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{
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"structure_string": "Li6 Fe6 P16 O58\n1.0\n4.973345 8.689429 0.000000\n-4.973345 8.689429 0.000000\n0.000000 0.485801 14.171019\nLi Fe P O\n6 6 16 58\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.226015 0.091974 0.431946 Li\n0.091974 0.226015 0.931946 Li\n0.773985 0.908026 0.568054 Li\n0.908026 0.773985 0.068054 Li\n0.001328 0.440360 0.748464 Fe\n0.559640 0.998672 0.751536 Fe\n0.439673 0.560327 0.750000 Fe\n0.560327 0.439673 0.250000 Fe\n0.998672 0.559640 0.251536 Fe\n0.440360 0.001328 0.248464 Fe\n0.329482 0.331836 0.361665 P\n0.227717 0.093378 0.655927 P\n0.779806 0.303772 0.839973 P\n0.772283 0.906622 0.344073 P\n0.091537 0.694449 0.665045 P\n0.303772 0.779806 0.339973 P\n0.696228 0.220194 0.660027 P\n0.305551 0.908463 0.834955 P\n0.668164 0.670518 0.138335 P\n0.694449 0.091537 0.165045 P\n0.220194 0.696228 0.160027 P\n0.670518 0.668164 0.638335 P\n0.331836 0.329482 0.861665 P\n0.093378 0.227717 0.155927 P\n0.908463 0.305551 0.334955 P\n0.906622 0.772283 0.844073 P\n0.455072 0.914487 0.830791 O\n0.516515 0.683353 0.675029 O\n0.790759 0.964267 0.437327 O\n0.668429 0.658650 0.529089 O\n0.664496 0.083147 0.663591 O\n0.186591 0.319617 0.837711 O\n0.088588 0.257998 0.666893 O\n0.085513 0.544928 0.669209 O\n0.212731 0.986503 0.736970 O\n0.035733 0.209241 0.062673 O\n0.257998 0.088588 0.166893 O\n0.378289 0.550821 0.163735 O\n0.680383 0.813409 0.662289 O\n0.999766 0.193448 0.413338 O\n0.800003 0.183173 0.572286 O\n0.621711 0.449179 0.836265 O\n0.658650 0.668429 0.029089 O\n0.683353 0.516515 0.175029 O\n0.258620 0.660447 0.663978 O\n0.816827 0.199997 0.927714 O\n0.544928 0.085513 0.169209 O\n0.199009 0.800991 0.250000 O\n0.086759 0.383031 0.165709 O\n0.800991 0.199009 0.750000 O\n0.806552 0.000234 0.086662 O\n0.810787 0.517399 0.672752 O\n0.914487 0.455072 0.330791 O\n0.199997 0.816827 0.427714 O\n0.517399 0.810787 0.172752 O\n0.742002 0.911412 0.833107 O\n0.449179 0.621711 0.336265 O\n0.483485 0.316647 0.324971 O\n0.319617 0.186591 0.337711 O\n0.787269 0.013497 0.263030 O\n0.916853 0.335504 0.836409 O\n0.383031 0.086759 0.665709 O\n0.813409 0.680383 0.162289 O\n0.193448 0.999766 0.913338 O\n0.550821 0.378289 0.663735 O\n0.183173 0.800003 0.072286 O\n0.331571 0.341350 0.470911 O\n0.341350 0.331571 0.970911 O\n0.913241 0.616969 0.834291 O\n0.209241 0.035733 0.562673 O\n0.660447 0.258620 0.163978 O\n0.083147 0.664496 0.163591 O\n0.482601 0.189213 0.827248 O\n0.335504 0.916853 0.336409 O\n0.741380 0.339553 0.336022 O\n0.000234 0.806552 0.586662 O\n0.189213 0.482601 0.327248 O\n0.986503 0.212731 0.236970 O\n0.911412 0.742002 0.333107 O\n0.316647 0.483485 0.824971 O\n0.013497 0.787269 0.763030 O\n0.339553 0.741380 0.836022 O\n0.964267 0.790759 0.937327 O\n0.616969 0.913241 0.334291 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.4406964140130802,
"density_atomic": 0.0702146198773579,
"volume": 1224.816144418556,
"volume_molar": 8.57676189163841,
"formula_full": "Li6 Fe6 P16 O58",
"formula_reduced": "Li3Fe3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -628.9821420799999,
"energy_per_atom": -7.313745838139534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.60014208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.663000Z",
"spacegroup": 15
},
{
"id": "mp-1228125",
"created_at": "2022-09-04T14:39:35.098374Z",
"structure_string": "Ba2 Cd2 Pb2\n1.0\n2.715811 6.175741 0.000000\n-2.715811 6.175741 0.000000\n0.000000 5.964459 6.196330\nBa Cd Pb\n2 2 2\ndirect\n0.541298 0.541298 0.207612 Ba\n0.458702 0.458702 0.792388 Ba\n0.158055 0.158055 0.400056 Cd\n0.841945 0.841945 0.599944 Cd\n0.834671 0.834671 0.226364 Pb\n0.165329 0.165329 0.773636 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cd",
"Pb"
],
"chemical_system": "Ba-Cd-Pb",
"density": 7.301014613136362,
"density_atomic": 0.028866763788294093,
"volume": 207.85149468098984,
"volume_molar": 20.861849302421867,
"formula_full": "Ba2 Cd2 Pb2",
"formula_reduced": "BaCdPb",
"formula_anonymous": "ABC",
"energy": -15.820785360000002,
"energy_per_atom": -2.63679756,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.820785360000002,
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"updated_at": "2021-11-28T01:34:36.234000Z",
"spacegroup": 12
}
]
}