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"structure_string": "Ca4 Al4 H20\n1.0\n4.430517 0.000000 0.000000\n0.000000 4.949725 0.000000\n0.000000 0.000000 12.211323\nCa Al H\n4 4 20\ndirect\n0.776925 0.638459 0.840130 Ca\n0.276925 0.861540 0.159870 Ca\n0.223076 0.138459 0.659870 Ca\n0.723076 0.361540 0.340130 Ca\n0.309089 0.876117 0.412462 Al\n0.190912 0.123882 0.912462 Al\n0.690912 0.376117 0.087538 Al\n0.809089 0.623882 0.587538 Al\n0.472818 0.129606 0.483824 H\n0.369802 -0.092277 0.825020 H\n0.130198 0.092277 0.325020 H\n0.398349 0.377223 0.183416 H\n0.898350 0.122777 0.816583 H\n0.027182 0.870393 0.983824 H\n0.028417 0.868878 0.513087 H\n0.869802 0.592277 0.174980 H\n0.972819 0.370394 0.516176 H\n0.674001 -0.104075 0.657944 H\n0.174001 0.604075 0.342056 H\n0.471583 0.131121 0.013088 H\n0.528418 0.631121 0.486912 H\n0.630199 0.407722 0.674980 H\n0.826000 0.104075 0.157944 H\n-0.028417 0.368879 -0.013088 H\n0.601651 0.877222 0.316584 H\n0.527183 0.629605 0.016176 H\n0.101651 0.622776 0.683416 H\n0.326000 0.395925 0.842056 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Al",
"H"
],
"chemical_system": "Al-Ca-H",
"density": 1.788304915325797,
"density_atomic": 0.10455861801471869,
"volume": 267.79236883236587,
"volume_molar": 5.759583355579801,
"formula_full": "Ca4 Al4 H20",
"formula_reduced": "CaAlH5",
"formula_anonymous": "ABC5",
"energy_above_hull": 2.245611888571429,
"spacegroup": 19
},
{
"id": "jvasp-36090",
"created_at": "2022-09-04T14:37:30.185195Z",
"updated_at": "2022-09-04T14:37:30.185219Z",
"structure_string": "Ce2 Ga8 Co18\n1.0\n-3.966249 3.966249 5.847845\n3.966249 -3.966249 5.847845\n3.966249 3.966249 -5.847845\nCe Ga Co\n2 8 18\ndirect\n0.750001 0.750001 0.000000 Ce\n0.250000 0.250000 0.000000 Ce\n0.304912 0.445982 0.500000 Ga\n0.554018 0.054018 0.858931 Ga\n0.195090 0.695090 0.141070 Ga\n0.945982 0.804912 0.500000 Ga\n0.695090 0.554020 0.500000 Ga\n0.445981 0.945982 0.141070 Ga\n0.804913 0.304912 0.858931 Ga\n0.054018 0.195088 0.500000 Ga\n0.000000 0.499999 0.499999 Co\n0.939742 0.439743 0.730152 Co\n0.709591 0.209590 0.269849 Co\n0.439743 0.709591 0.500002 Co\n0.209590 0.939742 0.499999 Co\n0.060259 0.560260 0.269849 Co\n0.290412 0.790411 0.730152 Co\n0.499999 0.000000 0.499999 Co\n0.698097 0.438417 0.136515 Co\n0.938418 0.198098 0.136517 Co\n0.561583 0.698097 0.259679 Co\n0.438419 0.301902 0.740322 Co\n0.560260 0.290412 0.500002 Co\n0.301902 0.561582 0.863484 Co\n0.801901 0.938418 0.740322 Co\n0.198097 0.061583 0.259679 Co\n0.061583 0.801902 0.863485 Co\n0.790411 0.060259 0.499999 Co\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Co"
],
"chemical_system": "Ce-Co-Ga",
"density": 8.56871335930858,
"density_atomic": 0.07609256708896471,
"volume": 367.97286609168276,
"volume_molar": 7.914229983802661,
"formula_full": "Ce2 Ga8 Co18",
"formula_reduced": "CeGa4Co9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.631125207142857,
"spacegroup": 140
}
]
}