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{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:26.842000Z",
"spacegroup": 19
},
{
"id": "mp-1214493",
"created_at": "2022-09-04T14:44:02.613167Z",
"structure_string": "Ba2 C4 O10\n1.0\n4.084490 5.268496 0.000000\n-4.084490 5.268496 0.000000\n0.000000 3.826497 5.839816\nBa C O\n2 4 10\ndirect\n0.721858 0.721858 0.179153 Ba\n0.278142 0.278142 0.820847 Ba\n0.462342 0.253598 0.262245 C\n0.537658 0.746402 0.737755 C\n0.746402 0.537658 0.737755 C\n0.253598 0.462342 0.262245 C\n0.572246 0.244567 0.371646 O\n0.427754 0.755433 0.628354 O\n0.755433 0.427754 0.628354 O\n0.244567 0.572246 0.371646 O\n0.478855 0.144387 0.148607 O\n0.521145 0.855613 0.851393 O\n0.855613 0.521145 0.851393 O\n0.144387 0.478855 0.148607 O\n0.977995 0.977995 0.177165 O\n0.022005 0.022005 0.822835 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 3.189073051797437,
"density_atomic": 0.06365995562702681,
"volume": 251.33539353595162,
"volume_molar": 9.459856986521842,
"formula_full": "Ba2 C4 O10",
"formula_reduced": "BaC2O5",
"formula_anonymous": "AB2C5",
"energy": -117.87015165,
"energy_per_atom": -7.366884478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.00015165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.733000Z",
"spacegroup": 12
},
{
"id": "mp-762225",
"created_at": "2022-09-04T14:42:48.755270Z",
"structure_string": "Ba2 C2 O6\n1.0\n5.403903 0.000000 0.000000\n0.000000 4.580137 0.000000\n0.000000 2.083090 6.664319\nBa C O\n2 2 6\ndirect\n0.734191 0.678369 0.227815 Ba\n0.234191 0.321631 0.772185 Ba\n0.230527 0.265184 0.248580 C\n0.730527 0.734816 0.751420 C\n0.446169 0.183643 0.199170 O\n0.030297 0.191863 0.168953 O\n0.214817 0.435806 0.367575 O\n0.714817 0.564194 0.632425 O\n0.946169 0.816357 0.800830 O\n0.530297 0.808137 0.831047 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 3.973227229139603,
"density_atomic": 0.060625901454353315,
"volume": 164.9460009684019,
"volume_molar": 9.933280356308126,
"formula_full": "Ba2 C2 O6",
"formula_reduced": "BaCO3",
"formula_anonymous": "ABC3",
"energy": -78.68310547,
"energy_per_atom": -7.868310547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -74.56110547,
"band_gap": 4.474,
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"is_magnetic": false,
"total_magnetization": 0.0001414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.707000Z",
"spacegroup": 4
}
]
}