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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": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.81380071,
"band_gap": 0.0456000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.184000Z",
"spacegroup": 31
},
{
"id": "mp-28546",
"created_at": "2022-09-04T14:39:27.984625Z",
"structure_string": "Eu8 Cl12 O2\n1.0\n4.745555 -8.219543 0.000000\n4.745555 8.219543 0.000000\n0.000000 0.000000 7.193870\nEu Cl O\n8 12 2\ndirect\n0.802962 0.197038 0.500892 Eu\n0.605924 0.802962 0.000892 Eu\n0.197038 0.394076 0.000892 Eu\n0.802962 0.605924 0.500892 Eu\n0.394076 0.197038 0.500892 Eu\n0.197038 0.802962 0.000892 Eu\n0.666667 0.333333 0.933496 Eu\n0.333333 0.666667 0.433496 Eu\n0.465829 0.931657 0.714851 Cl\n0.534171 0.068343 0.214851 Cl\n0.931657 0.465829 0.214851 Cl\n0.465829 0.534171 0.714851 Cl\n0.857858 0.142142 0.891259 Cl\n0.715716 0.857858 0.391259 Cl\n0.534171 0.465829 0.214851 Cl\n0.068343 0.534171 0.714851 Cl\n0.142142 0.857858 0.391259 Cl\n0.284284 0.142142 0.891259 Cl\n0.857858 0.715716 0.891259 Cl\n0.142142 0.284284 0.391259 Cl\n0.333333 0.666667 0.106597 O\n0.666667 0.333333 0.606597 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Eu-O",
"density": 4.950577692608291,
"density_atomic": 0.039200843931155936,
"volume": 561.2124075348006,
"volume_molar": 15.362273247422971,
"formula_full": "Eu8 Cl12 O2",
"formula_reduced": "Eu4Cl6O",
"formula_anonymous": "AB4C6",
"energy": -177.76128679,
"energy_per_atom": -8.080058490454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -169.01928679,
"band_gap": 0.9888000000000003,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:31.869000Z",
"spacegroup": 186
},
{
"id": "mp-20805",
"created_at": "2022-09-04T14:39:30.774632Z",
"structure_string": "Pd2 Pb2 F8\n1.0\n-2.994563 2.994563 5.474546\n2.994563 -2.994563 5.474546\n2.994563 2.994563 -5.474546\nPd Pb F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.750000 0.750000 0.000000 Pb\n0.250000 0.250000 0.000000 Pb\n0.461532 0.961532 0.162634 F\n0.201103 0.701103 0.162634 F\n0.538468 0.038468 0.837366 F\n0.038468 0.201103 0.500000 F\n0.798897 0.298897 0.837366 F\n0.298897 0.461532 0.500000 F\n0.961532 0.798897 0.500000 F\n0.701103 0.538468 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Pd",
"density": 6.589283699801607,
"density_atomic": 0.06110914915366937,
"volume": 196.36994077309038,
"volume_molar": 9.854728536403444,
"formula_full": "Pd2 Pb2 F8",
"formula_reduced": "PdPbF4",
"formula_anonymous": "ABC4",
"energy": -58.16118492,
"energy_per_atom": -4.84676541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -54.46518492,
"band_gap": 0.8762000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.850000Z",
"spacegroup": 140
}
]
}