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{
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{
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -290.63192535,
"band_gap": 4.106,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.531000Z",
"spacegroup": 1
},
{
"id": "mp-1220764",
"created_at": "2022-09-04T14:40:41.624098Z",
"structure_string": "Na4 Hf4 Sc4 O16\n1.0\n3.186738 0.000000 0.000000\n0.000000 9.595714 0.000000\n0.000000 0.000000 11.309295\nNa Hf Sc O\n4 4 4 16\ndirect\n0.500000 0.255608 0.900057 Na\n0.500000 0.755608 0.099943 Na\n0.000000 0.743395 0.599248 Na\n0.000000 0.243395 0.400752 Na\n0.000000 0.566719 0.361371 Hf\n0.000000 0.066719 0.638629 Hf\n0.000000 0.579828 0.855349 Hf\n0.000000 0.079828 0.144651 Hf\n0.500000 0.431496 0.137758 Sc\n0.500000 0.931496 0.862242 Sc\n0.500000 0.420781 0.643135 Sc\n0.500000 0.920781 0.356865 Sc\n0.500000 0.203440 0.597281 O\n0.500000 0.703440 0.402719 O\n0.000000 0.790165 0.902842 O\n0.000000 0.290165 0.097158 O\n0.500000 0.117724 0.264818 O\n0.500000 0.617724 0.735182 O\n0.000000 0.887457 0.232459 O\n0.000000 0.387457 0.767541 O\n0.500000 0.427285 0.326213 O\n0.500000 0.927285 0.673787 O\n0.000000 0.573623 0.178554 O\n0.000000 0.073623 0.821446 O\n0.500000 0.021606 0.035560 O\n0.500000 0.521606 0.964440 O\n0.000000 0.980871 0.468860 O\n0.000000 0.480871 0.531140 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Sc",
"O"
],
"chemical_system": "Hf-Na-O-Sc",
"density": 5.962359758613082,
"density_atomic": 0.08096528411753934,
"volume": 345.82723083330006,
"volume_molar": 7.437929509711232,
"formula_full": "Na4 Hf4 Sc4 O16",
"formula_reduced": "NaHfScO4",
"formula_anonymous": "ABCD4",
"energy": -249.05028539,
"energy_per_atom": -8.894653049642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.05828539000004,
"band_gap": 4.106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.128000Z",
"spacegroup": 26
}
]
}