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"created_at": "2022-09-04T14:38:45.202413Z",
"updated_at": "2022-09-04T14:38:45.202440Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.520952 0.004774 0.491856\n1.432447 4.016363 0.760063\n-0.071228 0.021684 8.627480\nZr H C O\n1 6 5 4\ndirect\n0.119432 0.116823 0.331600 Zr\n0.633350 0.958608 0.880670 H\n0.047351 0.081037 0.812032 H\n0.693146 0.855240 0.639578 H\n0.970020 0.437670 0.621486 H\n0.183187 0.486649 0.793900 H\n0.437194 0.670109 0.882483 H\n0.477909 0.642689 0.483329 C\n0.662685 0.612999 0.637424 C\n0.828885 0.144109 0.047912 C\n0.482031 0.493475 0.800291 C\n0.755565 0.157769 0.878913 C\n0.734865 0.746382 0.349089 O\n0.498560 0.317387 0.457249 O\n0.167277 0.955145 0.098148 O\n0.571867 0.317960 0.146568 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zr",
"density": 3.0113440524938517,
"density_atomic": 0.13110076455531885,
"volume": 122.04352929802093,
"volume_molar": 4.593520701749163,
"formula_full": "Zr1 H6 C5 O4",
"formula_reduced": "ZrH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.597204281249999,
"spacegroup": 1
}
]
}