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"id": "mp-28457",
"created_at": "2022-09-04T14:44:13.301634Z",
"structure_string": "Ba2 Ta15 O32\n1.0\n12.222511 -3.932857 0.000000\n12.222511 3.932857 0.000000\n10.957029 0.000000 6.693329\nBa Ta O\n2 15 32\ndirect\n0.360233 0.360233 0.360233 Ba\n0.639767 0.639767 0.639767 Ba\n0.555283 0.317137 0.724554 Ta\n0.275446 0.444717 0.682863 Ta\n0.682863 0.275446 0.444717 Ta\n0.444717 0.682863 0.275446 Ta\n0.861320 0.861320 0.861320 Ta\n0.138680 0.138680 0.138680 Ta\n0.926794 0.805156 0.471285 Ta\n0.471285 0.926794 0.805156 Ta\n0.805156 0.471285 0.926794 Ta\n0.073206 0.194844 0.528715 Ta\n0.528715 0.073206 0.194844 Ta\n0.194844 0.528715 0.073206 Ta\n0.000000 0.000000 0.000000 Ta\n0.317137 0.724554 0.555283 Ta\n0.724554 0.555283 0.317137 Ta\n0.960095 0.181334 0.763284 O\n0.763284 0.960095 0.181334 O\n0.181334 0.763284 0.960095 O\n0.039905 0.818666 0.236716 O\n0.236716 0.039905 0.818666 O\n0.818666 0.236716 0.039905 O\n0.467670 0.352291 0.058458 O\n0.058458 0.467670 0.352291 O\n0.352291 0.058458 0.467670 O\n0.532330 0.647709 0.941542 O\n0.941542 0.532330 0.647709 O\n0.647709 0.941542 0.532330 O\n0.071535 0.956708 0.658722 O\n0.658722 0.071535 0.956708 O\n0.956708 0.658722 0.071535 O\n0.928465 0.043292 0.341278 O\n0.341278 0.928465 0.043292 O\n0.538814 0.803097 0.362981 O\n0.803097 0.362981 0.538814 O\n0.362981 0.538814 0.803097 O\n0.461186 0.196903 0.637019 O\n0.196903 0.637019 0.461186 O\n0.637019 0.461186 0.196903 O\n0.760011 0.071808 0.667526 O\n0.071808 0.667526 0.760011 O\n0.667526 0.760011 0.071808 O\n0.239989 0.928192 0.332474 O\n0.928192 0.332474 0.239989 O\n0.332474 0.239989 0.928192 O\n0.237778 0.237778 0.237778 O\n0.762222 0.762222 0.762222 O\n0.043292 0.341278 0.928465 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 9.034044220412207,
"density_atomic": 0.0761474421052012,
"volume": 643.4884566746739,
"volume_molar": 7.908526660265404,
"formula_full": "Ba2 Ta15 O32",
"formula_reduced": "Ba2Ta15O32",
"formula_anonymous": "A2B15C32",
"energy": -497.35070813,
"energy_per_atom": -10.150014451632654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.36670813,
"band_gap": 1.0410000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3858541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.270000Z",
"spacegroup": 148
}
]
}