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{
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{
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"updated_at": "2021-11-28T01:34:28.388000Z",
"spacegroup": 63
},
{
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"created_at": "2022-09-04T14:39:26.512610Z",
"structure_string": "Sr2 Pr1 Tl1 Cu2 O7\n1.0\n3.867038 0.000000 0.000000\n0.000000 3.867038 0.000000\n0.000000 0.000000 12.338726\nSr Pr Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.203089 Sr\n0.500000 0.500000 0.796911 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.354899 Cu\n0.000000 0.000000 0.645101 Cu\n0.000000 0.000000 0.171502 O\n0.000000 0.000000 0.828498 O\n0.000000 0.500000 0.371993 O\n0.000000 0.500000 0.628007 O\n0.500000 0.000000 0.371993 O\n0.500000 0.000000 0.628007 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cu-O-Pr-Sr-Tl",
"density": 6.836244293637033,
"density_atomic": 0.07045570300408313,
"volume": 184.5130975308927,
"volume_molar": 8.547414195343418,
"formula_full": "Sr2 Pr1 Tl1 Cu2 O7",
"formula_reduced": "Sr2PrTlCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -82.02445324,
"energy_per_atom": -6.3095733261538465,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.061000Z",
"spacegroup": 123
},
{
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"created_at": "2022-09-04T14:39:26.538865Z",
"structure_string": "La2 Mn1 Co1 O6\n1.0\n0.000000 5.520960 0.000000\n2.763968 2.760480 -3.914347\n-2.844230 2.760480 -3.914347\nLa Mn Co O\n2 1 1 6\ndirect\n0.749081 0.243341 0.258498 La\n0.250919 0.756659 0.741502 La\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.200585 0.786346 0.302444 O\n0.710626 0.786346 0.302444 O\n0.799415 0.213654 0.697556 O\n0.289374 0.213654 0.697556 O\n0.757838 0.662645 0.821679 O\n0.242162 0.337355 0.178321 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-La-Mn-O",
"density": 6.681677606398237,
"density_atomic": 0.08250926885608847,
"volume": 121.19850458791316,
"volume_molar": 7.298744545299189,
"formula_full": "La2 Mn1 Co1 O6",
"formula_reduced": "La2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -83.37960441,
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"updated_at": "2021-11-28T01:34:27.223000Z",
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}
]
}