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{
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"structure_string": "Si4 Sb2 O12\n1.0\n4.649816 5.010370 0.000000\n-4.649816 5.010370 0.000000\n0.000000 1.891436 5.155779\nSi Sb O\n4 2 12\ndirect\n0.777819 0.618416 0.259911 Si\n0.381584 0.222181 0.240089 Si\n0.618416 0.777819 0.759911 Si\n0.222181 0.381584 0.740089 Si\n0.879238 0.120762 0.250000 Sb\n0.120762 0.879238 0.750000 Sb\n0.657831 0.633447 0.031363 O\n0.366553 0.342169 0.468637 O\n0.342169 0.366553 0.968637 O\n0.633447 0.657831 0.531363 O\n0.886091 0.397601 0.317178 O\n0.602399 0.113909 0.182822 O\n0.113909 0.602399 0.682822 O\n0.397601 0.886091 0.817178 O\n0.807675 0.947083 0.646599 O\n0.052917 0.192325 0.853401 O\n0.947083 0.807675 0.146599 O\n0.192325 0.052917 0.353401 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:58.504966Z",
"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.229785 0.249895 1.229291\n2.070286 7.825348 3.475173\n1.502576 2.549881 10.446065\nLi Zn Sb O\n1 1 4 8\ndirect\n0.587024 0.532745 0.487161 Li\n0.210862 0.093123 0.177834 Zn\n0.452834 0.226486 0.512775 Sb\n0.138713 0.743500 0.147513 Sb\n0.898891 0.382281 0.857477 Sb\n0.413976 0.831443 0.555505 Sb\n0.789973 0.689903 0.716206 O\n0.588493 0.385352 0.714373 O\n0.440635 0.745851 0.273888 O\n0.110547 0.438663 0.344232 O\n0.071968 0.014965 0.638081 O\n0.894068 0.044971 0.090830 O\n0.850832 0.063525 0.400476 O\n0.179348 0.381163 0.992439 O\n",
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"formula_full": "Li1 Zn1 Sb4 O8",
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{
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{
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"structure_string": "Ba1 Sr3 Co2 Cu4 S4 O4\n1.0\n3.941668 0.000000 0.000000\n0.000000 3.941668 0.000000\n0.000000 0.000000 18.955033\nBa Sr Co Cu S O\n1 3 2 4 4 4\ndirect\n0.500000 0.500000 0.096695 Ba\n0.000000 0.000000 0.593835 Sr\n0.000000 0.000000 0.407895 Sr\n0.500000 0.500000 0.903646 Sr\n0.000000 0.000000 0.993509 Co\n0.500000 0.500000 0.500401 Co\n0.500000 0.000000 0.254028 Cu\n0.000000 0.500000 0.750119 Cu\n0.000000 0.500000 0.254028 Cu\n0.500000 0.000000 0.750119 Cu\n0.500000 0.500000 0.328281 S\n0.000000 0.000000 0.823972 S\n0.000000 0.000000 0.181806 S\n0.500000 0.500000 0.674527 S\n0.000000 0.500000 0.993141 O\n0.500000 0.000000 0.500430 O\n0.500000 0.000000 0.993141 O\n0.000000 0.500000 0.500430 O\n",
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{
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"formula_anonymous": "ABC2D4",
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"energy_per_atom": -10.0772303825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.61784306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.992000Z",
"spacegroup": 160
}
]
}