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"structure_string": "Ba1 Eu2 Mn2 O7\n1.0\n-1.983990 1.983990 10.117988\n1.983990 -1.983990 10.117988\n1.983990 1.983990 -10.117988\nBa Eu Mn O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Ba\n0.683426 0.683426 0.000000 Eu\n0.316574 0.316574 0.000000 Eu\n0.899209 0.899209 0.000000 Mn\n0.100791 0.100791 0.000000 Mn\n0.000000 0.000000 0.000000 O\n0.201678 0.201678 0.000000 O\n0.798322 0.798322 0.000000 O\n0.393596 0.893596 0.500000 O\n0.106404 0.606404 0.500000 O\n0.606404 0.106404 0.500000 O\n0.893596 0.393596 0.500000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Mn",
"O"
],
"chemical_system": "Ba-Eu-Mn-O",
"density": 6.912141618191312,
"density_atomic": 0.07532656042740889,
"volume": 159.30635796870382,
"volume_molar": 7.994710930420683,
"formula_full": "Ba1 Eu2 Mn2 O7",
"formula_reduced": "BaEu2Mn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -108.04263256,
"energy_per_atom": -9.003552713333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.89763256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.759000Z",
"spacegroup": 139
},
{
"id": "mp-1214737",
"created_at": "2022-09-04T14:46:13.974670Z",
"structure_string": "Ba4 Eu8 Cu4 O20\n1.0\n0.000000 -5.805143 0.000000\n-12.470988 0.000000 0.000000\n0.000000 0.000000 -7.481900\nBa Eu Cu O\n4 8 4 20\ndirect\n0.750000 0.594943 0.931104 Ba\n0.250000 0.405057 0.068896 Ba\n0.250000 0.905057 0.431104 Ba\n0.750000 0.094943 0.568896 Ba\n0.750000 0.426953 0.390761 Eu\n0.250000 0.573047 0.609239 Eu\n0.250000 0.073047 0.890761 Eu\n0.750000 0.926953 0.109239 Eu\n0.750000 0.713825 0.385985 Eu\n0.250000 0.286175 0.614015 Eu\n0.250000 0.786175 0.885985 Eu\n0.750000 0.213825 0.114015 Eu\n0.750000 0.839041 0.718874 Cu\n0.250000 0.160959 0.281126 Cu\n0.250000 0.660959 0.218874 Cu\n0.750000 0.339041 0.781126 Cu\n0.986761 0.732726 0.649508 O\n0.013239 0.267274 0.350492 O\n0.013239 0.767274 0.149508 O\n0.486761 0.267274 0.350492 O\n0.986761 0.232726 0.850492 O\n0.513239 0.732726 0.649508 O\n0.513239 0.232726 0.850492 O\n0.486761 0.767274 0.149508 O\n0.750000 0.902764 0.421875 O\n0.250000 0.097236 0.578125 O\n0.250000 0.597236 0.921875 O\n0.750000 0.402764 0.078125 O\n0.981761 0.931399 0.826103 O\n0.018239 0.068601 0.173897 O\n0.018239 0.568601 0.326103 O\n0.481761 0.068601 0.173897 O\n0.981761 0.431399 0.673897 O\n0.518239 0.931399 0.826103 O\n0.518239 0.431399 0.673897 O\n0.481761 0.568601 0.326103 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Eu-O",
"density": 7.171157888008587,
"density_atomic": 0.06646252211161201,
"volume": 541.6586499613179,
"volume_molar": 9.06095731649618,
"formula_full": "Ba4 Eu8 Cu4 O20",
"formula_reduced": "BaEu2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -299.98986445,
"energy_per_atom": -8.333051790277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.24986445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9990102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.512000Z",
"spacegroup": 62
}
]
}