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"id": "mp-530844",
"created_at": "2022-09-04T14:45:05.058641Z",
"structure_string": "Ga23 N5 O27\n1.0\n5.918063 0.000000 0.000000\n2.914750 5.158872 0.000000\n2.672269 1.719064 19.359496\nGa N O\n23 5 27\ndirect\n0.357752 0.842782 0.965313 Ga\n0.004147 0.469780 0.994069 Ga\n0.105469 0.598376 0.724861 Ga\n0.378063 0.372344 0.874242 Ga\n0.639298 0.121962 0.622857 Ga\n0.764470 0.264078 0.756128 Ga\n0.878807 0.874843 0.875984 Ga\n0.848543 0.344440 0.473017 Ga\n0.121546 0.129291 0.624294 Ga\n0.375552 0.872757 0.370289 Ga\n0.398614 0.902942 0.781830 Ga\n0.509921 0.995573 0.501468 Ga\n0.599697 0.095164 0.216857 Ga\n0.637063 0.620880 0.621830 Ga\n0.882105 0.879066 0.373064 Ga\n0.125027 0.620527 0.119744 Ga\n0.134255 0.663531 0.534480 Ga\n0.380642 0.380369 0.373536 Ga\n0.253876 0.754468 0.252946 Ga\n0.626986 0.624391 0.123057 Ga\n0.892099 0.395465 0.285453 Ga\n0.126631 0.131045 0.122016 Ga\n0.625642 0.161034 0.027228 Ga\n0.814538 0.310229 0.570433 N\n0.779390 0.828478 0.565952 N\n0.070075 0.036653 0.314855 N\n0.535071 0.570298 0.315221 N\n0.269121 0.330577 0.063722 N\n0.712758 0.691915 0.941746 O\n0.200784 0.192278 0.936225 O\n0.070716 0.569678 0.819642 O\n0.185401 0.677197 0.936165 O\n0.572563 0.069350 0.812848 O\n0.464022 0.428495 0.685878 O\n0.932284 0.959351 0.688384 O\n0.679908 0.178129 0.931957 O\n0.551548 0.549578 0.810445 O\n0.048137 0.052517 0.811900 O\n0.937976 0.432190 0.689661 O\n0.315317 0.823380 0.563315 O\n0.220448 0.176624 0.435195 O\n0.682108 0.711926 0.433305 O\n0.432203 0.946187 0.681205 O\n0.316343 0.298219 0.564280 O\n0.562505 0.061156 0.315590 O\n0.680351 0.179622 0.436053 O\n0.065428 0.565575 0.314689 O\n0.963940 0.925331 0.183150 O\n0.309625 0.809214 0.068825 O\n0.186313 0.683883 0.435155 O\n0.427592 0.459329 0.184792 O\n0.432060 0.929026 0.184415 O\n0.804729 0.318950 0.064869 O\n0.805822 0.803406 0.067956 O\n0.929719 0.441154 0.182607 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 5.915699917233446,
"density_atomic": 0.0930538413991766,
"volume": 591.0556638286904,
"volume_molar": 6.4716734628574795,
"formula_full": "Ga23 N5 O27",
"formula_reduced": "Ga23N5O27",
"formula_anonymous": "A5B23C27",
"energy": -349.90280913,
"energy_per_atom": -6.361869256909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.54880913,
"band_gap": 0.7542000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.583000Z",
"spacegroup": 1
},
{
"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
}
]
}