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"chemical_system": "C-Li-O",
"density": 2.3600951586309256,
"density_atomic": 0.12326548348127055,
"volume": 146.02627995804676,
"volume_molar": 4.885504514258469,
"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -109.84808452,
"energy_per_atom": -6.102671362222222,
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"energy_uncorrected": -104.35208452,
"band_gap": 6.072799999999999,
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"updated_at": "2021-11-28T01:37:02.791000Z",
"spacegroup": 31
},
{
"id": "mp-1199050",
"created_at": "2022-09-04T14:40:43.033867Z",
"structure_string": "Cu3 H60 N18 O3 F6\n1.0\n3.364634 -5.827717 0.000000\n3.364634 5.827717 0.000000\n0.000000 0.000000 18.621165\nCu H N O F\n3 60 18 3 6\ndirect\n0.465381 0.000000 0.666667 Cu\n0.000000 0.465381 0.333333 Cu\n0.534619 0.534619 0.000000 Cu\n0.440549 0.642733 0.602701 H\n0.357267 0.797816 0.269367 H\n0.202184 0.559451 0.936034 H\n0.642733 0.440549 0.397299 H\n0.797816 0.357267 0.730633 H\n0.559451 0.202184 0.063966 H\n0.649284 0.734555 0.664218 H\n0.265445 0.914729 0.330885 H\n0.085271 0.350716 0.997552 H\n0.734555 0.649284 0.335782 H\n0.914729 0.265445 0.669115 H\n0.350716 0.085271 0.002448 H\n0.698523 0.866163 0.584671 H\n0.133837 0.832360 0.251337 H\n0.167640 0.301477 0.918004 H\n0.866163 0.698523 0.415329 H\n0.832360 0.133837 0.748663 H\n0.301477 0.167640 0.081996 H\n0.019178 0.745431 0.667495 H\n0.254569 0.273748 0.334162 H\n0.726252 0.980822 0.000829 H\n0.745431 0.019178 0.332505 H\n0.273748 0.254569 0.665838 H\n0.980822 0.726252 0.999171 H\n0.123018 0.635573 0.608381 H\n0.364427 0.487446 0.275048 H\n0.512554 0.876982 0.941714 H\n0.635573 0.123018 0.391619 H\n0.487446 0.364427 0.724952 H\n0.876982 0.512554 0.058286 H\n0.100343 0.864631 0.586182 H\n0.135369 0.235712 0.252848 H\n0.764288 0.899657 0.919515 H\n0.864631 0.100343 0.413818 H\n0.235712 0.135369 0.747152 H\n0.899657 0.764288 0.080485 H\n0.520671 0.175043 0.509996 H\n0.824957 0.345628 0.176663 H\n0.654372 0.479329 0.843329 H\n0.175043 0.520671 0.490004 H\n0.345628 0.824957 0.823337 H\n0.479329 0.654372 0.156671 H\n0.771112 0.281600 0.552846 H\n0.718400 0.489512 0.219513 H\n0.510488 0.228888 0.886180 H\n0.281600 0.771112 0.447154 H\n0.489512 0.718400 0.780487 H\n0.228888 0.510488 0.113820 H\n0.598855 0.384321 0.568137 H\n0.615679 0.214534 0.234804 H\n0.785466 0.401145 0.901471 H\n0.384321 0.598855 0.431863 H\n0.214534 0.615679 0.765196 H\n0.401145 0.785466 0.098529 H\n0.069337 0.159594 0.532454 H\n0.840406 0.909743 0.199121 H\n0.090257 0.930663 0.865788 H\n0.159594 0.069337 0.467546 H\n0.909743 0.840406 0.800879 H\n0.930663 0.090257 0.134212 H\n0.578751 0.786750 0.624078 N\n0.213250 0.792001 0.290744 N\n0.207999 0.421249 0.957411 N\n0.786750 0.578751 0.375922 N\n0.792001 0.213250 0.709256 N\n0.421249 0.207999 0.042589 N\n0.139008 0.787383 0.627359 N\n0.212617 0.351625 0.294026 N\n0.648375 0.860992 0.960693 N\n0.787383 0.139008 0.372641 N\n0.351625 0.212617 0.705974 N\n0.860992 0.648375 0.039307 N\n0.602245 0.236878 0.558251 N\n0.763122 0.365368 0.224917 N\n0.634632 0.397755 0.891584 N\n0.236878 0.602245 0.441749 N\n0.365368 0.763122 0.775083 N\n0.397755 0.634632 0.108416 N\n0.024692 0.024692 0.500000 O\n0.975308 0.000000 0.166667 O\n0.000000 0.975308 0.833333 O\n0.120882 0.365239 0.589789 F\n0.634761 0.755643 0.256456 F\n0.244357 0.879118 0.923122 F\n0.365239 0.120882 0.410211 F\n0.755643 0.634761 0.743544 F\n0.879118 0.244357 0.076878 F\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 1.5126680401103916,
"density_atomic": 0.12324502078445651,
"volume": 730.2526254379169,
"volume_molar": 4.886315667496325,
"formula_full": "Cu3 H60 N18 O3 F6",
"formula_reduced": "CuH20N6OF2",
"formula_anonymous": "ABC2D6E20",
"energy": -456.11157433000005,
"energy_per_atom": -5.067906381444445,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -444.78057433,
"band_gap": 0.74,
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"is_magnetic": true,
"total_magnetization": 3.0000248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.806000Z",
"spacegroup": 154
}
]
}