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"id": "mp-1359041",
"created_at": "2022-09-04T14:48:06.472730Z",
"structure_string": "Ca4 Ti4 As4 O20\n1.0\n7.982536 0.000000 0.000000\n0.000000 5.974289 0.000000\n0.000000 0.257788 9.251182\nCa Ti As O\n4 4 4 20\ndirect\n0.059135 0.486775 0.941987 Ca\n0.409296 0.000168 0.381682 Ca\n0.559135 0.513225 0.058013 Ca\n0.909296 0.999832 0.618318 Ca\n0.009594 0.791919 0.267888 Ti\n0.502904 0.729402 0.725945 Ti\n0.509594 0.208081 0.732112 Ti\n0.002904 0.270598 0.274055 Ti\n0.320925 0.959760 0.018759 As\n0.149764 0.522356 0.571566 As\n0.820925 0.040240 0.981241 As\n0.649764 0.477644 0.428434 As\n0.158016 0.040365 0.241684 O\n0.348352 0.475967 0.645043 O\n0.658016 0.959635 0.758316 O\n0.848352 0.524033 0.354957 O\n0.473520 0.873225 0.147725 O\n0.016758 0.614608 0.700985 O\n0.973520 0.126775 0.852275 O\n0.516758 0.385392 0.299015 O\n0.431632 0.205302 0.929631 O\n0.090641 0.274512 0.494098 O\n0.931632 0.794698 0.070369 O\n0.590641 0.725488 0.505902 O\n0.363642 0.718882 0.898057 O\n0.166252 0.739646 0.446614 O\n0.863642 0.281118 0.101943 O\n0.666252 0.260354 0.553386 O\n0.128391 0.502096 0.200592 O\n0.370333 0.009106 0.648865 O\n0.628391 0.497904 0.799408 O\n0.870333 0.990894 0.351135 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"As",
"O"
],
"chemical_system": "As-Ca-O-Ti",
"density": 3.656345096763575,
"density_atomic": 0.07253132984096546,
"volume": 441.18865695919595,
"volume_molar": 8.302813106011348,
"formula_full": "Ca4 Ti4 As4 O20",
"formula_reduced": "CaTiAsO5",
"formula_anonymous": "ABCD5",
"energy": -247.52058889,
"energy_per_atom": -7.7350184028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.78058889,
"band_gap": 1.7906,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.692000Z",
"spacegroup": 4
}
]
}