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{
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"created_at": "2022-09-04T14:40:57.047984Z",
"structure_string": "Ba1 Ca1 Dy1 Bi1 O6\n1.0\n0.000000 -4.310660 -4.310660\n4.310660 0.000000 -4.310660\n4.310660 -4.310660 0.000000\nBa Ca Dy Bi 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 Dy\n0.000000 0.000000 0.000000 Bi\n0.755561 0.244439 0.244439 O\n0.244439 0.755561 0.755561 O\n0.755561 0.244439 0.755561 O\n0.244439 0.755561 0.244439 O\n0.755561 0.755561 0.244439 O\n0.244439 0.244439 0.755561 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Dy",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Dy-O",
"density": 6.684484390555706,
"density_atomic": 0.06242214607678573,
"volume": 160.19955462119103,
"volume_molar": 9.647442676181209,
"formula_full": "Ba1 Ca1 Dy1 Bi1 O6",
"formula_reduced": "BaCaDyBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.24048676,
"energy_per_atom": -6.924048676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.11848676,
"band_gap": 1.9086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.078000Z",
"spacegroup": 216
},
{
"id": "mp-1518090",
"created_at": "2022-09-04T14:44:41.072655Z",
"structure_string": "Na1 Sr1 Zr1 Nb1 O6\n1.0\n0.000000 -4.110415 -4.110415\n4.110415 0.000000 -4.110415\n4.110415 -4.110415 0.000000\nNa Sr Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.755611 0.244389 0.244389 O\n0.244389 0.755611 0.755611 O\n0.755611 0.244389 0.755611 O\n0.244389 0.755611 0.244389 O\n0.755611 0.755611 0.244389 O\n0.244389 0.244389 0.755611 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Zr",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Sr-Zr",
"density": 4.671389962703357,
"density_atomic": 0.07199676600975816,
"volume": 138.8951275762114,
"volume_molar": 8.364460091421027,
"formula_full": "Na1 Sr1 Zr1 Nb1 O6",
"formula_reduced": "NaSrZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.55690910999999,
"energy_per_atom": -8.355690911,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.43490911,
"band_gap": 2.2648,
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"is_magnetic": false,
"total_magnetization": 0.0001874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.396000Z",
"spacegroup": 216
}
]
}