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{
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"band_gap": 3.2288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.177000Z",
"spacegroup": 1
},
{
"id": "mp-1233698",
"created_at": "2022-09-04T14:39:45.710378Z",
"structure_string": "Tb4 Mg1 P4 O16\n1.0\n-0.446854 0.303654 6.344829\n8.012613 -0.018496 -2.061803\n0.073487 6.625421 0.331615\nTb Mg P O\n4 1 4 16\ndirect\n0.377033 0.134153 0.724095 Tb\n0.971199 0.745942 0.944397 Tb\n0.588897 0.891748 0.292072 Tb\n0.008007 0.285375 0.017376 Tb\n0.277500 0.495828 0.455763 Mg\n0.934295 0.212318 0.582701 P\n0.426386 0.711707 0.820538 P\n0.084280 0.790626 0.417503 P\n0.563840 0.321855 0.171330 P\n0.003802 0.323775 0.374320 O\n0.605994 0.729646 0.967602 O\n0.974017 0.694469 0.613085 O\n0.386620 0.309071 0.020686 O\n0.047144 0.033375 0.920117 O\n0.495127 0.688402 0.594542 O\n0.911350 0.813863 0.281207 O\n0.469480 0.344310 0.390295 O\n0.756328 0.040026 0.529814 O\n0.210680 0.561208 0.883182 O\n0.267144 0.963482 0.452054 O\n0.780042 0.466296 0.101599 O\n0.781920 0.282675 0.741642 O\n0.357505 0.875928 0.851564 O\n0.227175 0.691465 0.291024 O\n0.629655 0.152458 0.154084 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Tb",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Tb",
"density": 5.234543586294164,
"density_atomic": 0.07578470386737851,
"volume": 329.88187225418767,
"volume_molar": 7.946380275548227,
"formula_full": "Tb4 Mg1 P4 O16",
"formula_reduced": "Tb4Mg(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -202.62127264,
"energy_per_atom": -8.1048509056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.62927264,
"band_gap": 3.0746999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.114000Z",
"spacegroup": 1
}
]
}