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"formula_full": "Na4 Sr4 La4 W4 O24",
"formula_reduced": "NaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -317.23420741,
"energy_per_atom": -7.93085518525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.99420741,
"band_gap": 3.0666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.182000Z",
"spacegroup": 48
},
{
"id": "mp-1273218",
"created_at": "2022-09-04T14:43:09.148915Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n4.895595 -0.017721 2.733275\n-3.385351 4.709247 5.712390\n-1.627309 -4.648364 2.873735\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.491733 0.244511 0.001161 Sr\n0.991743 0.744506 0.501144 Sr\n0.492278 0.743784 0.001208 La\n0.992284 0.243787 0.501188 La\n0.495882 0.995365 0.500258 Mn\n0.995915 0.495353 0.000103 Mn\n0.497938 0.497897 0.500560 Ru\n0.997917 0.997860 0.000563 Ru\n0.706335 0.546919 0.777831 O\n0.206340 0.046927 0.277840 O\n0.790224 0.462600 0.307276 O\n0.290195 0.962601 0.807317 O\n0.004861 0.241220 0.916471 O\n0.504861 0.741207 0.416463 O\n0.994782 0.760170 0.063756 O\n0.494804 0.260227 0.563732 O\n0.228761 0.536025 0.711328 O\n0.728739 0.036032 0.211360 O\n0.297191 0.471499 0.220205 O\n0.797220 0.971505 0.720238 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.107814788364617,
"density_atomic": 0.07686482966117687,
"volume": 260.1970249353413,
"volume_molar": 7.834715547469275,
"formula_full": "Sr2 La2 Mn2 Ru2 O12",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -161.46743101,
"energy_per_atom": -8.073371550500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.88743101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.554000Z",
"spacegroup": 1
}
]
}