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"structure_string": "Ba1 Sr1 Hf1 Zr1 O6\n1.0\n0.000000 -4.201517 -4.201517\n4.201517 0.000000 -4.201517\n4.201517 -4.201517 0.000000\nBa Sr Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751836 0.248164 0.248164 O\n0.248164 0.751836 0.751836 O\n0.751836 0.248164 0.751836 O\n0.248164 0.751836 0.248164 O\n0.751836 0.751836 0.248164 O\n0.248164 0.248164 0.751836 O\n",
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"elements": [
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],
"chemical_system": "Ba-Hf-O-Sr-Zr",
"density": 6.612053757627126,
"density_atomic": 0.06741423785578234,
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"volume_molar": 8.93303989119186,
"formula_full": "Ba1 Sr1 Hf1 Zr1 O6",
"formula_reduced": "BaSrHfZrO6",
"formula_anonymous": "ABCDE6",
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"energy_uncorrected": -84.6816971,
"band_gap": 3.3278,
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"updated_at": "2021-11-28T01:36:39.906000Z",
"spacegroup": 216
},
{
"id": "mp-1228378",
"created_at": "2022-09-04T14:45:07.605466Z",
"structure_string": "Ba6 Hf2 Ta8 O30\n1.0\n0.004299 0.000000 4.026849\n12.832047 0.000000 0.013497\n0.000000 12.829281 0.000000\nBa Hf Ta O\n6 2 8 30\ndirect\n0.622577 0.827805 0.325641 Ba\n0.621258 0.169017 0.672781 Ba\n0.621258 0.669017 0.827219 Ba\n0.622577 0.327805 0.174359 Ba\n0.617033 0.496495 0.498956 Ba\n0.617033 0.996495 0.001044 Ba\n0.121296 0.282260 0.420723 Hf\n0.121296 0.782260 0.079277 Hf\n0.111275 0.711390 0.574569 Ta\n0.111275 0.211390 0.925431 Ta\n0.112367 0.421527 0.711350 Ta\n0.111260 0.574492 0.286761 Ta\n0.112367 0.921527 0.788650 Ta\n0.111260 0.074492 0.213239 Ta\n0.143690 0.000376 0.502175 Ta\n0.143690 0.500376 0.997825 Ta\n0.116592 0.499610 0.154900 O\n0.119333 0.502164 0.844495 O\n0.119333 0.002164 0.655505 O\n0.116592 0.999610 0.345100 O\n0.114562 0.152577 0.513160 O\n0.116082 0.843388 0.497609 O\n0.114562 0.652577 0.986840 O\n0.116082 0.343388 0.002391 O\n0.618692 0.997102 0.498253 O\n0.618692 0.497102 0.001747 O\n0.621526 0.300929 0.412240 O\n0.620801 0.703724 0.582678 O\n0.620801 0.203724 0.917322 O\n0.621526 0.800929 0.087760 O\n0.621684 0.421070 0.707774 O\n0.619725 0.582715 0.296353 O\n0.621684 0.921070 0.792226 O\n0.619725 0.082715 0.203647 O\n0.121709 0.440337 0.358986 O\n0.122889 0.568083 0.645426 O\n0.122889 0.068083 0.854574 O\n0.121709 0.940337 0.141014 O\n0.124172 0.360136 0.571825 O\n0.121473 0.642277 0.437156 O\n0.124172 0.860136 0.928175 O\n0.121473 0.142277 0.062844 O\n0.121766 0.719945 0.228611 O\n0.123237 0.282581 0.782548 O\n0.123237 0.782581 0.717452 O\n0.121766 0.219945 0.271389 O\n",
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],
"chemical_system": "Ba-Hf-O-Ta",
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"density_atomic": 0.06938965296990451,
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"volume_molar": 8.678730188507942,
"formula_full": "Ba6 Hf2 Ta8 O30",
"formula_reduced": "Ba3HfTa4O15",
"formula_anonymous": "AB3C4D15",
"energy": -437.04830983,
"energy_per_atom": -9.501050213695653,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:50.541000Z",
"spacegroup": 7
}
]
}