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{
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"structure_string": "Ba2 Tl2 Co3 O10\n1.0\n3.695482 0.000000 0.000000\n-0.000106 3.696982 0.000000\n-1.619415 -1.205049 19.714896\nBa Tl Co O\n2 2 3 10\ndirect\n0.107062 0.167516 0.282182 Ba\n0.802735 0.824038 0.716847 Ba\n0.678391 0.724839 0.437982 Tl\n0.234174 0.268667 0.561015 Tl\n0.351612 0.363668 0.832547 Co\n0.552377 0.628620 0.168893 Co\n0.407048 0.524840 0.000334 Co\n0.344554 0.856664 0.817551 O\n0.283808 0.306109 0.664803 O\n0.845325 0.358409 0.818974 O\n0.760795 0.762222 0.545152 O\n0.909018 0.528632 0.004363 O\n0.061277 0.634288 0.186563 O\n0.634255 0.686307 0.334317 O\n0.554639 0.130150 0.173901 O\n0.220167 0.230224 0.453632 O\n0.403227 0.023512 0.993996 O\n",
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{
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"structure_string": "Ba2 Tl2 Bi4 O12\n1.0\n3.990118 0.003057 -0.366806\n-0.030779 3.992322 -0.367261\n0.197569 0.196659 23.966997\nBa Tl Bi O\n2 2 4 12\ndirect\n0.164927 0.164979 0.330319 Ba\n0.835101 0.835108 0.669805 Ba\n0.726251 0.726641 0.452290 Tl\n0.274027 0.274081 0.547645 Tl\n0.533306 0.533324 0.067062 Bi\n0.393666 0.393774 0.787772 Bi\n0.606152 0.606230 0.212041 Bi\n0.466869 0.466875 0.933297 Bi\n0.373495 0.873472 0.747026 O\n0.547065 0.047050 0.094690 O\n0.230713 0.229989 0.461291 O\n0.953066 0.453005 0.905497 O\n0.769003 0.768854 0.538343 O\n0.126430 0.626455 0.252835 O\n0.626322 0.126491 0.252747 O\n0.315994 0.316080 0.631802 O\n0.873408 0.373520 0.746996 O\n0.047377 0.547484 0.095419 O\n0.452863 0.952921 0.905228 O\n0.683962 0.683667 0.367894 O\n",
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"id": "mp-1045996",
"created_at": "2022-09-04T14:42:15.591536Z",
"structure_string": "Ba2 Tl1 Sb2 O7\n1.0\n3.952815 0.000000 0.000000\n0.000000 3.952815 0.000000\n0.000000 0.000000 13.492168\nBa Tl Sb O\n2 1 2 7\ndirect\n0.500000 0.500000 0.692694 Ba\n0.500000 0.500000 0.307306 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.888523 Sb\n0.000000 0.000000 0.111477 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.851238 O\n0.500000 0.000000 0.851238 O\n0.000000 0.500000 0.148762 O\n0.500000 0.000000 0.148762 O\n0.000000 0.000000 0.656353 O\n0.000000 0.000000 0.343647 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tl",
"density": 6.573676894089804,
"density_atomic": 0.056922835822883946,
"volume": 210.811703713043,
"volume_molar": 10.579481280127995,
"formula_full": "Ba2 Tl1 Sb2 O7",
"formula_reduced": "Ba2TlSb2O7",
"formula_anonymous": "AB2C2D7",
"energy": -72.66895194,
"energy_per_atom": -6.055745995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.85995194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0118475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.969000Z",
"spacegroup": 123
}
]
}