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"structure_string": "Mn3 Pd1 N1\n1.0\n3.942850 0.000000 0.000000\n0.000000 3.942850 0.000000\n0.000000 0.000000 3.942850\nMn Pd N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"Pd",
"N"
],
"chemical_system": "Mn-N-Pd",
"density": 7.727340164830622,
"density_atomic": 0.08157164837407159,
"volume": 61.29580681109912,
"volume_molar": 7.382639532284113,
"formula_full": "Mn3 Pd1 N1",
"formula_reduced": "Mn3PdN",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:19.955000Z",
"spacegroup": 221
},
{
"id": "mp-1213084",
"created_at": "2022-09-04T14:41:27.602603Z",
"structure_string": "Cs4 Sr4 Cl12\n1.0\n7.884449 0.000000 0.000000\n0.000000 8.197829 0.000000\n0.000000 0.000000 11.338686\nCs Sr Cl\n4 4 12\ndirect\n0.018019 0.441080 0.250000 Cs\n0.981981 0.558920 0.750000 Cs\n0.518019 0.058920 0.750000 Cs\n0.481981 0.941080 0.250000 Cs\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.294611 0.209035 0.041172 Cl\n0.705389 0.790965 0.958828 Cl\n0.794611 0.290965 0.958828 Cl\n0.705389 0.790965 0.541172 Cl\n0.205389 0.709035 0.041172 Cl\n0.294611 0.209035 0.458828 Cl\n0.205389 0.709035 0.458828 Cl\n0.794611 0.290965 0.541172 Cl\n0.580131 0.521455 0.250000 Cl\n0.419869 0.478545 0.750000 Cl\n0.080131 0.978545 0.750000 Cl\n0.919869 0.021455 0.250000 Cl\n",
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"elements": [
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"chemical_system": "Cl-Cs-Sr",
"density": 2.9625822799299635,
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"volume": 732.8801043890813,
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"formula_full": "Cs4 Sr4 Cl12",
"formula_reduced": "CsSrCl3",
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"updated_at": "2021-11-28T01:35:21.078000Z",
"spacegroup": 62
},
{
"id": "mp-989403",
"created_at": "2022-09-04T14:41:25.294372Z",
"structure_string": "La2 V2 N6\n1.0\n3.629583 0.000000 0.000000\n-0.088120 6.024297 0.000000\n-0.706775 -1.856931 6.008800\nLa V N\n2 2 6\ndirect\n0.551356 0.789201 0.270698 La\n0.625547 0.332568 0.728008 La\n0.147972 0.817700 0.752545 V\n0.076637 0.288219 0.252209 V\n0.969907 0.946938 0.050075 N\n0.677433 0.834830 0.886875 N\n0.065590 0.467923 0.080916 N\n0.553302 0.221848 0.310897 N\n0.106748 0.523846 0.564671 N\n0.110518 0.001776 0.584567 N\n",
"nsites": 10,
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"elements": [
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"N"
],
"chemical_system": "La-N-V",
"density": 5.860940486792446,
"density_atomic": 0.07611130077601007,
"volume": 131.38653390551372,
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"formula_full": "La2 V2 N6",
"formula_reduced": "LaVN3",
"formula_anonymous": "ABC3",
"energy": -90.60196034,
"energy_per_atom": -9.060196034,
"energy_above_hull": null,
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"energy_uncorrected": -88.43596034,
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"updated_at": "2021-11-28T01:35:20.949000Z",
"spacegroup": 1
}
]
}