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{
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"structure_string": "Ba8 Hf2 O12\n1.0\n5.222363 3.015133 4.332445\n-5.222363 3.015133 4.332445\n-0.000000 -6.030265 4.332445\nBa Hf O\n8 2 12\ndirect\n0.111379 0.749999 0.388620 Ba\n0.250000 0.611379 0.888620 Ba\n0.611379 0.888619 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.388620 0.111379 0.749999 Ba\n0.749999 0.388620 0.111380 Ba\n0.888619 0.250000 0.611379 Ba\n0.499999 0.499999 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.558416 0.228876 0.426665 O\n0.926665 0.728875 0.058417 O\n0.771123 0.573334 0.441583 O\n0.573334 0.441583 0.771123 O\n0.426665 0.558416 0.228876 O\n0.058416 0.926665 0.728875 O\n0.073334 0.271124 0.941583 O\n0.441583 0.771123 0.573334 O\n0.271124 0.941583 0.073334 O\n0.728875 0.058416 0.926665 O\n0.228876 0.426665 0.558416 O\n0.941583 0.073334 0.271124 O\n",
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"structure_string": "La4 Zr4 O14\n1.0\n6.643415 -0.000000 3.835577\n2.214472 6.263472 3.835577\n-0.000000 -0.000000 7.671154\nLa Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 La\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000001 La\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.082188 0.667812 0.082188 O\n0.667812 0.082188 0.667812 O\n0.667812 0.082188 0.082188 O\n0.624999 0.625000 0.625000 O\n0.917812 0.332188 0.332188 O\n0.332187 0.917812 0.332188 O\n0.332187 0.332188 0.917812 O\n0.917811 0.917812 0.332189 O\n0.917812 0.332188 0.917813 O\n0.082188 0.667812 0.667812 O\n0.332187 0.917812 0.917813 O\n0.375000 0.375000 0.375000 O\n0.667812 0.667812 0.082189 O\n0.082188 0.082188 0.667812 O\n",
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"structure_string": "Li4 Fe4 O2 F12\n1.0\n5.598820 0.004279 -0.031807\n1.597002 6.814024 -0.033990\n2.349838 2.638171 6.225569\nLi Fe O F\n4 4 2 12\ndirect\n0.677611 0.611649 0.772662 Li\n0.212498 0.868661 0.918059 Li\n0.787503 0.131338 0.081941 Li\n0.322390 0.388350 0.227338 Li\n0.754468 0.130714 0.585691 Fe\n0.684200 0.585417 0.270636 Fe\n0.315800 0.414583 0.729363 Fe\n0.245532 0.869285 0.414309 Fe\n0.517631 0.672697 0.516925 O\n0.482369 0.327303 0.483075 O\n0.139443 0.172279 0.908502 F\n0.333990 0.741041 0.194705 F\n0.094280 0.976636 0.650262 F\n0.287381 0.537940 0.935205 F\n0.712619 0.462060 0.064794 F\n0.970134 0.389095 0.378023 F\n0.666010 0.258959 0.805295 F\n0.860557 0.827721 0.091498 F\n0.575676 0.890179 0.766122 F\n0.424325 0.109821 0.233878 F\n0.905720 0.023363 0.349738 F\n0.029866 0.610905 0.621977 F\n",
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"structure_string": "Cd2 P4 H8 O8\n1.0\n5.202972 0.000000 -1.877546\n-0.472320 6.343765 -1.308870\n-0.041444 0.026906 8.033048\nCd P H O\n2 4 8 8\ndirect\n0.175763 0.750001 0.000000 Cd\n0.824236 0.250000 -0.000000 Cd\n0.545767 0.772532 0.713167 P\n0.832600 0.727469 0.286833 P\n0.454233 0.227469 0.286833 P\n0.167400 0.272532 0.713167 P\n0.614478 0.566283 0.659177 H\n0.077582 0.356543 0.554318 H\n0.385522 0.433719 0.340823 H\n0.044700 0.066282 0.659178 H\n0.476736 0.856543 0.554318 H\n0.922418 0.643459 0.445682 H\n0.523264 0.143458 0.445682 H\n0.955301 0.933719 0.340823 H\n0.690215 0.237128 0.232796 O\n0.457419 0.262873 0.767204 O\n0.939414 0.604928 0.146373 O\n0.206959 0.104928 0.146374 O\n0.060586 0.395073 0.853627 O\n0.542581 0.737128 0.232796 O\n0.309785 0.762874 0.767204 O\n0.793041 0.895073 0.853627 O\n",
