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{
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{
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"structure_string": "Lu4 Pb4 O14\n1.0\n0.000000 5.323352 5.323352\n5.323352 0.000000 5.323352\n5.323352 5.323352 0.000000\nLu Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.625000 0.125000 Pb\n0.021137 0.478863 0.478863 O\n0.771137 0.771137 0.228863 O\n0.771137 0.228863 0.228863 O\n0.478863 0.021137 0.478863 O\n0.750000 0.750000 0.750000 O\n0.021137 0.478863 0.021137 O\n0.021137 0.021137 0.478863 O\n0.228863 0.771137 0.228863 O\n0.228863 0.228863 0.771137 O\n0.771137 0.228863 0.771137 O\n0.500000 0.500000 0.500000 O\n0.478863 0.021137 0.021137 O\n0.478863 0.478863 0.021137 O\n0.228863 0.771137 0.771137 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Lu",
"Pb",
"O"
],
"chemical_system": "Lu-O-Pb",
"density": 9.646308007879757,
"density_atomic": 0.07291840026851358,
"volume": 301.7071125941812,
"volume_molar": 8.258739546978763,
"formula_full": "Lu4 Pb4 O14",
"formula_reduced": "Lu2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -158.00688386,
"energy_per_atom": -7.182131084545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.38888386,
"band_gap": 0.8772000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.741000Z",
"spacegroup": 227
},
{
"id": "mp-1192130",
"created_at": "2022-09-04T14:42:38.118841Z",
"structure_string": "Cd4 Tc4 O14\n1.0\n0.000000 5.164920 5.164920\n5.164920 0.000000 5.164920\n5.164920 5.164920 0.000000\nCd Tc O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.125000 0.625000 0.625000 Tc\n0.625000 0.125000 0.625000 Tc\n0.625000 0.625000 0.125000 Tc\n0.625000 0.625000 0.625000 Tc\n0.692602 0.692602 0.307398 O\n0.307398 0.307398 0.692602 O\n0.692602 0.307398 0.692602 O\n0.307398 0.692602 0.307398 O\n0.307398 0.692602 0.692602 O\n0.692602 0.307398 0.307398 O\n0.557398 0.557398 0.942602 O\n0.942602 0.942602 0.557398 O\n0.557398 0.942602 0.557398 O\n0.942602 0.557398 0.942602 O\n0.942602 0.557398 0.557398 O\n0.557398 0.942602 0.942602 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Tc",
"O"
],
"chemical_system": "Cd-O-Tc",
"density": 6.421507960228592,
"density_atomic": 0.07983657326285479,
"volume": 275.56292938033505,
"volume_molar": 7.543085222574169,
"formula_full": "Cd4 Tc4 O14",
"formula_reduced": "Cd2Tc2O7",
"formula_anonymous": "A2B2C7",
"energy": -151.67124578,
"energy_per_atom": -6.894147535454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.05324578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8575217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.987000Z",
"spacegroup": 227
}
]
}