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{
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{
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{
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{
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"energy_per_atom": -7.625591690624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.74333525,
"band_gap": 3.743,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.998000Z",
"spacegroup": 61
},
{
"id": "mp-31107",
"created_at": "2022-09-04T14:44:30.651473Z",
"structure_string": "As4 Pb16 O26\n1.0\n5.343772 5.548268 0.000000\n-5.343772 5.548268 0.000000\n0.000000 2.042175 14.839254\nAs Pb O\n4 16 26\ndirect\n0.157045 0.157045 0.902908 As\n0.252256 0.747744 0.500000 As\n0.747744 0.252256 0.500000 As\n0.842955 0.842955 0.097092 As\n0.260044 0.260044 0.481415 Pb\n0.565508 0.565508 0.284098 Pb\n0.837942 0.330968 0.098656 Pb\n0.669032 0.162058 0.901344 Pb\n0.739956 0.739956 0.518585 Pb\n0.075831 0.075831 0.299332 Pb\n0.079276 0.542441 0.294528 Pb\n0.162058 0.669032 0.901344 Pb\n0.434492 0.434492 0.715902 Pb\n0.457559 0.920724 0.705472 Pb\n0.325622 0.325622 0.116541 Pb\n0.674378 0.674378 0.883459 Pb\n0.542441 0.079276 0.294528 Pb\n0.920724 0.457559 0.705472 Pb\n0.924169 0.924169 0.700668 Pb\n0.330968 0.837942 0.098656 Pb\n0.770860 0.036538 0.140288 O\n0.942091 0.264492 0.431693 O\n0.858541 0.858541 0.981108 O\n0.330492 0.046729 0.193779 O\n0.311215 0.311215 0.863677 O\n0.735508 0.057909 0.568307 O\n0.963462 0.229140 0.859712 O\n0.730504 0.422782 0.568364 O\n0.727919 0.727919 0.667343 O\n0.609244 0.328240 0.209120 O\n0.390756 0.671760 0.790880 O\n0.671760 0.390756 0.790880 O\n0.953271 0.669508 0.806221 O\n0.669508 0.953271 0.806221 O\n0.422782 0.730504 0.568364 O\n0.688785 0.688785 0.136323 O\n0.141459 0.141459 0.018892 O\n0.046729 0.330492 0.193779 O\n0.272081 0.272081 0.332657 O\n0.036538 0.770860 0.140288 O\n0.229140 0.963462 0.859712 O\n0.328240 0.609244 0.209120 O\n0.269496 0.577218 0.431636 O\n0.057909 0.735508 0.568307 O\n0.577218 0.269496 0.431636 O\n0.264492 0.942091 0.431693 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb",
"density": 7.606774824167496,
"density_atomic": 0.05227697106747284,
"volume": 879.9285624377266,
"volume_molar": 11.519681873357476,
"formula_full": "As4 Pb16 O26",
"formula_reduced": "As2Pb8O13",
"formula_anonymous": "A2B8C13",
"energy": -281.92410529,
"energy_per_atom": -6.128784897608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.06210529,
"band_gap": 2.059,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.891000Z",
"spacegroup": 12
}
]
}