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"structure_string": "Ag4 H28 C4 N32 O28\n1.0\n22.495119 0.000000 0.000000\n0.000000 6.520035 0.000000\n0.000000 0.254987 7.378221\nAg H C N O\n4 28 4 32 28\ndirect\n0.717832 0.749118 0.581137 Ag\n0.217832 0.750882 0.418863 Ag\n0.282168 0.250882 0.418863 Ag\n0.782168 0.249118 0.581137 Ag\n0.684857 0.907780 0.932338 H\n0.184857 0.592220 0.067662 H\n0.315143 0.092220 0.067662 H\n0.815143 0.407780 0.932338 H\n0.693655 0.658660 0.964243 H\n0.193655 0.841340 0.035757 H\n0.306345 0.341340 0.035757 H\n0.806345 0.158660 0.964243 H\n0.593605 0.732714 0.996165 H\n0.093605 0.767286 0.003835 H\n0.406395 0.267286 0.003835 H\n0.906395 0.232714 0.996165 H\n0.418695 0.736029 0.095584 H\n0.918695 0.763971 0.904416 H\n0.581305 0.263971 0.904416 H\n0.081305 0.236029 0.095584 H\n0.500406 0.726254 0.612391 H\n0.000406 0.773746 0.387609 H\n0.499594 0.273746 0.387609 H\n0.999594 0.226254 0.612391 H\n0.482304 0.772958 0.173050 H\n0.982304 0.727042 0.826950 H\n0.517696 0.227042 0.826950 H\n0.017696 0.272958 0.173050 H\n0.501628 0.733009 0.852802 H\n0.001628 0.766991 0.147198 H\n0.498372 0.266991 0.147198 H\n0.998372 0.233009 0.852802 H\n0.582477 0.743143 0.717725 C\n0.082477 0.756857 0.282275 C\n0.417523 0.256857 0.282275 C\n0.917523 0.243143 0.717725 C\n0.614384 0.738426 0.872964 N\n0.114384 0.761574 0.127036 N\n0.385616 0.261574 0.127036 N\n0.885616 0.238426 0.872964 N\n0.853166 0.755499 0.549317 N\n0.353166 0.744501 0.450683 N\n0.146834 0.244501 0.450683 N\n0.646834 0.255499 0.549317 N\n0.523825 0.728179 0.730123 N\n0.023825 0.771821 0.269877 N\n0.476175 0.271821 0.269877 N\n0.976175 0.228179 0.730123 N\n0.615728 0.762736 0.562527 N\n0.115728 0.737264 0.437473 N\n0.384272 0.237264 0.437473 N\n0.884272 0.262736 0.562527 N\n0.676141 0.768445 0.877311 N\n0.176141 0.731555 0.122689 N\n0.323859 0.231555 0.122689 N\n0.823859 0.268445 0.877311 N\n0.809967 0.726720 0.256937 N\n0.309967 0.773280 0.743063 N\n0.190033 0.273280 0.743063 N\n0.690033 0.226720 0.256937 N\n0.589103 0.766110 0.398689 N\n0.089103 0.733890 0.601311 N\n0.410897 0.233890 0.601311 N\n0.910897 0.266110 0.398689 N\n0.802535 0.723690 0.446876 N\n0.302535 0.776310 0.553124 N\n0.197465 0.276310 0.553124 N\n0.697465 0.223690 0.446876 N\n0.533789 0.741165 0.381148 O\n0.033789 0.758835 0.618852 O\n0.466211 0.258835 0.618852 O\n0.966211 0.241165 0.381148 O\n0.622740 0.793843 0.265518 O\n0.122740 0.706157 0.734482 O\n0.377260 0.206157 0.734482 O\n0.877260 0.293843 0.265518 O\n0.904103 0.748638 0.486846 O\n0.404103 0.751362 0.513154 O\n0.095897 0.251362 0.513154 O\n0.595897 0.248638 0.486846 O\n0.770548 0.629901 0.178121 O\n0.270548 0.870099 0.821879 O\n0.229452 0.370099 0.821879 O\n0.729452 0.129901 0.178121 O\n0.841540 0.778592 0.714034 O\n0.341540 0.721408 0.285966 O\n0.158460 0.221408 0.285966 O\n0.658460 0.278592 0.714034 O\n0.850274 0.826272 0.182324 O\n0.350274 0.673728 0.817676 O\n0.149726 0.173728 0.817676 O\n0.649726 0.326272 0.182324 O\n0.459600 0.767975 0.059919 O\n0.959600 0.732025 0.940081 O\n0.540400 0.232025 0.940081 O\n0.040400 0.267975 0.059919 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O",
"density": 2.154300974523599,
"density_atomic": 0.08871179186328206,
"volume": 1082.1560243980884,
"volume_molar": 6.788433232507586,
"formula_full": "Ag4 H28 C4 N32 O28",
"formula_reduced": "AgH7CN8O7",
"formula_anonymous": "ABC7D7E8",
"energy": -587.4928926599999,
"energy_per_atom": -6.119717631874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.25689266,
"band_gap": 2.2819000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.957000Z",
"spacegroup": 14
}
]
}