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{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
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"updated_at": "2021-11-28T01:35:08.034000Z",
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{
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O\n0.165702 0.335901 0.843598 O\n0.156402 0.665702 0.164099 O\n0.343598 0.334298 0.664099 O\n0.656402 0.834298 0.835901 O\n0.843598 0.165702 0.335901 O\n0.164099 0.156402 0.665702 O\n0.664099 0.343598 0.334298 O\n0.835901 0.656402 0.834298 O\n0.335901 0.843598 0.165702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"V",
"O"
],
"chemical_system": "Ba-Mn-O-V",
"density": 4.137630530036209,
"density_atomic": 0.07732587238735772,
"volume": 2172.623402920274,
"volume_molar": 7.788002351700052,
"formula_full": "Ba4 Mn36 V24 O104",
"formula_reduced": "BaMn9V6O26",
"formula_anonymous": "AB6C9D26",
"energy": -1457.06966174,
"energy_per_atom": -8.673033700833333,
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"band_gap": 0.0062000000000002,
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"total_magnetization": 172.0118432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.795000Z",
"spacegroup": 205
},
{
"id": "mp-758598",
"created_at": "2022-09-04T14:48:28.064159Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.012909 -8.682613 0.000000\n5.012909 8.682613 0.000000\n0.000000 0.000000 24.091618\nLi Fe P O\n24 24 24 96\ndirect\n0.021825 0.970851 0.694902 Li\n0.030508 0.581602 0.034649 Li\n0.061387 0.464389 0.193994 Li\n0.039960 0.476848 0.848795 Li\n0.403002 0.938613 0.860661 Li\n0.436888 0.960040 0.515462 Li\n0.029149 0.050973 0.028236 Li\n0.050973 0.021825 0.861569 Li\n0.551094 0.969492 0.701316 Li\n0.418398 0.448906 0.367982 Li\n0.523152 0.563112 0.182129 Li\n0.535611 0.596998 0.527327 Li\n0.464389 0.403002 0.027327 Li\n0.476848 0.436888 0.682129 Li\n0.581602 0.551094 0.867982 Li\n0.448906 0.030508 0.201316 Li\n0.949027 0.978175 0.361569 Li\n0.970851 0.949027 0.528236 Li\n0.563112 0.039960 0.015462 Li\n0.596998 0.061387 0.360661 Li\n0.960040 0.523152 0.348795 Li\n0.938613 0.535611 0.693994 Li\n0.969492 0.418398 0.534649 Li\n0.978175 0.029149 0.194902 Li\n0.105938 0.823286 0.272581 Fe\n0.081902 0.759350 0.919815 Fe\n0.124360 0.756439 0.595294 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O\n0.879631 0.311756 0.246152 O\n0.864162 0.344151 0.804616 O\n0.760065 0.065737 0.308597 O\n0.985489 0.338078 0.022283 O\n0.965806 0.241497 0.691761 O\n0.856145 0.014581 0.430175 O\n0.981931 0.317142 0.341302 O\n0.911799 0.087689 0.972501 O\n0.956801 0.226819 0.587690 O\n",
"nsites": 168,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.997876554098016,
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"volume": 2097.1825190333175,
"volume_molar": 7.5175763863273914,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1257.31008046,
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"total_magnetization": 96.001668,
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"updated_at": "2021-11-28T01:39:19.146000Z",
"spacegroup": 169
}
]
}