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{
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{
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:48.607612Z",
"structure_string": "Ta4 Co4 B8\n1.0\n5.946259 0.000000 0.000000\n0.000000 3.160613 0.000000\n0.000000 0.000000 8.179401\nTa Co B\n4 4 8\ndirect\n0.138621 0.250000 0.868830 Ta\n0.638621 0.250000 0.631170 Ta\n0.861379 0.750000 0.131170 Ta\n0.361379 0.750000 0.368830 Ta\n0.991343 0.250000 0.386145 Co\n0.491343 0.250000 0.113855 Co\n0.008657 0.750000 0.613855 Co\n0.508657 0.750000 0.886145 Co\n0.232992 0.250000 0.577177 B\n0.732992 0.250000 0.922823 B\n0.767008 0.750000 0.422823 B\n0.267008 0.750000 0.077177 B\n0.163645 0.250000 0.171349 B\n0.663645 0.250000 0.328651 B\n0.836355 0.750000 0.828651 B\n0.336355 0.750000 0.671349 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Co",
"B"
],
"chemical_system": "B-Co-Ta",
"density": 11.299240298156478,
"density_atomic": 0.10408384770248347,
"volume": 153.7222187032795,
"volume_molar": 5.785855243566586,
"formula_full": "Ta4 Co4 B8",
"formula_reduced": "TaCoB2",
"formula_anonymous": "ABC2",
"energy": -139.41681042,
"energy_per_atom": -8.71355065125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.41681042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0335923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.463000Z",
"spacegroup": 62
},
{
"id": "mp-1028406",
"created_at": "2022-09-04T14:39:48.746698Z",
"structure_string": "Ba1 Mg14 Co1\n1.0\n6.481165 0.000000 -0.000000\n-3.240582 5.612853 0.000000\n0.000000 0.000000 10.434491\nBa Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.151078 0.825539 0.125000 Mg\n0.179806 0.839903 0.625000 Mg\n0.674461 0.348922 0.125000 Mg\n0.660097 0.320194 0.625000 Mg\n0.674461 0.825539 0.125000 Mg\n0.660097 0.839903 0.625000 Mg\n0.327565 0.172435 0.341916 Mg\n0.327565 0.172435 0.908084 Mg\n0.327565 0.655131 0.341916 Mg\n0.327565 0.655131 0.908084 Mg\n0.844869 0.172435 0.341916 Mg\n0.844869 0.172435 0.908084 Mg\n0.833333 0.666667 0.387738 Mg\n0.833333 0.666667 0.862262 Mg\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Co"
],
"chemical_system": "Ba-Co-Mg",
"density": 2.347119765494094,
"density_atomic": 0.04215139649545583,
"volume": 379.58410231378446,
"volume_molar": 14.286930589949074,
"formula_full": "Ba1 Mg14 Co1",
"formula_reduced": "BaMg14Co",
"formula_anonymous": "ABC14",
"energy": -28.7671229,
"energy_per_atom": -1.79794518125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.7671229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0822834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.588000Z",
"spacegroup": 187
}
]
}