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"structure_string": "V4 Se18\n1.0\n8.175157 -0.044490 -0.492723\n-0.570495 8.076229 -1.318988\n-0.040718 -0.030108 8.202932\nV Se\n4 18\ndirect\n0.083841 0.135975 0.601158 V\n0.416159 0.398842 0.864025 V\n0.916159 0.864025 0.398842 V\n0.583841 0.601158 0.135975 V\n0.458537 0.707812 0.406900 Se\n0.041463 0.593100 0.292188 Se\n0.823348 0.993446 0.678604 Se\n0.676651 0.321395 0.006554 Se\n0.176651 0.006553 0.321395 Se\n0.323348 0.678604 0.993446 Se\n0.057043 0.846585 0.679759 Se\n0.442957 0.320240 0.153415 Se\n0.557043 0.679760 0.846585 Se\n0.250000 0.414642 0.585357 Se\n0.112896 0.290803 0.912137 Se\n0.387103 0.087863 0.709197 Se\n0.887103 0.709197 0.087863 Se\n0.612896 0.912137 0.290803 Se\n0.958537 0.406900 0.707812 Se\n0.541463 0.292188 0.593100 Se\n0.942957 0.153414 0.320240 Se\n0.750000 0.585357 0.414643 Se\n",
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"structure_string": "Ba4 U4 O14\n1.0\n7.111410 0.002247 -3.958554\n-4.680862 6.655809 -0.178988\n0.004887 -0.002247 8.138936\nBa U O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 -0.000000 0.500000 U\n0.500000 0.000000 0.500001 U\n0.636746 0.585228 0.813766 O\n0.715319 0.093767 0.809086 O\n0.159267 0.250000 0.409267 O\n0.771463 0.822981 0.186235 O\n0.363255 0.414772 0.186235 O\n0.715319 0.406234 0.121553 O\n0.284681 0.906233 0.190914 O\n0.771463 0.085228 0.448483 O\n0.228538 0.914772 0.551518 O\n0.228538 0.177019 0.813766 O\n0.636746 0.322981 0.551518 O\n0.840734 0.750000 0.590734 O\n0.363255 0.677020 0.448483 O\n0.284681 0.593767 0.878448 O\n",
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"created_at": "2022-09-04T14:37:03.649854Z",
"updated_at": "2022-09-04T14:37:03.649882Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.157791 2.977851 4.256922\n-5.157791 2.977851 4.256922\n-0.000000 -5.955704 4.256922\nBa Ir O\n8 2 12\ndirect\n0.116593 0.750000 0.383407 Ba\n0.250000 0.616593 0.883407 Ba\n0.616593 0.883407 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.383407 0.116593 0.750000 Ba\n0.750000 0.383407 0.116593 Ba\n0.883407 0.250000 0.616593 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.561335 0.228772 0.427289 O\n0.927289 0.728772 0.061335 O\n0.771227 0.572710 0.438665 O\n0.572710 0.438665 0.771227 O\n0.427289 0.561335 0.228772 O\n0.061335 0.927289 0.728772 O\n0.228772 0.427289 0.561335 O\n0.438665 0.771228 0.572710 O\n0.271228 0.938664 0.072711 O\n0.728772 0.061335 0.927289 O\n0.072711 0.271228 0.938664 O\n0.938665 0.072710 0.271228 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 7.090245323129674,
"density_atomic": 0.05608012035385804,
"volume": 392.2958770627265,
"volume_molar": 10.738459051088157,
"formula_full": "Ba8 Ir2 O12",
"formula_reduced": "Ba4IrO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.7782259981818178,
"spacegroup": 167
}
]
}