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{
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"spacegroup": 12
},
{
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"structure_string": "Pu1 Co2 Si2\n1.0\n-1.934939 1.934939 4.934406\n1.934939 -1.934939 4.934406\n1.934939 1.934939 -4.934406\nPu Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.627547 0.627547 0.000000 Si\n0.372453 0.372453 0.000000 Si\n",
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"elements": [
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],
"chemical_system": "Co-Pu-Si",
"density": 9.393659138833494,
"density_atomic": 0.06766133718931822,
"volume": 73.89744583394602,
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"formula_full": "Pu1 Co2 Si2",
"formula_reduced": "Pu(CoSi)2",
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},
{
"id": "mp-707377",
"created_at": "2022-09-04T14:48:26.664457Z",
"structure_string": "Rb8 H8 S8 O32\n1.0\n4.783171 0.000000 0.000000\n0.000000 14.697237 0.000000\n0.000000 7.415609 13.191864\nRb H S O\n8 8 8 32\ndirect\n0.939734 0.877567 0.909795 Rb\n0.060266 0.877567 0.409795 Rb\n0.536995 0.618333 0.838921 Rb\n0.463005 0.618333 0.338921 Rb\n0.320438 0.121005 0.591242 Rb\n0.679562 0.121005 0.091242 Rb\n0.862113 0.394873 0.677206 Rb\n0.137887 0.394873 0.177206 Rb\n0.369810 0.873149 0.619946 H\n0.630190 0.873149 0.119946 H\n0.672090 0.731199 0.551995 H\n0.327910 0.731199 0.051995 H\n0.058734 0.164866 0.782765 H\n0.941266 0.164866 0.282765 H\n0.455776 0.354488 0.888817 H\n0.544224 0.354488 0.388817 H\n0.935837 0.864764 0.677057 S\n0.064163 0.864764 0.177057 S\n0.358481 0.614765 0.596365 S\n0.641519 0.614765 0.096365 S\n0.464915 0.106472 0.848404 S\n0.535085 0.106472 0.348404 S\n0.047612 0.364550 0.945508 S\n0.952388 0.364550 0.445508 S\n0.864466 0.955856 0.687722 O\n0.135534 0.955856 0.187722 O\n0.704493 0.833404 0.632556 O\n0.295507 0.833404 0.132556 O\n0.048798 0.777536 0.770200 O\n0.951202 0.777536 0.270200 O\n0.178361 0.903191 0.592665 O\n0.821639 0.903191 0.092665 O\n0.299310 0.553481 0.545977 O\n0.700690 0.553481 0.045977 O\n0.541371 0.560806 0.684575 O\n0.458629 0.560806 0.184575 O\n0.547323 0.713119 0.511128 O\n0.452677 0.713119 0.011128 O\n0.114882 0.663963 0.612814 O\n0.885118 0.663963 0.112814 O\n0.451533 0.005799 0.849576 O\n0.548467 0.005799 0.349576 O\n0.365938 0.101953 0.941130 O\n0.634062 0.101953 0.441130 O\n0.257562 0.183140 0.758091 O\n0.742438 0.183140 0.258091 O\n0.735387 0.159482 0.812282 O\n0.264613 0.159482 0.312282 O\n0.063587 0.471653 0.927880 O\n0.936413 0.471653 0.427880 O\n0.255004 0.355192 0.867772 O\n0.744996 0.355192 0.367772 O\n0.132272 0.286305 0.048371 O\n0.867728 0.286305 0.548371 O\n0.778315 0.339286 0.915239 O\n0.221685 0.339286 0.415239 O\n",
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"elements": [
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],
"chemical_system": "H-O-Rb-S",
"density": 2.61478154507267,
"density_atomic": 0.060385164938849066,
"volume": 927.3800950400675,
"volume_molar": 9.972881197059758,
"formula_full": "Rb8 H8 S8 O32",
"formula_reduced": "RbHSO4",
"formula_anonymous": "ABCD4",
"energy": -334.41463097,
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"energy_uncorrected": -312.43063097,
"band_gap": 4.6737,
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},
{
"id": "mp-972216",
"created_at": "2022-09-04T14:48:26.674194Z",
"structure_string": "Sr4 Sm2 Sb2 O12\n1.0\n6.005641 0.000000 0.000000\n0.000000 5.890463 0.000000\n0.000000 5.844671 8.398886\nSr Sm Sb O\n4 2 2 12\ndirect\n0.042593 0.238636 0.750532 Sr\n0.542593 0.761364 0.749468 Sr\n0.957407 0.761364 0.249468 Sr\n0.457407 0.238636 0.250532 Sr\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.471210 0.320337 0.767967 O\n0.971210 0.679663 0.732033 O\n0.528790 0.679663 0.232033 O\n0.028790 0.320337 0.267967 O\n0.275833 0.138848 0.548759 O\n0.775833 0.861152 0.951241 O\n0.724167 0.861152 0.451241 O\n0.224167 0.138848 0.048759 O\n0.307545 0.770374 0.954787 O\n0.807545 0.229626 0.545213 O\n0.692455 0.229626 0.045213 O\n0.192455 0.770374 0.454787 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.073421091068902,
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"volume": 297.11904238417975,
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"formula_full": "Sr4 Sm2 Sb2 O12",
"formula_reduced": "Sr2SmSbO6",
"formula_anonymous": "ABC2D6",
"energy": -145.0083046,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:41.099000Z",
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}
]
}