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{
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"structure_string": "Ba2 As6 O11\n1.0\n5.352187 0.000000 0.000000\n0.737117 7.292712 0.000000\n0.643234 3.237923 8.988137\nBa As O\n2 6 11\ndirect\n0.217745 0.311427 0.416170 Ba\n0.742467 0.698522 0.562930 Ba\n0.736807 0.127631 0.186281 As\n0.260496 0.884207 0.820466 As\n0.801709 0.594923 0.117706 As\n0.195062 0.420434 0.908338 As\n0.254134 0.857663 0.273607 As\n0.736595 0.136731 0.739227 As\n0.989563 0.024288 0.320163 O\n0.005012 0.976211 0.689760 O\n0.909255 0.455874 0.830463 O\n0.116807 0.482210 0.081342 O\n0.671579 0.352378 0.228189 O\n0.338741 0.655606 0.791909 O\n0.275476 0.677568 0.445568 O\n0.749024 0.325238 0.572932 O\n0.489655 0.015210 0.318008 O\n0.492656 0.008454 0.679028 O\n0.890417 0.647726 0.269015 O\n",
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{
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{
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{
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"structure_string": "Fe2 Se2 O10\n1.0\n3.193109 4.207803 -1.481587\n3.193109 -4.207803 -1.481587\n-6.441303 0.000000 -4.058565\nFe Se O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.081457 0.418543 0.250000 Se\n0.918543 0.581457 0.750000 Se\n0.212783 0.321439 0.080064 O\n0.178561 0.287217 0.419936 O\n0.787217 0.678561 0.919936 O\n0.821439 0.712783 0.580064 O\n0.199948 0.767448 0.381291 O\n0.732552 0.300052 0.118709 O\n0.800052 0.232552 0.618709 O\n0.267448 0.699948 0.881291 O\n0.680648 0.819352 0.250000 O\n0.319352 0.180648 0.750000 O\n",
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{
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"structure_string": "Li8 Fe4 O12\n1.0\n5.084148 -0.003237 0.003848\n2.538068 4.405579 0.006192\n-0.830824 1.416481 9.617618\nLi Fe O\n8 4 12\ndirect\n0.979841 0.495190 0.000280 Li\n0.479841 0.995190 0.500274 Li\n0.742686 0.757628 0.250004 Li\n0.242690 0.257630 0.750003 Li\n0.659457 0.174847 0.000097 Li\n0.159446 0.674861 0.500087 Li\n0.832733 0.349323 0.499873 Li\n0.332733 0.849325 0.999881 Li\n0.575519 0.590199 0.750195 Fe\n0.408900 0.423610 0.250115 Fe\n0.075510 0.090194 0.250195 Fe\n0.908904 0.923614 0.750115 Fe\n0.130637 0.353574 0.365982 O\n0.630646 0.853572 0.865981 O\n0.338925 0.145331 0.134246 O\n0.838923 0.645340 0.634249 O\n0.798607 0.067931 0.364514 O\n0.298606 0.567936 0.864519 O\n0.053212 0.813228 0.135691 O\n0.553218 0.313231 0.635692 O\n0.724614 0.427863 0.138857 O\n0.224618 0.927866 0.638853 O\n0.413390 0.739125 0.361493 O\n0.913391 0.239129 0.861499 O\n",
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"chemical_system": "Fe-Li-O",
"density": 3.6288091331455052,
"density_atomic": 0.1113773401031953,
"volume": 215.4836879545076,
"volume_molar": 5.4069712514415045,
"formula_full": "Li8 Fe4 O12",
"formula_reduced": "Li2FeO3",
"formula_anonymous": "AB2C3",
"energy": -153.59802238,
"energy_per_atom": -6.399917599166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.33002238,
"band_gap": 0.0965999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.042000Z",
"spacegroup": 5
},
{
"id": "mp-556842",
"created_at": "2022-09-04T14:45:08.753215Z",
"structure_string": "Cu1 H12 N10 O8\n1.0\n6.695861 0.000000 0.000000\n-3.195705 6.779779 0.000000\n-2.726649 -2.304481 6.749343\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.954294 0.202882 0.741738 H\n0.729238 0.227918 0.115158 H\n0.978198 0.708713 0.761886 H\n0.843414 0.116006 0.013824 H\n0.165188 0.428927 0.749819 H\n0.045706 0.797118 0.258262 H\n0.021802 0.291287 0.238114 H\n0.270762 0.772082 0.884842 H\n0.834812 0.571073 0.250181 H\n0.235422 0.328882 0.929172 H\n0.156586 0.883994 0.986176 H\n0.764578 0.671118 0.070828 H\n0.098710 0.349019 0.834969 N\n0.404720 0.185833 0.597457 N\n0.901290 0.650981 0.165031 N\n0.885317 0.255156 0.100349 N\n0.335543 0.128515 0.395160 N\n0.664457 0.871485 0.604840 N\n0.595280 0.814167 0.402543 N\n0.114683 0.744844 0.899651 N\n0.500340 0.744310 0.662281 N\n0.499660 0.255690 0.337719 N\n0.412510 0.205062 0.150452 O\n0.716382 0.397456 0.449745 O\n0.447023 0.632159 0.287168 O\n0.552977 0.367841 0.712832 O\n0.283618 0.602544 0.550255 O\n0.710610 0.962287 0.352721 O\n0.587490 0.794938 0.849548 O\n0.289390 0.037713 0.647279 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 1.8627285046506907,
"density_atomic": 0.10117616817640823,
"volume": 306.39626464158215,
"volume_molar": 5.952133658096189,
"formula_full": "Cu1 H12 N10 O8",
"formula_reduced": "CuH12(N5O4)2",
"formula_anonymous": "AB8C10D12",
"energy": -180.98988837,
"energy_per_atom": -5.838383495806451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.49388837,
"band_gap": 0.4609999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9757698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.318000Z",
"spacegroup": 2
}
]
}