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"structure_string": "Ba3 Y2 Cu2 Pt1 O10\n1.0\n5.855283 0.000000 0.000000\n-2.927642 6.059377 -1.707238\n0.000000 -0.009960 7.460535\nBa Y Cu Pt O\n3 2 2 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.847187 0.694374 0.460705 Ba\n0.152813 0.305626 0.539294 Ba\n0.311263 0.622526 0.126236 Y\n0.688737 0.377474 0.873763 Y\n0.410588 0.821174 0.800262 Cu\n0.589412 0.178826 0.199738 Cu\n0.500000 -0.000000 0.500000 Pt\n0.297209 0.036771 0.718715 O\n0.666844 0.333687 0.550170 O\n0.702791 0.963229 0.281284 O\n0.087209 0.632441 0.873014 O\n0.454768 0.367560 0.126985 O\n0.912791 0.367560 0.126985 O\n0.545232 0.632441 0.873014 O\n0.333156 0.666314 0.449829 O\n0.739561 0.036771 0.718715 O\n0.260439 0.963229 0.281284 O\n",
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"created_at": "2022-09-04T14:36:04.172095Z",
"updated_at": "2022-09-04T14:36:04.172121Z",
"structure_string": "Ba3 Zn2 As4\n1.0\n0.000000 4.510935 -0.000000\n0.033209 -0.000000 7.269698\n7.810163 -2.255468 -3.309590\nBa Zn As\n3 2 4\ndirect\n0.855537 0.415206 0.711076 Ba\n0.144461 0.584795 0.288924 Ba\n0.000000 0.000000 0.000000 Ba\n0.669917 0.963701 0.339836 Zn\n0.330081 0.036299 0.660163 Zn\n0.793622 0.832216 0.587246 As\n0.206376 0.167784 0.412754 As\n0.509783 0.680948 0.019565 As\n0.490216 0.319053 0.980434 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"As"
],
"chemical_system": "As-Ba-Zn",
"density": 5.451657494968196,
"density_atomic": 0.03507192402291807,
"volume": 256.6155194143004,
"volume_molar": 17.17083087903811,
"formula_full": "Ba3 Zn2 As4",
"formula_reduced": "Ba3(ZnAs2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 0.6056339677777776,
"spacegroup": 12
}
]
}