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{
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{
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{
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{
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"chemical_system": "Cs-I-Mo",
"density": 4.827807108409193,
"density_atomic": 0.024430650218033607,
"volume": 1801.0163301966143,
"volume_molar": 24.649940571596932,
"formula_full": "Cs4 Mo12 I28",
"formula_reduced": "CsMo3I7",
"formula_anonymous": "AB3C7",
"energy": -213.39273728,
"energy_per_atom": -4.849834938181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.78073728,
"band_gap": 1.6159999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0216856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.591000Z",
"spacegroup": 163
},
{
"id": "mp-555071",
"created_at": "2022-09-04T14:46:41.548425Z",
"structure_string": "Br4 N4 O8 F16\n1.0\n5.907057 0.000000 0.000000\n0.000000 5.927982 0.000000\n0.000000 0.000000 14.224653\nBr N O F\n4 4 8 16\ndirect\n0.250000 0.667869 0.353617 Br\n0.750000 0.832131 0.853617 Br\n0.250000 0.167869 0.146383 Br\n0.750000 0.332131 0.646383 Br\n0.250000 0.440022 0.849496 N\n0.250000 0.940022 0.650504 N\n0.750000 0.059978 0.349496 N\n0.750000 0.559978 0.150504 N\n0.250000 0.453145 0.422006 O\n0.750000 0.726710 0.115361 O\n0.250000 0.273290 0.884639 O\n0.750000 0.046855 0.922006 O\n0.750000 0.226710 0.384639 O\n0.250000 0.773290 0.615361 O\n0.250000 0.953145 0.077994 O\n0.750000 0.546855 0.577994 O\n0.482660 0.540524 0.269282 F\n0.023118 0.831898 0.423500 F\n0.523118 0.168102 0.576500 F\n0.476882 0.331898 0.076500 F\n0.523118 0.668102 0.923500 F\n0.017340 0.540524 0.269282 F\n0.982660 0.459476 0.730718 F\n0.482660 0.040524 0.230718 F\n0.023118 0.331898 0.076500 F\n0.017340 0.040524 0.230718 F\n0.982660 0.959476 0.769282 F\n0.976882 0.168102 0.576500 F\n0.976882 0.668102 0.923500 F\n0.476882 0.831898 0.423500 F\n0.517340 0.459476 0.730718 F\n0.517340 0.959476 0.769282 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Br",
"N",
"O",
"F"
],
"chemical_system": "Br-F-N-O",
"density": 2.69235538144886,
"density_atomic": 0.0642436577179177,
"volume": 498.1036437947887,
"volume_molar": 9.373907050003494,
"formula_full": "Br4 N4 O8 F16",
"formula_reduced": "BrN(OF2)2",
"formula_anonymous": "ABC2D4",
"energy": -142.24086295,
"energy_per_atom": -4.4450269671875,
"energy_above_hull": null,
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"energy_uncorrected": -129.35286295,
"band_gap": 2.3401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.146000Z",
"spacegroup": 62
}
]
}