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"chemical_system": "Ba-Ca-Dy-Nb-O",
"density": 5.7868421370316545,
"density_atomic": 0.0659014092363523,
"volume": 151.74182336731934,
"volume_molar": 9.138106194970543,
"formula_full": "Ba1 Ca1 Dy1 Nb1 O6",
"formula_reduced": "BaCaDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.90780213,
"energy_per_atom": -8.190780213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -77.78580213,
"band_gap": 2.856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.863000Z",
"spacegroup": 216
},
{
"id": "mp-1517712",
"created_at": "2022-09-04T14:42:46.292327Z",
"structure_string": "Sr1 Ca1 Tb1 V1 O6\n1.0\n0.000000 -4.102979 -4.102979\n4.102979 -0.000000 -4.102979\n4.102979 -4.102979 0.000000\nSr Ca Tb V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 V\n0.730716 0.269284 0.269284 O\n0.269284 0.730716 0.730716 O\n0.730716 0.269284 0.730716 O\n0.269284 0.730716 0.269284 O\n0.730716 0.730716 0.269284 O\n0.269284 0.269284 0.730716 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-Tb-V",
"density": 5.211607244075198,
"density_atomic": 0.07238892410357824,
"volume": 138.14268030412256,
"volume_molar": 8.319146657551057,
"formula_full": "Sr1 Ca1 Tb1 V1 O6",
"formula_reduced": "SrCaTbVO6",
"formula_anonymous": "ABCDE6",
"energy": -77.94771857,
"energy_per_atom": -7.794771857000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -72.12571857,
"band_gap": 1.6166999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.840000Z",
"spacegroup": 216
}
]
}