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{
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{
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"structure_string": "Cr8 C40 S8 O56\n1.0\n6.689623 0.000000 0.000000\n0.000000 12.646962 0.000000\n0.000000 0.000000 22.120437\nCr C S O\n8 40 8 56\ndirect\n0.010835 0.740600 0.058261 Cr\n0.997304 0.993315 0.313830 Cr\n0.510835 0.759400 0.558261 Cr\n0.989165 0.259400 0.558261 Cr\n0.489165 0.240600 0.058261 Cr\n0.002696 0.006685 0.813830 Cr\n0.502696 0.493315 0.313830 Cr\n0.497304 0.506685 0.813830 Cr\n0.350896 0.542766 0.382286 C\n0.862000 0.394914 0.548463 C\n0.119491 0.122533 0.565154 C\n0.716364 0.449009 0.365828 C\n0.362000 0.105086 0.048463 C\n0.660995 0.709173 0.489748 C\n0.367894 0.370093 0.806978 C\n0.132106 0.870093 0.806978 C\n0.653445 0.440328 0.245254 C\n0.346555 0.559672 0.745254 C\n0.339005 0.290827 0.989748 C\n0.202313 0.303894 0.506447 C\n0.160995 0.790827 0.989748 C\n0.863015 0.687172 0.127392 C\n0.626395 0.642159 0.823785 C\n0.363015 0.812828 0.627392 C\n0.153445 0.059672 0.745254 C\n0.136985 0.312828 0.627392 C\n0.649104 0.457234 0.882286 C\n0.702313 0.196106 0.006447 C\n0.149104 0.042766 0.382286 C\n0.126395 0.857841 0.323785 C\n0.850896 0.957234 0.882286 C\n0.380509 0.622533 0.565154 C\n0.638000 0.894914 0.548463 C\n0.783636 0.949009 0.365828 C\n0.216364 0.050991 0.865828 C\n0.797687 0.696106 0.006447 C\n0.873605 0.142159 0.823785 C\n0.283636 0.550991 0.865828 C\n0.297687 0.803894 0.506447 C\n0.632106 0.629907 0.306978 C\n0.867894 0.129907 0.306978 C\n0.839005 0.209173 0.489748 C\n0.846555 0.940328 0.245254 C\n0.619491 0.377467 0.065154 C\n0.636985 0.187172 0.127392 C\n0.138000 0.605086 0.048463 C\n0.373605 0.357841 0.323785 C\n0.880509 0.877467 0.065154 C\n0.240264 0.294387 0.119066 S\n0.759736 0.705613 0.619066 S\n0.740264 0.205613 0.619066 S\n0.259736 0.794387 0.119066 S\n0.758847 0.954958 0.750253 S\n0.241153 0.045042 0.250253 S\n0.741153 0.454958 0.750253 S\n0.258847 0.545042 0.250253 S\n0.722582 0.661849 0.678835 O\n0.776132 0.652244 0.167899 O\n0.704370 0.723103 0.829848 O\n0.668782 0.669781 0.975169 O\n0.301010 0.576516 0.188281 O\n0.277418 0.338151 0.178835 O\n0.698990 0.423484 0.688281 O\n0.260791 0.570149 0.424048 O\n0.753478 0.677211 0.449590 O\n0.276132 0.847756 0.667899 O\n0.152466 0.576931 0.896474 O\n0.723868 0.152244 0.167899 O\n0.652466 0.923069 0.396474 O\n0.704913 0.712571 0.304376 O\n0.760791 0.929851 0.924048 O\n0.758292 0.907660 0.204325 O\n0.295087 0.287429 0.804376 O\n0.777418 0.161849 0.678835 O\n0.801010 0.923484 0.688281 O\n0.746522 0.177211 0.449590 O\n0.795630 0.223103 0.829848 O\n0.034355 0.289627 0.098573 O\n0.204370 0.776897 0.329848 O\n0.534355 0.210373 0.598573 O\n0.204913 0.787429 0.804376 O\n0.198990 0.076516 