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{
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{
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"created_at": "2022-09-04T14:42:58.232125Z",
"structure_string": "Ca12 B24 O48\n1.0\n6.446804 0.000000 0.000000\n0.000000 11.431889 0.000000\n0.000000 0.000000 11.466158\nCa B O\n12 24 48\ndirect\n0.449271 0.001392 0.572438 Ca\n0.112697 0.279198 0.253400 Ca\n0.612697 0.779198 0.246600 Ca\n0.841092 0.234684 0.532534 Ca\n0.550729 0.501392 0.427562 Ca\n0.158908 0.734684 0.467466 Ca\n0.887303 0.779198 0.746600 Ca\n0.050729 0.001392 0.072438 Ca\n0.387303 0.279198 0.753400 Ca\n0.949271 0.501392 0.927562 Ca\n0.658908 0.234684 0.032534 Ca\n0.341092 0.734684 0.967466 Ca\n0.746934 0.039361 0.859708 B\n0.881163 0.240096 0.787479 B\n0.381163 0.740096 0.712521 B\n0.920382 0.551046 0.249271 B\n0.753066 0.039361 0.359708 B\n0.246934 0.539361 0.640292 B\n0.123329 0.247570 0.974985 B\n0.420382 0.051046 0.250729 B\n0.118837 0.740096 0.212521 B\n0.018083 0.479869 0.466074 B\n0.518083 0.979869 0.033926 B\n0.981917 0.979869 0.533926 B\n0.399729 0.944074 0.822069 B\n0.376671 0.247570 0.474985 B\n0.100271 0.944074 0.322069 B\n0.253066 0.539361 0.140292 B\n0.079618 0.051046 0.750729 B\n0.579618 0.551046 0.749271 B\n0.600271 0.444074 0.177931 B\n0.899729 0.444074 0.677931 B\n0.876671 0.747570 0.025015 B\n0.623329 0.747570 0.525015 B\n0.481917 0.479869 0.966074 B\n0.618837 0.240096 0.287479 B\n0.171541 0.255797 0.453743 O\n0.328459 0.255797 0.953743 O\n0.671541 0.755797 0.046257 O\n0.531044 0.700109 0.427887 O\n0.798658 0.332722 0.712483 O\n0.533214 0.011489 0.354367 O\n0.521888 0.298504 0.393395 O\n0.123564 0.450049 0.701034 O\n0.201342 0.832722 0.287517 O\n0.968956 0.700109 0.927887 O\n0.468579 0.172772 0.218045 O\n0.021888 0.798504 0.106605 O\n0.031421 0.172772 0.718045 O\n0.966786 0.011489 0.854367 O\n0.978112 0.298504 0.893395 O\n0.303555 0.044001 0.765457 O\n0.696445 0.544001 0.234543 O\n0.698955 0.030350 0.993595 O\n0.968579 0.672772 0.281955 O\n0.198955 0.530350 0.506405 O\n0.623564 0.950049 0.798966 O\n0.022154 0.968194 0.650055 O\n0.293988 0.663771 0.173367 O\n0.206012 0.663771 0.673367 O\n0.876436 0.950049 0.298966 O\n0.031044 0.200109 0.072113 O\n0.478112 0.798504 0.606605 O\n0.477846 0.968194 0.150055 O\n0.522154 0.468194 0.849945 O\n0.468956 0.200109 0.572113 O\n0.863855 0.446459 0.543572 O\n0.376436 0.450049 0.201034 O\n0.033214 0.511489 0.145633 O\n0.301045 0.530350 0.006405 O\n0.298658 0.832722 0.787517 O\n0.793988 0.163771 0.326633 O\n0.977846 0.468194 0.349945 O\n0.636145 0.446459 0.043572 O\n0.466786 0.511489 0.645633 O\n0.196445 0.044001 0.265457 O\n0.701342 0.332722 0.212483 O\n0.803555 0.544001 0.734543 O\n0.531421 0.672772 0.781955 O\n0.136145 0.946459 0.456428 O\n0.801045 0.030350 0.493595 O\n0.828459 0.755797 0.546257 O\n0.706012 0.163771 0.826633 O\n0.363855 0.946459 0.956428 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.9639914158908094,
"density_atomic": 0.09940286423023359,
"volume": 845.0460723691222,
"volume_molar": 6.058317138680953,
"formula_full": "Ca12 B24 O48",
"formula_reduced": "Ca(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -683.25829428,
"energy_per_atom": -8.134027312857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -650.28229428,
"band_gap": 5.456799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.278000Z",
"spacegroup": 33
}
]
}