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"structure_string": "Al10 B2 O18\n1.0\n2.863952 -7.559665 0.000000\n2.863952 7.559665 0.000000\n0.000000 0.000000 7.761060\nAl B O\n10 2 18\ndirect\n0.135900 0.367489 0.332610 Al\n0.702944 0.297056 0.166747 Al\n0.443859 0.556140 0.016933 Al\n0.556140 0.443859 0.516932 Al\n0.255271 0.744728 0.018861 Al\n0.297056 0.702944 0.666747 Al\n0.632510 0.864100 0.332610 Al\n0.367489 0.135900 0.832610 Al\n0.864100 0.632510 0.832610 Al\n0.744728 0.255271 0.518861 Al\n0.984475 0.015525 0.054529 B\n0.015525 0.984475 0.554529 B\n0.046033 0.953967 0.925964 O\n0.837810 0.742262 0.618841 O\n0.162189 0.257738 0.118841 O\n0.191007 0.808993 0.768259 O\n0.808993 0.191007 0.268259 O\n0.351855 0.648144 0.870943 O\n0.648144 0.351855 0.370943 O\n0.953967 0.046033 0.425964 O\n0.067189 0.446675 0.533364 O\n0.545456 0.454543 0.904878 O\n0.553325 0.932810 0.533364 O\n0.446675 0.067189 0.033364 O\n0.932810 0.553325 0.033364 O\n0.257738 0.162189 0.618841 O\n0.330428 0.669572 0.201956 O\n0.669572 0.330428 0.701956 O\n0.454543 0.545456 0.404878 O\n0.742262 0.837810 0.118841 O\n",
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{
"id": "jvasp-63494",
"created_at": "2022-09-04T14:35:46.982480Z",
"updated_at": "2022-09-04T14:35:46.982505Z",
"structure_string": "Al10 B2 O18\n1.0\n2.864002 -7.559458 0.000000\n2.864002 7.559458 0.000000\n0.000000 0.000000 7.761044\nAl B O\n10 2 18\ndirect\n0.367484 0.135893 0.667624 Al\n0.297062 0.702937 0.833509 Al\n0.556137 0.443863 0.983273 Al\n0.443863 0.556137 0.483273 Al\n0.744716 0.255283 0.981414 Al\n0.702937 0.297062 0.333510 Al\n0.864107 0.632516 0.667624 Al\n0.135893 0.367484 0.167624 Al\n0.632516 0.864107 0.167624 Al\n0.255283 0.744716 0.481414 Al\n0.015512 0.984487 0.945671 B\n0.984487 0.015512 0.445671 B\n0.953956 0.046043 0.074244 O\n0.742281 0.837800 0.381356 O\n0.257719 0.162199 0.881356 O\n0.808987 0.191013 0.231977 O\n0.191013 0.808987 0.731977 O\n0.648126 0.351874 0.129323 O\n0.351874 0.648126 0.629322 O\n0.046043 0.953956 0.574243 O\n0.446695 0.067176 0.466897 O\n0.454527 0.545472 0.095309 O\n0.932824 0.553304 0.466897 O\n0.067176 0.446695 0.966896 O\n0.553304 0.932824 0.966896 O\n0.162199 0.257719 0.381356 O\n0.669552 0.330447 0.798323 O\n0.330447 0.669552 0.298323 O\n0.545472 0.454527 0.595309 O\n0.837800 0.742281 0.881356 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.8630794448369103,
"density_atomic": 0.08927032956248723,
"volume": 336.0579057681273,
"volume_molar": 6.745960040154928,
"formula_full": "Al10 B2 O18",
"formula_reduced": "Al5BO9",
"formula_anonymous": "AB5C9",
"energy_above_hull": 2.653696538888889,
"spacegroup": 36
}
]
}