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"structure_string": "La2 Mg2 Ta2 Cr2 O12\n1.0\n5.537816 0.000000 0.000000\n0.000000 5.340928 0.000000\n0.000000 5.264535 8.591949\nLa Mg Ta Cr O\n2 2 2 2 12\ndirect\n0.297042 0.775866 0.245049 La\n0.702958 0.775866 0.745049 La\n0.802759 0.212421 0.260458 Mg\n0.197241 0.212421 0.760458 Mg\n0.243168 0.501617 0.997507 Ta\n0.756832 0.501617 0.497507 Ta\n0.254756 0.013808 0.494640 Cr\n0.745244 0.013808 0.994640 Cr\n0.830075 0.390395 0.716287 O\n0.035113 0.157576 0.055067 O\n0.027035 0.797120 0.419094 O\n0.546748 0.239262 0.082113 O\n0.557884 0.862337 0.438747 O\n0.298288 0.549594 0.791039 O\n0.169925 0.390395 0.216287 O\n0.964887 0.157576 0.555067 O\n0.972965 0.797120 0.919094 O\n0.453252 0.239262 0.582113 O\n0.442116 0.862337 0.938747 O\n0.701712 0.549594 0.291039 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Mg",
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mg-O-Ta",
"density": 6.4317683916762665,
"density_atomic": 0.0787015091079871,
"volume": 254.1247331427636,
"volume_molar": 7.651874567915798,
"formula_full": "La2 Mg2 Ta2 Cr2 O12",
"formula_reduced": "LaMgTaCrO6",
"formula_anonymous": "ABCDE6",
"energy": -178.13951372999998,
"energy_per_atom": -8.9069756865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.89751373,
"band_gap": 2.1235,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.401000Z",
"spacegroup": 7
},
{
"id": "mp-1516939",
"created_at": "2022-09-04T14:44:11.412806Z",
"structure_string": "Ba1 Na1 Hf1 Bi1 O6\n1.0\n0.000000 -4.194561 -4.194561\n4.194561 0.000000 -4.194561\n4.194561 -4.194561 0.000000\nBa Na Hf Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747050 0.252950 0.252950 O\n0.252950 0.747050 0.747050 O\n0.747050 0.252950 0.747050 O\n0.252950 0.747050 0.252950 O\n0.747050 0.747050 0.252950 O\n0.252950 0.252950 0.747050 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Na",
"Hf",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Hf-Na-O",
"density": 7.242682486231277,
"density_atomic": 0.0677501811298548,
"volume": 147.6010814027684,
"volume_molar": 8.888744885356894,
"formula_full": "Ba1 Na1 Hf1 Bi1 O6",
"formula_reduced": "BaNaHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.99439461,
"energy_per_atom": -7.299439461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.87239461,
"band_gap": 1.0663,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.913000Z",
"spacegroup": 216
}
]
}