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{
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{
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"structure_string": "Ba2 Ag1 I1 O6\n1.0\n0.000000 4.285019 4.285019\n4.285019 0.000000 4.285019\n4.285019 4.285019 0.000000\nBa Ag I O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 I\n0.775526 0.224474 0.224474 O\n0.224474 0.775526 0.775526 O\n0.224474 0.775526 0.224474 O\n0.775526 0.224474 0.775526 O\n0.224474 0.224474 0.775526 O\n0.775526 0.775526 0.224474 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:42:47.372328Z",
"structure_string": "Ba2 La2 Ag2 Se6\n1.0\n2.203873 -7.182246 0.000000\n2.203873 7.182246 0.000000\n0.000000 0.000000 11.292947\nBa La Ag Se\n2 2 2 6\ndirect\n0.252559 0.747441 0.250000 Ba\n0.747441 0.252559 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.532218 0.467782 0.250000 Ag\n0.467782 0.532218 0.750000 Ag\n0.640128 0.359871 0.441426 Se\n0.359872 0.640128 0.558574 Se\n0.640128 0.359871 0.058574 Se\n0.359872 0.640128 0.941426 Se\n0.921115 0.078885 0.250000 Se\n0.078885 0.921115 0.750000 Se\n",
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{
"id": "mp-1214348",
"created_at": "2022-09-04T14:39:21.119116Z",
"structure_string": "Ba2 La2 Ag2 Te6\n1.0\n2.315773 -7.620681 0.000000\n2.315773 7.620681 0.000000\n0.000000 0.000000 11.888453\nBa La Ag Te\n2 2 2 6\ndirect\n0.249995 0.750005 0.250000 Ba\n0.750005 0.249995 0.750000 Ba\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.533001 0.466999 0.250000 Ag\n0.466999 0.533001 0.750000 Ag\n0.642600 0.357400 0.059682 Te\n0.357400 0.642600 0.940318 Te\n0.357400 0.642600 0.559682 Te\n0.642600 0.357400 0.440318 Te\n0.921547 0.078453 0.250000 Te\n0.078453 0.921547 0.750000 Te\n",
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{
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"structure_string": "Ba1 Mg1 Ag4 O8\n1.0\n2.876640 -4.982486 0.000000\n2.876640 4.982486 0.000000\n0.000000 0.000000 7.298336\nBa Mg Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.714196 Ag\n0.666667 0.333333 0.714196 Ag\n0.333333 0.666667 0.285804 Ag\n0.666667 0.333333 0.285804 Ag\n0.279098 0.279098 0.684791 O\n0.720902 0.000000 0.684791 O\n0.000000 0.720902 0.684791 O\n0.720902 0.720902 0.315209 O\n0.000000 0.279098 0.315209 O\n0.279098 0.000000 0.315209 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"id": "mp-1096845",
"created_at": "2022-09-04T14:42:17.598183Z",
"structure_string": "Ba2 Ag2 O4\n1.0\n5.008043 3.822562 0.000000\n-5.008043 3.822562 0.000000\n0.000000 0.056788 3.916964\nBa Ag O\n2 2 4\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.293519 0.706481 0.500000 O\n0.706481 0.293519 0.500000 O\n0.751896 0.751896 0.273150 O\n0.248104 0.248104 0.726850 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-O",
"density": 6.138478733760465,
"density_atomic": 0.053344275849761556,
"volume": 149.96923048559407,
"volume_molar": 11.289197695664132,
"formula_full": "Ba2 Ag2 O4",
"formula_reduced": "BaAgO2",
"formula_anonymous": "ABC2",
"energy": -43.0453298,
"energy_per_atom": -5.380666225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.2973298,
"band_gap": 0.7334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.703000Z",
"spacegroup": 12
}
]
}