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{
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"energy_uncorrected": -72.56178143,
"band_gap": 0.8812000000000002,
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"updated_at": "2021-11-28T01:37:43.573000Z",
"spacegroup": 216
},
{
"id": "mp-1273926",
"created_at": "2022-09-04T14:46:56.889641Z",
"structure_string": "Sr4 La4 Ti4 Mn4 O24\n1.0\n-2.764409 1.593661 4.458216\n11.688981 -6.648244 9.404720\n2.782596 4.766156 0.016368\nSr La Ti Mn O\n4 4 4 4 24\ndirect\n0.501610 0.624512 0.004297 Sr\n0.992949 0.875434 0.502258 Sr\n0.497608 0.125022 0.004423 Sr\n0.997006 0.375211 0.506753 Sr\n0.488132 0.873173 0.996768 La\n0.996545 0.123141 0.492923 La\n0.494735 0.373491 0.997702 La\n0.003755 0.623129 0.502752 La\n0.994938 0.999410 0.997221 Ti\n0.496244 0.249097 0.502090 Ti\n0.997006 0.498877 0.005623 Ti\n0.497141 0.749482 0.499599 Ti\n0.999642 0.749636 0.001282 Mn\n0.498517 0.000120 0.499789 Mn\n0.998572 0.249833 0.001374 Mn\n0.499699 0.499874 0.503223 Mn\n0.283851 0.739435 0.212638 O\n0.763231 0.985102 0.731782 O\n0.265603 0.234259 0.231550 O\n0.768799 0.486405 0.730806 O\n0.005648 0.883204 0.050222 O\n0.503470 0.133375 0.554454 O\n0.004419 0.383142 0.054526 O\n0.492809 0.633333 0.548715 O\n0.217873 0.763284 0.718373 O\n0.735197 0.015893 0.235632 O\n0.232098 0.265887 0.735314 O\n0.731011 0.514509 0.234821 O\n0.005446 0.617522 0.931499 O\n0.508178 0.867508 0.427829 O\n0.003384 0.117448 0.921966 O\n0.503740 0.367239 0.425381 O\n0.793676 0.732931 0.288501 O\n0.275155 0.982635 0.769461 O\n0.778688 0.232391 0.274966 O\n0.280809 0.483235 0.777818 O\n0.713367 0.766368 0.790692 O\n0.229001 0.018798 0.273588 O\n0.725340 0.269324 0.779557 O\n0.225119 0.517331 0.281826 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.6904377586086685,
"density_atomic": 0.08057006498213923,
"volume": 496.4623028275725,
"volume_molar": 7.474414674153469,
"formula_full": "Sr4 La4 Ti4 Mn4 O24",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -343.64129983000004,
"energy_per_atom": -8.591032495750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -320.48129983,
"band_gap": 0.7541000000000002,
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"updated_at": "2021-11-28T01:37:46.161000Z",
"spacegroup": 1
},
{
"id": "mp-1522202",
"created_at": "2022-09-04T14:46:59.341408Z",
"structure_string": "Ba1 Ca1 Y1 Nb1 O6\n1.0\n0.000000 -4.236542 -4.236542\n4.236542 -0.000000 -4.236542\n4.236542 -4.236542 -0.000000\nBa Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Nb\n0.762631 0.237369 0.237369 O\n0.237369 0.762631 0.762631 O\n0.762631 0.237369 0.762631 O\n0.237369 0.762631 0.237369 O\n0.762631 0.762631 0.237369 O\n0.237369 0.237369 0.762631 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Y",
"density": 4.970496934347071,
"density_atomic": 0.06575601041675917,
"volume": 152.07735287801628,
"volume_molar": 9.158312254396051,
"formula_full": "Ba1 Ca1 Y1 Nb1 O6",
"formula_reduced": "BaCaYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.65303099,
"energy_per_atom": -8.365303099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.53103099,
"band_gap": 2.8545,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.376000Z",
"spacegroup": 216
}
]
}