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"structure_string": "Ba1 Cu3 O4\n1.0\n5.039476 0.000000 0.000000\n0.000000 5.285917 -2.647773\n0.000000 0.110388 6.820569\nBa Cu O\n1 3 4\ndirect\n0.000000 0.500000 0.000000 Ba\n0.000000 0.745546 0.491093 Cu\n0.000000 0.254454 0.508907 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.629222 0.706208 O\n0.000000 0.076986 0.706208 O\n0.000000 0.923014 0.293792 O\n0.000000 0.370778 0.293792 O\n",
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"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 3.5535363090687824,
"density_atomic": 0.04367742403255498,
"volume": 183.16098481534073,
"volume_molar": 13.787765403727557,
"formula_full": "Ba1 Cu3 O4",
"formula_reduced": "BaCu3O4",
"formula_anonymous": "AB3C4",
"energy": -42.51834302,
"energy_per_atom": -5.3147928775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.77034302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8602933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.241000Z",
"spacegroup": 65
},
{
"id": "mp-546449",
"created_at": "2022-09-04T14:42:52.364495Z",
"structure_string": "Ba1 Cu3 O4\n1.0\n2.823682 -5.496759 0.000000\n2.823682 5.496759 0.000000\n0.000000 0.000000 5.323461\nBa Cu O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.733651 0.266349 0.500000 Cu\n0.266349 0.733651 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.909456 0.642035 0.500000 O\n0.090544 0.357965 0.500000 O\n0.642035 0.909456 0.500000 O\n0.357965 0.090544 0.500000 O\n",
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"density_atomic": 0.04841093081378129,
"volume": 165.25193516259793,
"volume_molar": 12.439630180144478,
"formula_full": "Ba1 Cu3 O4",
"formula_reduced": "BaCu3O4",
"formula_anonymous": "AB3C4",
"energy": -42.73303875,
"energy_per_atom": -5.34162984375,
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"energy_uncorrected": -39.98503875,
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"updated_at": "2021-11-28T01:35:54.215000Z",
"spacegroup": 65
},
{
"id": "mp-1182239",
"created_at": "2022-09-04T14:45:36.923911Z",
"structure_string": "Ba1 Cu3 Ni1 Se4\n1.0\n6.147374 0.000000 0.000000\n0.000000 6.147374 0.000000\n0.000000 0.000000 6.147374\nBa Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.215870 0.215870 0.215870 Se\n0.784130 0.784130 0.215870 Se\n0.215870 0.784130 0.784130 Se\n0.784130 0.215870 0.784130 Se\n",
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"elements": [
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"Ni",
"Se"
],
"chemical_system": "Ba-Cu-Ni-Se",
"density": 5.0214082181493325,
"density_atomic": 0.03874124752769489,
"volume": 232.31053655580362,
"volume_molar": 15.54451945744639,
"formula_full": "Ba1 Cu3 Ni1 Se4",
"formula_reduced": "BaCu3NiSe4",
"formula_anonymous": "ABC3D4",
"energy": -39.36181375,
"energy_per_atom": -4.373534861111112,
"energy_above_hull": null,
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"energy_uncorrected": -37.473813750000005,
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"updated_at": "2021-11-28T01:37:09.103000Z",
"spacegroup": 215
}
]
}