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{
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{
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{
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{
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"id": "mp-1100881",
"created_at": "2022-09-04T14:48:06.101625Z",
"structure_string": "Y2 Ta6 O18\n1.0\n8.270696 0.125376 8.496987\n5.449937 4.035813 5.676229\n-2.892593 -0.032023 8.379491\nY Ta O\n2 6 18\ndirect\n0.315179 0.047039 0.007424 Y\n0.684821 0.952961 0.992576 Y\n0.074117 0.520904 0.256744 Ta\n0.249140 0.516291 0.736287 Ta\n0.417303 0.500037 0.248053 Ta\n0.750860 0.483709 0.263713 Ta\n0.582697 0.499963 0.751947 Ta\n0.925883 0.479096 0.743256 Ta\n0.096801 0.005008 0.233033 O\n0.171914 0.484647 0.999612 O\n0.000000 0.500000 0.500000 O\n0.431024 0.001548 0.209370 O\n0.072965 0.494463 0.790630 O\n0.265549 0.485262 0.234661 O\n0.500000 0.500000 0.000000 O\n0.336747 0.491955 0.497804 O\n0.748980 0.001830 0.234661 O\n0.431643 0.466548 0.766967 O\n0.568357 0.533452 0.233033 O\n0.251020 0.998170 0.765339 O\n0.828086 0.515353 0.000388 O\n0.663253 0.508045 0.502196 O\n0.734451 0.514738 0.765339 O\n0.927035 0.505537 0.209370 O\n0.568976 0.998452 0.790630 O\n0.903199 0.994992 0.766967 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Y",
"Ta",
"O"
],
"chemical_system": "O-Ta-Y",
"density": 6.941815568960043,
"density_atomic": 0.07005656678723614,
"volume": 371.1286634836498,
"volume_molar": 8.596111736804659,
"formula_full": "Y2 Ta6 O18",
"formula_reduced": "YTa3O9",
"formula_anonymous": "AB3C9",
"energy": -263.15458762,
"energy_per_atom": -10.121330293076921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.78858762,
"band_gap": 2.3248,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.110000Z",
"spacegroup": 12
}
]
}