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{
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"created_at": "2022-09-04T14:42:13.360301Z",
"structure_string": "Zr4 H32 Pb4 C24 O64\n1.0\n14.878754 0.000000 0.000000\n0.000000 9.756651 0.000000\n0.000000 2.704484 9.865291\nZr H Pb C O\n4 32 4 24 64\ndirect\n0.889112 0.684007 0.121708 Zr\n0.389112 0.815993 0.878292 Zr\n0.110888 0.315993 0.878292 Zr\n0.610888 0.184007 0.121708 Zr\n0.914825 0.323742 0.860666 H\n0.414825 0.176258 0.139334 H\n0.085175 0.676258 0.139334 H\n0.585175 0.823742 0.860666 H\n0.947594 0.385962 0.987271 H\n0.447594 0.114038 0.012729 H\n0.052406 0.614038 0.012729 H\n0.552406 0.885962 0.987271 H\n0.631444 0.071364 0.504608 H\n0.131444 0.428636 0.495392 H\n0.368556 0.928636 0.495392 H\n0.868556 0.571364 0.504608 H\n0.651203 0.146130 0.622117 H\n0.151203 0.353870 0.377883 H\n0.348797 0.853870 0.377883 H\n0.848797 0.646130 0.622117 H\n0.692831 0.664114 0.133469 H\n0.192831 0.835886 0.866531 H\n0.307169 0.335886 0.866531 H\n0.807169 0.164114 0.133469 H\n0.720938 0.554609 0.046891 H\n0.220938 0.945391 0.953109 H\n0.279062 0.445391 0.953109 H\n0.779062 0.054609 0.046891 H\n0.829567 0.223892 0.774064 H\n0.329567 0.276108 0.225936 H\n0.170433 0.776108 0.225936 H\n0.670433 0.723892 0.774064 H\n0.833649 0.394554 0.701224 H\n0.333649 0.105446 0.298776 H\n0.166351 0.605446 0.298776 H\n0.666351 0.894554 0.701224 H\n0.861865 0.065708 0.517749 Pb\n0.361865 0.434292 0.482251 Pb\n0.138135 0.934292 0.482251 Pb\n0.638135 0.565708 0.517749 Pb\n0.068132 0.125914 0.688610 C\n0.568132 0.374086 0.311390 C\n0.931868 0.874086 0.311390 C\n0.431868 0.625914 0.688610 C\n0.170670 0.151318 0.675740 C\n0.670670 0.348682 0.324260 C\n0.829330 0.848682 0.324260 C\n0.329330 0.651318 0.675740 C\n0.872780 0.796215 0.810128 C\n0.372780 0.703785 0.189872 C\n0.127220 0.203785 0.189872 C\n0.627220 0.296215 0.810128 C\n0.850957 0.928068 0.861403 C\n0.350957 0.571932 0.138597 C\n0.149043 0.071932 0.138597 C\n0.649043 0.428068 0.861403 C\n0.899403 0.354142 0.228123 C\n0.399403 0.145858 0.771877 C\n0.100597 0.645858 0.771877 C\n0.600597 0.854142 0.228123 C\n0.914983 0.409158 0.354904 C\n0.414983 0.090842 0.645096 C\n0.085017 0.590842 0.645096 C\n0.585017 0.909158 0.354904 C\n0.030212 0.060168 0.613151 O\n0.530212 0.439832 0.386849 O\n0.969788 0.939832 0.386849 O\n0.469788 0.560168 0.613151 O\n0.030551 0.176107 0.777909 O\n0.530551 0.323893 0.222091 O\n0.969449 0.823893 0.222091 O\n0.469449 0.676107 0.777909 O\n0.799448 0.770436 0.250911 O\n0.299448 0.729564 0.749089 O\n0.200552 0.229564 0.749089 O\n0.700552 0.270436 0.250911 O\n0.782459 0.900960 0.399915 O\n0.282459 0.599040 0.600085 O\n0.217541 0.099040 0.600085 O\n0.717541 0.400960 0.399915 O\n0.888156 0.682651 0.904305 O\n0.388156 0.817349 0.095695 O\n0.111844 0.317349 0.095695 O\n0.611844 0.182651 0.904305 O\n0.873601 0.806081 0.685430 O\n0.373601 0.693919 0.314570 O\n0.126399 0.193919 0.314570 O\n0.626399 0.306081 0.685430 O\n0.852040 0.904876 0.991607 O\n0.352040 0.595124 0.008393 O\n0.147960 0.095124 0.008393 O\n0.647960 0.404876 0.991607 O\n0.833445 0.043675 0.778362 O\n0.333445 0.456325 0.221638 O\n0.166555 0.956325 0.221638 O\n0.666555 0.543675 0.778362 O\n0.895055 0.453949 0.115949 O\n0.395055 0.046051 0.884051 O\n0.104945 0.546051 0.884051 O\n0.604945 0.953949 0.115949 O\n0.891172 0.224533 0.238528 O\n0.391172 0.275467 0.761472 O\n0.108828 0.775467 0.761472 O\n0.608828 0.724533 0.238528 O\n0.928073 0.326500 0.468103 O\n0.428073 0.173500 0.531897 O\n0.071927 0.673500 0.531897 O\n0.571927 0.826500 0.468103 O\n0.911529 0.546534 0.329593 O\n0.411529 0.953466 0.670407 O\n0.088471 0.453466 0.670407 O\n0.588471 0.046534 0.329593 O\n0.970426 0.334420 0.922367 O\n0.470426 0.165580 0.077633 O\n0.029574 0.665580 0.077633 O\n0.529574 0.834420 0.922367 O\n0.671431 0.069433 0.581840 O\n0.171431 0.430567 0.418160 O\n0.328569 0.930567 0.418160 O\n0.828569 0.569433 0.581840 O\n0.744151 0.623642 0.093630 O\n0.244151 0.876358 0.906370 O\n0.255849 0.376358 0.906370 O\n0.755849 0.123642 0.093630 O\n0.832283 0.320027 0.788779 O\n0.332283 0.179973 0.211221 O\n0.167717 0.679973 0.211221 O\n0.667717 0.820027 0.788779 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Zr",
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb-Zr",
"density": 2.9430138776500767,
"density_atomic": 0.08937843286919117,
"volume": 1432.1128251077416,
"volume_molar": 6.7378007945313145,
"formula_full": "Zr4 H32 Pb4 C24 O64",
"formula_reduced": "ZrH8Pb(C3O8)2",
"formula_anonymous": "ABC6D8E16",
"energy": -908.13840877,
"energy_per_atom": -7.094831318515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.17040877,
"band_gap": 2.9122000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.149000Z",
"spacegroup": 14
}
]
}