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"id": "mp-1228578",
"created_at": "2022-09-04T14:47:20.409795Z",
"structure_string": "Ba2 Ta15 O32\n1.0\n7.864923 0.000000 0.000000\n3.929236 6.814224 0.000000\n3.929967 2.266441 11.983639\nBa Ta O\n2 15 32\ndirect\n0.850649 0.874296 0.418065 Ba\n0.142534 0.149708 0.581935 Ba\n0.425600 0.306079 0.296903 Ta\n0.970628 0.427464 0.297651 Ta\n0.304464 0.970779 0.297963 Ta\n0.573285 0.695192 0.702518 Ta\n0.028586 0.575027 0.702368 Ta\n0.695965 0.029596 0.702591 Ta\n0.499751 0.500578 0.499998 Ta\n0.944472 0.183064 0.097239 Ta\n0.775244 0.944405 0.097295 Ta\n0.182836 0.775502 0.097307 Ta\n0.055755 0.817025 0.902735 Ta\n0.224790 0.055584 0.902717 Ta\n0.817111 0.224749 0.902711 Ta\n0.638780 0.638739 0.084170 Ta\n0.361500 0.361241 0.915830 Ta\n0.571824 0.166555 0.000638 O\n0.260989 0.571856 0.000583 O\n0.166558 0.261052 0.000611 O\n0.428192 0.833354 0.999439 O\n0.738969 0.428177 0.999413 O\n0.833525 0.738994 0.999316 O\n0.542923 0.316125 0.404705 O\n0.735185 0.542976 0.404742 O\n0.317229 0.735160 0.404627 O\n0.457283 0.682805 0.595280 O\n0.264248 0.456469 0.595428 O\n0.682872 0.264530 0.595217 O\n0.440823 0.032098 0.379436 O\n0.148081 0.440811 0.379481 O\n0.031597 0.148484 0.379318 O\n0.559054 0.968634 0.620597 O\n0.851885 0.559427 0.620645 O\n0.967999 0.852230 0.620509 O\n0.697328 0.136457 0.205759 O\n0.960508 0.697386 0.205626 O\n0.136329 0.960760 0.205716 O\n0.302823 0.863643 0.794326 O\n0.039482 0.302763 0.794174 O\n0.863534 0.039588 0.794398 O\n0.841240 0.428012 0.187722 O\n0.542925 0.841234 0.187746 O\n0.428086 0.543444 0.187544 O\n0.158886 0.571948 0.812366 O\n0.456925 0.158808 0.812326 O\n0.571924 0.456886 0.812293 O\n0.262247 0.262303 0.213400 O\n0.737577 0.738007 0.786593 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 9.05155874020608,
"density_atomic": 0.0762950709909433,
"volume": 642.2433240256976,
"volume_molar": 7.893223876434777,
"formula_full": "Ba2 Ta15 O32",
"formula_reduced": "Ba2Ta15O32",
"formula_anonymous": "A2B15C32",
"energy": -497.3310208099999,
"energy_per_atom": -10.149612669591836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.34702081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.135000Z",
"spacegroup": 1
}
]
}