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{
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{
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"id": "mp-21926",
"created_at": "2022-09-04T14:41:34.108195Z",
"structure_string": "Sr8 Fe16 O32\n1.0\n11.030961 0.000000 0.000000\n0.000000 8.246906 0.000000\n0.000000 7.912649 9.342483\nSr Fe O\n8 16 32\ndirect\n0.390192 0.721074 0.273207 Sr\n0.890192 0.278926 0.226793 Sr\n0.609808 0.278926 0.726793 Sr\n0.109808 0.721074 0.773207 Sr\n0.846562 0.702937 0.298431 Sr\n0.346562 0.297063 0.201569 Sr\n0.153438 0.297063 0.701569 Sr\n0.653438 0.702937 0.798431 Sr\n0.612079 0.663319 0.094380 Fe\n0.112079 0.336681 0.405620 Fe\n0.387921 0.336681 0.905620 Fe\n0.887921 0.663319 0.594380 Fe\n0.387104 0.757970 0.568892 Fe\n0.887104 0.242030 0.931108 Fe\n0.612896 0.242030 0.431108 Fe\n0.112896 0.757970 0.068892 Fe\n0.636047 0.103482 0.092313 Fe\n0.136047 0.896518 0.407687 Fe\n0.363953 0.896518 0.907687 Fe\n0.863953 0.103482 0.592313 Fe\n0.639120 0.844946 0.432218 Fe\n0.139120 0.155054 0.067782 Fe\n0.360880 0.155054 0.567782 Fe\n0.860880 0.844946 0.932218 Fe\n0.480210 0.746513 0.442489 O\n0.980210 0.253487 0.057511 O\n0.519790 0.253487 0.557511 O\n0.019790 0.746513 0.942489 O\n0.523786 0.799838 0.920499 O\n0.023786 0.200162 0.579501 O\n0.476214 0.200162 0.079501 O\n0.976214 0.799838 0.420499 O\n0.216576 0.680298 0.587888 O\n0.716576 0.319702 0.912112 O\n0.783424 0.319702 0.412112 O\n0.283424 0.680298 0.087888 O\n0.759092 0.597203 0.046391 O\n0.259092 0.402797 0.453609 O\n0.240908 0.402797 0.953609 O\n0.740908 0.597203 0.546391 O\n0.530383 0.417008 0.252004 O\n0.030383 0.582992 0.247996 O\n0.469617 0.582992 0.747996 O\n0.969617 0.417008 0.752004 O\n0.724064 0.034138 0.252831 O\n0.224064 0.965862 0.247169 O\n0.275936 0.965862 0.747169 O\n0.775936 0.034138 0.752831 O\n0.864248 0.949073 0.030520 O\n0.364248 0.050927 0.469480 O\n0.135752 0.050927 0.969480 O\n0.635752 0.949073 0.530520 O\n0.889465 0.824178 0.655982 O\n0.389465 0.175822 0.844018 O\n0.110535 0.175822 0.344018 O\n0.610535 0.824178 0.155982 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 4.115624740182445,
"density_atomic": 0.06589027455530172,
"volume": 849.8978093193282,
"volume_molar": 9.139650427386846,
"formula_full": "Sr8 Fe16 O32",
"formula_reduced": "Sr(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -427.68570805,
"energy_per_atom": -7.637244786607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.60570805,
"band_gap": 1.6125,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.856000Z",
"spacegroup": 14
},
{
"id": "mp-557020",
"created_at": "2022-09-04T14:44:14.408360Z",
"structure_string": "Sr3 Fe2 Cu2 Se2 O5\n1.0\n3.968352 -0.000025 -0.567934\n-0.081753 3.967340 -0.569467\n-0.116153 3.926789 13.299943\nSr Fe Cu Se O\n3 2 2 2 5\ndirect\n0.500006 0.499996 0.000007 Sr\n0.362651 0.637350 0.725099 Sr\n0.637360 0.362642 0.274913 Sr\n0.070106 0.929897 0.140161 Fe\n0.929895 0.070106 0.859838 Fe\n0.747697 0.747706 0.499990 Cu\n0.252245 0.252336 0.499937 Cu\n0.807435 0.192559 0.612629 Se\n0.192564 0.807441 0.387370 Se\n0.000006 0.999995 0.000008 O\n0.579540 0.920480 0.158895 O\n0.920494 0.579524 0.841129 O\n0.079523 0.420461 0.158895 O\n0.420478 0.079506 0.841129 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-Fe-O-Se-Sr",
"density": 5.628526127946054,
"density_atomic": 0.06416538406774792,
"volume": 218.1861794081734,
"volume_molar": 9.385342030590241,
"formula_full": "Sr3 Fe2 Cu2 Se2 O5",
"formula_reduced": "Sr3Fe2Cu2Se2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy": -88.91597909000001,
"energy_per_atom": -6.351141363571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.02497909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.409000Z",
"spacegroup": 139
}
]
}