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{
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{
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{
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{
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"structure_string": "Ba8 C16\n1.0\n5.559381 0.000000 0.000000\n0.000000 7.760419 0.000000\n0.000000 0.000000 9.784910\nBa C\n8 16\ndirect\n0.250000 0.004265 0.320050 Ba\n0.250000 0.504265 0.179950 Ba\n0.750000 0.995735 0.679950 Ba\n0.750000 0.495735 0.820050 Ba\n0.250000 0.854801 0.902486 Ba\n0.250000 0.354801 0.597514 Ba\n0.750000 0.145199 0.097514 Ba\n0.750000 0.645199 0.402486 Ba\n0.250000 0.372605 0.908547 C\n0.250000 0.872605 0.591453 C\n0.750000 0.627395 0.091453 C\n0.750000 0.127395 0.408547 C\n0.250000 0.210465 0.002758 C\n0.250000 0.710465 0.497242 C\n0.750000 0.789535 0.997242 C\n0.750000 0.289535 0.502758 C\n0.108658 0.207595 0.864385 C\n0.391342 0.707595 0.635615 C\n0.608658 0.792405 0.135615 C\n0.891342 0.292405 0.364385 C\n0.891342 0.792405 0.135615 C\n0.608658 0.292405 0.364385 C\n0.391342 0.207595 0.864385 C\n0.108658 0.707595 0.635615 C\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 5.077328973013941,
"density_atomic": 0.05685161384472869,
"volume": 422.151604447818,
"volume_molar": 10.592734933519173,
"formula_full": "Ba8 C16",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy": -153.0976296,
"energy_per_atom": -6.3790679,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.0976296,
"band_gap": 2.9153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.715000Z",
"spacegroup": 62
},
{
"id": "mp-997616",
"created_at": "2022-09-04T14:45:10.125024Z",
"structure_string": "Ba1 C1\n1.0\n0.000000 3.008617 3.008617\n3.008617 0.000000 3.008617\n3.008617 3.008617 0.000000\nBa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
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],
"chemical_system": "Ba-C",
"density": 4.552897202812625,
"density_atomic": 0.03671971354938911,
"volume": 54.466655828072845,
"volume_molar": 16.40029340615645,
"formula_full": "Ba1 C1",
"formula_reduced": "BaC",
"formula_anonymous": "AB",
"energy": -8.36102614,
"energy_per_atom": -4.18051307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.36102614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.338000Z",
"spacegroup": 225
}
]
}