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{
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{
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"structure_string": "Na4 Al12 P8 H16 O48\n1.0\n10.235912 0.000000 0.000000\n0.000000 7.171244 0.000000\n0.000000 1.464403 11.250376\nNa Al P H O\n4 12 8 16 48\ndirect\n0.575363 0.715592 0.554018 Na\n0.925088 0.213572 0.053435 Na\n0.425088 0.786428 0.946565 Na\n0.075363 0.284408 0.445982 Na\n0.567673 0.241457 0.513360 Al\n0.932115 0.742916 0.012468 Al\n0.432115 0.257084 0.987532 Al\n0.067673 0.758543 0.486640 Al\n0.719855 0.187769 0.293684 Al\n0.779054 0.689691 0.792867 Al\n0.279054 0.310309 0.207133 Al\n0.219855 0.812231 0.706316 Al\n0.753857 0.316216 0.709756 Al\n0.745108 0.818999 0.209115 Al\n0.245108 0.181001 0.790885 Al\n0.253857 0.683784 0.290244 Al\n0.812050 0.513245 0.430848 P\n0.687734 0.011740 0.929478 P\n0.187734 0.988260 0.070522 P\n0.312050 0.486755 0.569152 P\n0.827557 0.995911 0.562610 P\n0.672010 0.496219 0.062034 P\n0.172010 0.503781 0.937966 P\n0.327557 0.004089 0.437390 P\n0.544512 0.919809 0.299135 H\n0.955034 0.419834 0.799061 H\n0.455034 0.580166 0.200939 H\n0.044512 0.080191 0.700865 H\n0.908547 0.993613 0.320809 H\n0.593238 0.492152 0.821782 H\n0.093238 0.507848 0.178218 H\n0.408547 0.006387 0.679191 H\n0.512200 0.387722 0.315517 H\n0.987800 0.888008 0.815373 H\n0.487800 0.111992 0.184627 H\n0.012200 0.612278 0.684483 H\n0.529604 0.215331 0.726999 H\n0.029604 0.784669 0.273001 H\n0.897591 0.555704 0.213967 H\n0.397591 0.444296 0.786033 H\n0.721952 0.432105 0.537282 O\n0.778865 0.931746 0.038157 O\n0.278865 0.068254 0.961843 O\n0.221952 0.567895 0.462718 O\n0.946823 0.566840 0.476171 O\n0.553193 0.067302 0.975705 O\n0.053193 0.932698 0.024295 O\n0.446823 0.433160 0.523829 O\n0.713310 0.069258 0.476171 O\n0.786812 0.567909 0.976127 O\n0.286812 0.432091 0.023873 O\n0.213310 0.930742 0.523829 O\n0.738792 0.683126 0.364149 O\n0.761474 0.183029 0.865099 O\n0.261474 0.816971 0.134901 O\n0.238792 0.316874 0.635851 O\n0.780367 0.814646 0.637382 O\n0.720208 0.315961 0.137581 O\n0.220208 0.684039 0.862419 O\n0.280367 0.185354 0.362618 O\n0.600985 0.188945 0.673206 O\n0.900352 0.686620 0.175451 O\n0.400352 0.313380 0.824549 O\n0.100985 0.811055 0.326794 O\n0.849697 0.025331 0.252846 O\n0.649754 0.526143 0.752637 O\n0.149754 0.473857 0.247363 O\n0.349697 0.974669 0.747154 O\n0.841385 0.359526 0.348242 O\n0.659663 0.854949 0.851404 O\n0.159663 0.145051 0.148596 O\n0.341385 0.640474 0.651758 O\n0.886563 0.480902 0.746925 O\n0.612785 0.981037 0.247095 O\n0.112785 0.018963 0.752905 O\n0.386563 0.519098 0.253075 O\n0.867863 0.148180 0.641602 O\n0.631769 0.647864 0.141672 O\n0.131769 0.352136 0.858328 O\n0.367863 0.851820 0.358398 O\n0.579759 0.300831 0.353585 O\n0.920401 0.800428 0.853261 O\n0.420401 0.199572 0.146739 O\n0.079759 0.699169 0.646415 O\n0.947949 0.960159 0.485075 O\n0.551289 0.460016 0.984676 O\n0.051289 0.539984 0.015324 O\n0.447949 0.039841 0.514925 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Na",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-P",
"density": 2.910833434239553,
"density_atomic": 0.10656009323390377,
"volume": 825.8251032761054,
"volume_molar": 5.651403426216187,
"formula_full": "Na4 Al12 P8 H16 O48",
"formula_reduced": "NaAl3P2(HO3)4",
"formula_anonymous": "AB2C3D4E12",
"energy": -614.30109179,
"energy_per_atom": -6.9806942248863635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -581.32509179,
"band_gap": 5.8653,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.022000Z",
"spacegroup": 4
}
]
}