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"structure_string": "Sr1 Ca1 Dy1 Nb1 O6\n1.0\n0.000000 -4.202370 -4.202370\n4.202370 0.000000 -4.202370\n4.202370 -4.202370 0.000000\nSr Ca Dy Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.738134 0.261866 0.261866 O\n0.261866 0.738134 0.738134 O\n0.738134 0.261866 0.738134 O\n0.261866 0.738134 0.261866 O\n0.738134 0.738134 0.261866 O\n0.261866 0.261866 0.738134 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Dy",
"Nb",
"O"
],
"chemical_system": "Ca-Dy-Nb-O-Sr",
"density": 5.359979360302005,
"density_atomic": 0.06737319482048895,
"volume": 148.42698237250414,
"volume_molar": 8.938481804292588,
"formula_full": "Sr1 Ca1 Dy1 Nb1 O6",
"formula_reduced": "SrCaDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.47998473,
"energy_per_atom": -8.147998473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.35798473,
"band_gap": 2.8784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.394000Z",
"spacegroup": 216
},
{
"id": "mp-1520495",
"created_at": "2022-09-04T14:46:58.233219Z",
"structure_string": "Na1 Sr1 In1 W1 O6\n1.0\n-0.000000 -4.084374 -4.084374\n4.084374 -0.000000 -4.084374\n4.084374 -4.084374 0.000000\nNa Sr In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 In\n0.500000 0.500000 0.500000 W\n0.737735 0.262265 0.262265 O\n0.262265 0.737735 0.737735 O\n0.737735 0.262265 0.737735 O\n0.262265 0.737735 0.262265 O\n0.737735 0.737735 0.262265 O\n0.262265 0.262265 0.737735 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"In",
"W",
"O"
],
"chemical_system": "In-Na-O-Sr-W",
"density": 6.156885746113235,
"density_atomic": 0.07338266766863813,
"volume": 136.27196063729016,
"volume_molar": 8.206489285989406,
"formula_full": "Na1 Sr1 In1 W1 O6",
"formula_reduced": "NaSrInWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.36038104,
"energy_per_atom": -7.2360381039999995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -63.80038104,
"band_gap": 3.4538,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.826000Z",
"spacegroup": 216
}
]
}