 0.670786 0.283023 As\n0.329214 0.000000 0.783023 As\n0.670786 0.000000 0.283023 As\n0.000000 0.000000 0.011118 As\n0.000000 0.000000 0.511118 As\n0.666667 0.333333 0.846808 Pd\n0.333333 0.666667 0.346808 Pd\n0.666667 0.333333 0.346808 Pd\n0.333333 0.666667 0.846808 Pd\n0.701311 0.701311 0.587071 Pd\n0.000000 0.298689 0.587071 Pd\n0.298689 0.298689 0.087071 Pd\n0.000000 0.701311 0.087071 Pd\n0.298689 0.000000 0.587071 Pd\n0.701311 0.000000 0.087071 Pd\n0.753999 0.753999 0.379489 Pd\n0.000000 0.246001 0.379489 Pd\n0.246001 0.246001 0.879489 Pd\n0.000000 0.753999 0.879489 Pd\n0.246001 0.000000 0.379489 Pd\n0.753999 0.000000 0.879489 Pd\n0.385112 0.385112 0.692419 Pd\n0.000000 0.614888 0.692419 Pd\n0.614888 0.614888 0.192419 Pd\n0.000000 0.385112 0.192419 Pd\n0.614888 0.000000 0.692419 Pd\n0.385112 0.000000 0.192419 Pd\n0.000000 0.000000 0.714302 Pd\n0.000000 0.000000 0.214302 Pd\n0.615569 0.615569 0.978605 Pd\n0.000000 0.384431 0.978605 Pd\n0.384431 0.384431 0.478605 Pd\n0.000000 0.615569 0.478605 Pd\n0.384431 0.000000 0.978605 Pd\n0.615569 0.000000 0.478605 Pd\n",
"nsites": 42,
"nelements": 2,
"elements": [
"As",
"Pd"
],
"chemical_system": "As-Pd",
"density": 10.277733646023485,
"density_atomic": 0.06353281492076096,
"volume": 661.0756984777553,
"volume_molar": 9.478787879162763,
"formula_full": "As12 Pd30",
"formula_reduced": "As2Pd5",
"formula_anonymous": "A2B5",
"energy": -226.02972775,
"energy_per_atom": -5.38166018452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.02972775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.143000Z",
"spacegroup": 185
},
{
"id": "mp-22095",
"created_at": "2022-09-04T14:43:54.038148Z",
"structure_string": "Ga2 Pt1\n1.0\n0.000000 3.000885 3.000885\n3.000885 0.000000 3.000885\n3.000885 3.000885 0.000000\nGa Pt\n2 1\ndirect\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt",
"density": 10.27794085635186,
"density_atomic": 0.05550641788296611,
"volume": 54.0478040994363,
"volume_molar": 10.849449468523682,
"formula_full": "Ga2 Pt1",
"formula_reduced": "Ga2Pt",
"formula_anonymous": "AB2",
"energy": -13.87046676,
"energy_per_atom": -4.62348892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.87046676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.230000Z",
"spacegroup": 225
}
]
}