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"id": "mp-555770",
"created_at": "2022-09-04T14:45:05.005585Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.229722 0.000000 0.000000\n0.000000 7.759875 0.000000\n0.000000 0.000000 10.858509\nRb H S N O\n4 16 4 4 16\ndirect\n0.750000 0.323261 0.104828 Rb\n0.250000 0.176739 0.604828 Rb\n0.750000 0.823261 0.395172 Rb\n0.250000 0.676739 0.895172 Rb\n0.750000 0.533618 0.791490 H\n0.116309 0.378386 0.328145 H\n0.250000 0.466382 0.208510 H\n0.250000 0.569994 0.348366 H\n0.616309 0.621614 0.671855 H\n0.616309 0.121614 0.828145 H\n0.883691 0.121614 0.828145 H\n0.116309 0.878386 0.171855 H\n0.750000 0.930006 0.848366 H\n0.383691 0.378386 0.328145 H\n0.750000 0.430006 0.651634 H\n0.250000 0.966382 0.291490 H\n0.883691 0.621614 0.671855 H\n0.383691 0.878386 0.171855 H\n0.750000 0.033618 0.708510 H\n0.250000 0.069994 0.151634 H\n0.250000 0.726316 0.568296 S\n0.750000 0.773684 0.068296 S\n0.250000 0.226316 0.931704 S\n0.750000 0.273684 0.431704 S\n0.250000 0.450963 0.302429 N\n0.750000 0.049037 0.802429 N\n0.750000 0.549037 0.697571 N\n0.250000 0.950963 0.197571 N\n0.750000 0.737370 0.931932 O\n0.553374 0.193690 0.375693 O\n0.250000 0.038515 0.908028 O\n0.553374 0.693690 0.124307 O\n0.946626 0.193690 0.375693 O\n0.053374 0.306310 0.875693 O\n0.250000 0.538515 0.591972 O\n0.946626 0.693690 0.124307 O\n0.750000 0.237370 0.568068 O\n0.750000 0.961485 0.091972 O\n0.446626 0.806310 0.624307 O\n0.250000 0.762630 0.431932 O\n0.750000 0.461485 0.408028 O\n0.053374 0.806310 0.624307 O\n0.250000 0.262630 0.068068 O\n0.446626 0.306310 0.875693 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Rb",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Rb-S",
"density": 2.525272663087622,
"density_atomic": 0.08382220644906238,
"volume": 524.920565372354,
"volume_molar": 7.184421664752493,
"formula_full": "Rb4 H16 S4 N4 O16",
"formula_reduced": "RbH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy": -251.39756791,
"energy_per_atom": -5.713581088863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.96156791,
"band_gap": 5.5306,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.080000Z",
"spacegroup": 62
}
]
}