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{
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{
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{
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{
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{
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"density": 2.7362676687476246,
"density_atomic": 0.0909036832464325,
"volume": 1474.0876850582267,
"volume_molar": 6.624748904479993,
"formula_full": "Na4 Ni2 Mo12 H52 N4 O60",
"formula_reduced": "Na2NiMo6H26(NO15)2",
"formula_anonymous": "AB2C2D6E26F30",
"energy": -848.9684543200001,
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"energy_uncorrected": -762.79845432,
"band_gap": 2.6576,
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"updated_at": "2021-11-28T01:34:24.607000Z",
"spacegroup": 14
},
{
"id": "mp-1199064",
"created_at": "2022-09-04T14:44:21.431275Z",
"structure_string": "Hg4 C24 I8 N16\n1.0\n6.907881 0.000000 0.000000\n0.000000 12.864819 0.000000\n0.000000 0.000000 15.911066\nHg C I N\n4 24 8 16\ndirect\n0.250000 0.802670 0.774074 Hg\n0.250000 0.302670 0.725926 Hg\n0.750000 0.197330 0.225926 Hg\n0.750000 0.697330 0.274074 Hg\n0.582232 0.523495 0.771038 C\n0.917768 0.023495 0.728962 C\n0.082232 0.476505 0.228962 C\n0.417768 0.976505 0.271038 C\n0.417768 0.476505 0.228962 C\n0.082232 0.976505 0.271038 C\n0.917768 0.523495 0.771038 C\n0.582232 0.023495 0.728962 C\n0.750000 0.433355 0.879934 C\n0.750000 0.933355 0.620066 C\n0.250000 0.566645 0.120066 C\n0.250000 0.066645 0.379934 C\n0.585645 0.592713 0.912119 C\n0.914355 0.092713 0.587881 C\n0.085645 0.407287 0.087881 C\n0.414355 0.907287 0.412119 C\n0.414355 0.407287 0.087881 C\n0.085645 0.907287 0.412119 C\n0.914355 0.592713 0.912119 C\n0.585645 0.092713 0.587881 C\n0.750000 0.675635 0.804786 C\n0.750000 0.175635 0.695214 C\n0.250000 0.324365 0.195214 C\n0.250000 0.824365 0.304786 C\n0.250000 0.860515 0.931021 I\n0.250000 0.360515 0.568979 I\n0.750000 0.139485 0.068979 I\n0.750000 0.639485 0.431021 I\n0.250000 0.727612 0.621303 I\n0.250000 0.227612 0.878697 I\n0.750000 0.272388 0.378697 I\n0.750000 0.772388 0.121303 I\n0.582438 0.613786 0.823632 N\n0.917562 0.113786 0.676368 N\n0.082438 0.386214 0.176368 N\n0.417562 0.886214 0.323632 N\n0.417562 0.386214 0.176368 N\n0.082438 0.886214 0.323632 N\n0.917562 0.613786 0.823632 N\n0.582438 0.113786 0.676368 N\n0.750000 0.467315 0.795584 N\n0.750000 0.967315 0.704416 N\n0.250000 0.532685 0.204416 N\n0.250000 0.032685 0.295584 N\n0.750000 0.529216 0.925654 N\n0.750000 0.029216 0.574346 N\n0.250000 0.470784 0.074346 N\n0.250000 0.970784 0.425654 N\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-N",
"density": 2.736211809220781,
"density_atomic": 0.03677524193979224,
"volume": 1413.994776299051,
"volume_molar": 16.375529955341534,
"formula_full": "Hg4 C24 I8 N16",
"formula_reduced": "HgC6(IN2)2",
"formula_anonymous": "AB2C4D6",
"energy": -293.69169039,
"energy_per_atom": -5.647917122884616,
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"energy_uncorrected": -284.88369039,
"band_gap": 0.9761,
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"total_magnetization": 0.000339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.872000Z",
"spacegroup": 62
}
]
}