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"updated_at": "2021-11-28T01:35:05.871000Z",
"spacegroup": 31
},
{
"id": "mp-1218067",
"created_at": "2022-09-04T14:40:55.256686Z",
"structure_string": "Sr2 Pr2 Fe2 Ru2 O12\n1.0\n5.643615 0.000000 0.000000\n0.000000 5.597541 0.000000\n0.000000 5.594157 7.926037\nSr Pr Fe Ru O\n2 2 2 2 12\ndirect\n0.722085 0.753863 0.750094 Sr\n0.277915 0.753863 0.250094 Sr\n0.207175 0.238250 0.749513 Pr\n0.792825 0.238250 0.249513 Pr\n0.253913 0.499511 0.999833 Fe\n0.746087 0.499511 0.499833 Fe\n0.252134 0.999566 0.500483 Ru\n0.747866 0.999566 0.000483 Ru\n0.259918 0.666859 0.749537 O\n0.769758 0.312251 0.750570 O\n0.230242 0.312251 0.250570 O\n0.740082 0.666859 0.249537 O\n0.025185 0.762636 0.463242 O\n0.539249 0.247319 0.041414 O\n0.462316 0.832974 0.958125 O\n0.975756 0.186771 0.537189 O\n0.460751 0.247319 0.541414 O\n0.974815 0.762636 0.963242 O\n0.024244 0.186771 0.037189 O\n0.537684 0.832974 0.458125 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-O-Pr-Ru-Sr",
"density": 6.385716721639127,
"density_atomic": 0.07987653881521664,
"volume": 250.386412539322,
"volume_molar": 7.539311103516131,
"formula_full": "Sr2 Pr2 Fe2 Ru2 O12",
"formula_reduced": "SrPrFeRuO6",
"formula_anonymous": "ABCDE6",
"energy": -157.33458919,
"energy_per_atom": -7.8667294595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.57858919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0069313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.632000Z",
"spacegroup": 7
},
{
"id": "mp-1218050",
"created_at": "2022-09-04T14:43:36.634505Z",
"structure_string": "Sr2 Pr2 Ga6 O14\n1.0\n5.710269 -5.737416 0.000000\n5.710269 5.737416 0.000000\n0.000000 0.000000 5.367937\nSr Pr Ga O\n2 2 6 14\ndirect\n0.161556 0.838444 0.490178 Sr\n0.838444 0.161556 0.490178 Sr\n0.662761 0.662761 0.510928 Pr\n0.337239 0.337239 0.510928 Pr\n0.357167 0.642833 0.034627 Ga\n0.855485 0.855485 0.965757 Ga\n0.642833 0.357167 0.034627 Ga\n0.144515 0.144515 0.965757 Ga\n0.500000 0.000000 0.998476 Ga\n0.000000 0.500000 0.998476 Ga\n0.000000 0.000000 0.813695 O\n0.500000 0.500000 0.205489 O\n0.418873 0.835163 0.205028 O\n0.906297 0.659164 0.791008 O\n0.581127 0.164837 0.205028 O\n0.093703 0.340836 0.791008 O\n0.340836 0.093703 0.791008 O\n0.835163 0.418873 0.205028 O\n0.659164 0.906297 0.791008 O\n0.164837 0.581127 0.205028 O\n0.369729 0.630271 0.695780 O\n0.850585 0.850585 0.302589 O\n0.630271 0.369729 0.695780 O\n0.149415 0.149415 0.302589 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Pr-Sr",
"density": 5.190253280071221,
"density_atomic": 0.06823401524276089,
"volume": 351.73073011479005,
"volume_molar": 8.82571652653682,
"formula_full": "Sr2 Pr2 Ga6 O14",
"formula_reduced": "SrPrGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -168.27357811,
"energy_per_atom": -7.011399087916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.65557811,
"band_gap": 3.2388,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.339000Z",
"spacegroup": 35
}
]
}