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{
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{
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"id": "mp-758930",
"created_at": "2022-09-04T14:41:09.167201Z",
"structure_string": "Na40 Fe8 H8 O32\n1.0\n10.037106 0.000000 0.000000\n0.000000 10.288450 0.000000\n0.000000 0.000000 11.991992\nNa Fe H O\n40 8 8 32\ndirect\n0.010982 0.591977 0.219200 Na\n0.510982 0.908023 0.280800 Na\n0.989018 0.091977 0.780800 Na\n0.489018 0.408023 0.719200 Na\n0.989018 0.408023 0.780800 Na\n0.489018 0.091977 0.719200 Na\n0.010982 0.908023 0.219200 Na\n0.510982 0.591977 0.280800 Na\n0.072066 0.433201 0.413515 Na\n0.572066 0.066799 0.086485 Na\n0.927934 0.933201 0.586485 Na\n0.427934 0.566799 0.913515 Na\n0.927934 0.566799 0.586485 Na\n0.427934 0.933201 0.913515 Na\n0.072066 0.066799 0.413515 Na\n0.572066 0.433201 0.086485 Na\n0.087080 0.750000 0.446408 Na\n0.587080 0.750000 0.053592 Na\n0.912920 0.250000 0.553592 Na\n0.412920 0.250000 0.946408 Na\n0.629828 0.561056 0.513495 Na\n0.129828 0.938944 0.986505 Na\n0.370172 0.061056 0.486505 Na\n0.870172 0.438944 0.013495 Na\n0.370172 0.438944 0.486505 Na\n0.870172 0.061056 0.013495 Na\n0.629828 0.938944 0.513495 Na\n0.129828 0.561056 0.986505 Na\n0.785430 0.419004 0.321250 Na\n0.285430 0.080996 0.178750 Na\n0.214570 0.919004 0.678750 Na\n0.714570 0.580996 0.821250 Na\n0.214570 0.580996 0.678750 Na\n0.714570 0.919004 0.821250 Na\n0.785430 0.080996 0.321250 Na\n0.285430 0.419004 0.178750 Na\n0.108762 0.250000 0.979014 Na\n0.608762 0.250000 0.520986 Na\n0.891238 0.750000 0.020986 Na\n0.391238 0.750000 0.479014 Na\n0.016548 0.250000 0.206571 Fe\n0.516548 0.250000 0.293429 Fe\n0.983452 0.750000 0.793429 Fe\n0.483452 0.750000 0.706571 Fe\n0.798325 0.750000 0.385164 Fe\n0.298325 0.750000 0.114836 Fe\n0.201675 0.250000 0.614836 Fe\n0.701675 0.250000 0.885164 Fe\n0.740774 0.373349 0.697923 H\n0.240774 0.126651 0.802077 H\n0.259226 0.873349 0.302077 H\n0.759226 0.626651 0.197923 H\n0.259226 0.626651 0.302077 H\n0.759226 0.873349 0.197923 H\n0.740774 0.126651 0.697923 H\n0.240774 0.373349 0.802077 H\n0.902742 0.595011 0.393888 O\n0.402742 0.904989 0.106112 O\n0.097258 0.095011 0.606112 O\n0.597258 0.404989 0.893888 O\n0.097258 0.404989 0.606112 O\n0.597258 0.095011 0.893888 O\n0.902742 0.904989 0.393888 O\n0.402742 0.595011 0.106112 O\n0.062091 0.095210 0.126544 O\n0.562091 0.404790 0.373456 O\n0.937909 0.595210 0.873456 O\n0.437909 0.904790 0.626544 O\n0.937909 0.904790 0.873456 O\n0.437909 0.595210 0.626544 O\n0.062091 0.404790 0.126544 O\n0.562091 0.095210 0.373456 O\n0.608062 0.750000 0.389954 O\n0.108062 0.750000 0.110046 O\n0.391938 0.250000 0.610046 O\n0.891938 0.250000 0.889954 O\n0.941595 0.250000 0.353307 O\n0.441595 0.250000 0.146693 O\n0.058405 0.750000 0.646693 O\n0.558405 0.750000 0.853307 O\n0.751464 0.418868 0.626618 O\n0.251464 0.081132 0.873382 O\n0.248536 0.918868 0.373382 O\n0.748536 0.581132 0.126618 O\n0.248536 0.581132 0.373382 O\n0.748536 0.918868 0.126618 O\n0.751464 0.081132 0.626618 O\n0.251464 0.418868 0.873382 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-Na-O",
"density": 2.529484153199306,
"density_atomic": 0.07106125611453998,
"volume": 1238.3682024724885,
"volume_molar": 8.474576849997165,
"formula_full": "Na40 Fe8 H8 O32",
"formula_reduced": "Na5FeHO4",
"formula_anonymous": "ABC4D5",
"energy": -442.27930794,
"energy_per_atom": -5.02590122659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.24730794,
"band_gap": 1.0068,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.188000Z",
"spacegroup": 62
}
]
}