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{
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{
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{
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"updated_at": "2021-11-28T01:34:28.702000Z",
"spacegroup": 62
},
{
"id": "mp-1027999",
"created_at": "2022-09-04T14:39:17.881653Z",
"structure_string": "Mg14 Zn1 Cu1\n1.0\n6.270499 -0.023764 0.000000\n-3.155830 5.466057 0.000000\n0.000000 0.000000 9.964174\nMg Zn Cu\n14 1 1\ndirect\n0.170013 0.335006 0.625000 Mg\n0.168926 0.834462 0.625000 Mg\n0.680712 0.339853 0.125000 Mg\n0.665194 0.333293 0.625000 Mg\n0.680712 0.840859 0.125000 Mg\n0.665194 0.831900 0.625000 Mg\n0.324924 0.160438 0.356121 Mg\n0.324924 0.160438 0.893879 Mg\n0.324924 0.664487 0.356121 Mg\n0.324924 0.664487 0.893879 Mg\n0.836709 0.168355 0.372206 Mg\n0.836709 0.168355 0.877794 Mg\n0.839438 0.669719 0.368293 Mg\n0.839438 0.669719 0.881707 Mg\n0.159566 0.329782 0.125000 Zn\n0.157695 0.828847 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Cu-Mg-Zn",
"density": 2.2864619415216425,
"density_atomic": 0.04695195919734756,
"volume": 340.77385211443703,
"volume_molar": 12.826175654753522,
"formula_full": "Mg14 Zn1 Cu1",
"formula_reduced": "Mg14ZnCu",
"formula_anonymous": "ABC14",
"energy": -27.57235279,
"energy_per_atom": -1.723272049375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -27.57235279,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.435000Z",
"spacegroup": 38
},
{
"id": "mp-27352",
"created_at": "2022-09-04T14:39:17.890841Z",
"structure_string": "Sr4 Ag24 O16\n1.0\n6.612018 0.000000 0.000000\n0.000000 9.090862 0.000000\n0.000000 0.000000 12.616277\nSr Ag O\n4 24 16\ndirect\n0.250000 0.880534 0.500000 Sr\n0.250000 0.619466 0.000000 Sr\n0.750000 0.119466 0.500000 Sr\n0.750000 0.380534 0.000000 Sr\n0.422583 0.539494 0.739185 Ag\n0.922583 0.460506 0.739185 Ag\n0.922583 0.039494 0.760815 Ag\n0.577417 0.460506 0.260815 Ag\n0.409653 0.750000 0.250000 Ag\n0.090347 0.750000 0.750000 Ag\n0.590347 0.250000 0.750000 Ag\n0.909653 0.250000 0.250000 Ag\n0.422583 0.960506 0.760815 Ag\n0.077417 0.539494 0.260815 Ag\n0.077417 0.960506 0.239185 Ag\n0.291410 0.235940 0.377972 Ag\n0.291410 0.264060 0.122028 Ag\n0.208590 0.235940 0.622028 Ag\n0.208590 0.264060 0.877972 Ag\n0.708590 0.764060 0.622028 Ag\n0.708590 0.735940 0.877972 Ag\n0.791410 0.764060 0.377972 Ag\n0.791410 0.735940 0.122028 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.577417 0.039494 0.239185 Ag\n0.590438 0.326633 0.397029 O\n0.545713 0.583102 0.119097 O\n0.545713 0.916898 0.380903 O\n0.954287 0.583102 0.880903 O\n0.590438 0.173367 0.102971 O\n0.909562 0.326633 0.602971 O\n0.909562 0.173367 0.897029 O\n0.409562 0.673367 0.602971 O\n0.409562 0.826633 0.897029 O\n0.954287 0.916898 0.619097 O\n0.090438 0.673367 0.397029 O\n0.045713 0.083102 0.380903 O\n0.045713 0.416898 0.119097 O\n0.454287 0.083102 0.619097 O\n0.454287 0.416898 0.880903 O\n0.090438 0.826633 0.102971 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Ag-O-Sr",
"density": 6.996670267904316,
"density_atomic": 0.058020620416223384,
"volume": 758.3510773300345,
"volume_molar": 10.37931121177071,
"formula_full": "Sr4 Ag24 O16",
"formula_reduced": "Sr(Ag3O2)2",
"formula_anonymous": "AB4C6",
"energy": -191.75407199999995,
"energy_per_atom": -4.35804709090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.762072,
"band_gap": 0.8650000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057946,
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"updated_at": "2021-11-28T01:34:33.430000Z",
"spacegroup": 52
}
]
}