0.188281 O\n0.831218 0.169781 0.975169 O\n0.304331 0.540904 0.567978 O\n0.741708 0.407660 0.204325 O\n0.195669 0.040904 0.567978 O\n0.253478 0.822789 0.949590 O\n0.717636 0.975248 0.542004 O\n0.465645 0.789627 0.098573 O\n0.965645 0.710373 0.598573 O\n0.739209 0.429851 0.924048 O\n0.695669 0.459096 0.067978 O\n0.948121 0.451916 0.770056 O\n0.295630 0.276897 0.329848 O\n0.241708 0.092340 0.704325 O\n0.168782 0.830219 0.475169 O\n0.847534 0.423069 0.396474 O\n0.239209 0.070149 0.424048 O\n0.448121 0.048084 0.270056 O\n0.217636 0.524752 0.042004 O\n0.246522 0.322789 0.949590 O\n0.282364 0.024752 0.042004 O\n0.782364 0.475248 0.542004 O\n0.331218 0.330219 0.475169 O\n0.258292 0.592340 0.704325 O\n0.804331 0.959096 0.067978 O\n0.223868 0.347756 0.667899 O\n0.222582 0.838151 0.178835 O\n0.795087 0.212571 0.304376 O\n0.051879 0.548084 0.270056 O\n0.551879 0.951916 0.770056 O\n0.347534 0.076931 0.896474 O\n",
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"id": "mp-779025",
"created_at": "2022-09-04T14:43:14.998943Z",
"structure_string": "Li2 V8 O2 F22\n1.0\n5.281870 0.000000 0.000000\n2.637954 4.824981 0.000000\n2.564134 0.660056 17.214612\nLi V O F\n2 8 2 22\ndirect\n0.374953 0.538482 0.180351 Li\n0.625047 0.461518 0.819649 Li\n0.233241 0.270746 0.751582 V\n0.626362 0.630825 0.624700 V\n0.119000 0.150059 0.128452 V\n0.881000 0.849941 0.871548 V\n0.500000 0.500000 0.000000 V\n0.373638 0.369175 0.375300 V\n0.766759 0.729254 0.248418 V\n0.000000 0.000000 0.500000 V\n0.945003 0.559365 0.811712 O\n0.054997 0.440635 0.188288 O\n0.016353 0.417147 0.658144 F\n0.537011 0.942671 0.687790 F\n0.281548 0.293248 0.033416 F\n0.476926 0.099328 0.837544 F\n0.983647 0.582853 0.341856 F\n0.523074 0.900672 0.162456 F\n0.718452 0.706752 0.966584 F\n0.213204 0.206248 0.465653 F\n0.476462 0.475128 0.720506 F\n0.462989 0.057329 0.312210 F\n0.782871 0.193731 0.933914 F\n0.523538 0.524872 0.279494 F\n0.001114 0.060585 0.787444 F\n0.702709 0.345786 0.097062 F\n0.786796 0.793752 0.534347 F\n0.764467 0.163604 0.410882 F\n0.297291 0.654214 0.902938 F\n0.998886 0.939415 0.212556 F\n0.707208 0.317227 0.564307 F\n0.217129 0.806269 0.066086 F\n0.292792 0.682773 0.435693 F\n0.235533 0.836396 0.589118 F\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.298184680372899,
"density_atomic": 0.07749940406948196,
"volume": 438.71305087091196,
"volume_molar": 7.770563957628448,
"formula_full": "Li2 V8 O2 F22",
"formula_reduced": "LiV4OF11",
"formula_anonymous": "ABC4D11",
"energy": -233.04315287,
"energy_per_atom": -6.8542103785294115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.90515287,
"band_gap": 0.9182,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9776093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.835000Z",
"spacegroup": 2
}
]
}