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{
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"elements": [
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"Hg",
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],
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"formula_full": "Tl2 Hg1 Sb1",
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"updated_at": "2021-11-28T01:34:25.814000Z",
"spacegroup": 71
},
{
"id": "mp-1186520",
"created_at": "2022-09-04T14:39:30.460199Z",
"structure_string": "Pr1 Dy3\n1.0\n-2.542250 2.542250 5.050692\n2.542250 -2.542250 5.050692\n2.542250 2.542250 -5.050692\nPr Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
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"elements": [
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],
"chemical_system": "Dy-Pr",
"density": 7.991773599461122,
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"volume": 130.57119794355302,
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"formula_full": "Pr1 Dy3",
"formula_reduced": "PrDy3",
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"updated_at": "2021-11-28T01:34:25.818000Z",
"spacegroup": 139
},
{
"id": "mp-554750",
"created_at": "2022-09-04T14:39:39.870564Z",
"structure_string": "Rb12 U2 Mo8 O36\n1.0\n5.890635 8.832363 0.000000\n-5.890635 8.832363 0.000000\n0.000000 8.817156 11.378004\nRb U Mo O\n12 2 8 36\ndirect\n0.319691 0.680309 0.250000 Rb\n0.921225 0.652789 0.666154 Rb\n0.466844 0.815277 0.665099 Rb\n0.347211 0.078775 0.833846 Rb\n0.184723 0.533156 0.834901 Rb\n0.815277 0.466844 0.165099 Rb\n0.680309 0.319691 0.750000 Rb\n0.533156 0.184723 0.334901 Rb\n0.652789 0.921225 0.166154 Rb\n0.078775 0.347211 0.333846 Rb\n0.991731 0.008269 0.250000 Rb\n0.008269 0.991731 0.750000 Rb\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.679520 0.795066 0.929728 Mo\n0.874162 0.250813 0.957103 Mo\n0.320480 0.204934 0.070272 Mo\n0.204934 0.320480 0.570272 Mo\n0.250813 0.874162 0.457103 Mo\n0.795066 0.679520 0.429728 Mo\n0.125838 0.749187 0.042897 Mo\n0.749187 0.125838 0.542897 Mo\n0.133648 0.296200 0.124862 O\n0.815796 0.201103 0.110074 O\n0.866352 0.703800 0.875138 O\n0.184204 0.798897 0.889926 O\n0.135450 0.898153 0.061230 O\n0.461231 0.540322 0.623907 O\n0.540322 0.461231 0.123907 O\n0.449516 0.266851 0.086030 O\n0.704975 0.943816 0.621702 O\n0.296200 0.133648 0.624862 O\n0.583156 0.259718 0.596589 O\n0.625744 0.748422 0.080926 O\n0.943816 0.704975 0.121702 O\n0.259718 0.583156 0.096589 O\n0.864550 0.101847 0.938770 O\n0.101847 0.864550 0.438770 O\n0.989978 0.672508 0.352620 O\n0.550484 0.733149 0.913970 O\n0.327492 0.010022 0.147380 O\n0.266851 0.449516 0.586030 O\n0.740282 0.416844 0.903411 O\n0.251578 0.374256 0.419074 O\n0.416844 0.740282 0.403411 O\n0.374256 0.251578 0.919074 O\n0.798897 0.184204 0.389926 O\n0.056184 0.295025 0.878298 O\n0.748422 0.625744 0.580926 O\n0.672508 0.989978 0.852620 O\n0.295025 0.056184 0.378298 O\n0.010022 0.327492 0.647380 O\n0.898153 0.135450 0.561230 O\n0.703800 0.866352 0.375138 O\n0.538769 0.459678 0.376093 O\n0.459678 0.538769 0.876093 O\n0.733149 0.550484 0.413970 O\n0.201103 0.815796 0.610074 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mo-O-Rb-U",
"density": 3.990452905678359,
"density_atomic": 0.04898835908297877,
"volume": 1183.954741202025,
"volume_molar": 12.293003629289597,
"formula_full": "Rb12 U2 Mo8 O36",
"formula_reduced": "Rb6U(Mo2O9)2",
"formula_anonymous": "AB4C6D18",
"energy": -438.05685733,
"energy_per_atom": -7.552704436724138,
"energy_above_hull": null,
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"energy_uncorrected": -387.70885733,
"band_gap": 2.6787,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.819000Z",
"spacegroup": 15
},
{
"id": "mp-1173939",
"created_at": "2022-09-04T14:39:47.620632Z",
"structure_string": "Li8 Mn4 O12\n1.0\n2.804803 0.189524 0.671652\n-0.726758 5.735899 1.348496\n-2.198958 -5.858099 10.872008\nLi Mn O\n8 4 12\ndirect\n0.000000 0.166673 0.333332 Li\n0.499999 0.666662 0.833336 Li\n0.000000 0.666659 0.333338 Li\n0.499998 0.166673 0.833329 Li\n0.498288 0.987371 0.488945 Li\n0.998287 0.487382 0.988940 Li\n0.501710 0.345951 0.177728 Li\n0.001709 0.845963 0.677722 Li\n0.000946 0.000912 0.993424 Mn\n0.499050 0.832423 0.173244 Mn\n0.500936 0.500925 0.493416 Mn\n0.999081 0.332408 0.673251 Mn\n0.502057 0.221495 0.004391 O\n0.002066 0.721481 0.504400 O\n0.997942 0.611838 0.162276 O\n0.497935 0.111853 0.662266 O\n0.000468 0.054425 0.161051 O\n0.500466 0.554444 0.661048 O\n0.499531 0.778907 0.005615 O\n0.999532 0.278894 0.505619 O\n0.499123 0.911801 0.321371 O\n0.999113 0.411804 0.821364 O\n0.500888 0.421527 0.345302 O\n0.000878 0.921530 0.845296 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.7066537221847287,
"density_atomic": 0.11464985013918866,
"volume": 209.3330254759445,
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"formula_full": "Li8 Mn4 O12",
"formula_reduced": "Li2MnO3",
"formula_anonymous": "AB2C3",
"energy": -162.05109001,
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"updated_at": "2021-11-28T01:34:25.821000Z",
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}
]
}