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{
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{
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{
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{
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{
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"structure_string": "Cu12 As4 O28\n1.0\n0.000000 -6.228596 0.000000\n-7.518671 0.000000 1.168676\n0.029399 0.000000 -11.924662\nCu As O\n12 4 28\ndirect\n0.638231 0.197214 0.165039 Cu\n0.138231 0.802786 0.334961 Cu\n0.361769 0.802786 0.834961 Cu\n0.861769 0.197214 0.665039 Cu\n0.882590 0.200867 0.379950 Cu\n0.382590 0.799133 0.120050 Cu\n0.117410 0.799133 0.620050 Cu\n0.617410 0.200867 0.879950 Cu\n0.862783 0.626790 0.091588 Cu\n0.362783 0.373210 0.408412 Cu\n0.137217 0.373210 0.908412 Cu\n0.637217 0.626790 0.591588 Cu\n0.652727 0.699430 0.322829 As\n0.152727 0.300570 0.177171 As\n0.347273 0.300570 0.677171 As\n0.847273 0.699430 0.822829 As\n0.585856 0.575415 0.427510 O\n0.085856 0.424585 0.072490 O\n0.414144 0.424585 0.572490 O\n0.914144 0.575415 0.927510 O\n0.847090 0.856190 0.362975 O\n0.347090 0.143810 0.137025 O\n0.152910 0.143810 0.637025 O\n0.652910 0.856190 0.862975 O\n0.431171 0.821605 0.285199 O\n0.931171 0.178395 0.214801 O\n0.568829 0.178395 0.714801 O\n0.068829 0.821605 0.785199 O\n0.725018 0.536825 0.213117 O\n0.225018 0.463175 0.286883 O\n0.274982 0.463175 0.786883 O\n0.774982 0.536825 0.713117 O\n0.712452 0.236681 0.023110 O\n0.212452 0.763319 0.476890 O\n0.287548 0.763319 0.976890 O\n0.787548 0.236681 0.523110 O\n0.103575 0.791207 0.177060 O\n0.603575 0.208793 0.322940 O\n0.896425 0.208793 0.822940 O\n0.396425 0.791207 0.677060 O\n0.668112 0.813597 0.098321 O\n0.168112 0.186403 0.401679 O\n0.331888 0.186403 0.901679 O\n0.831888 0.813597 0.598321 O\n",
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{
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"density": 7.028754191302871,
"density_atomic": 0.07103105957220004,
"volume": 140.78348345395898,
"volume_molar": 8.47817954042872,
"formula_full": "Ba1 Nd1 Dy1 Fe1 O6",
"formula_reduced": "BaNdDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.76125156,
"energy_per_atom": -7.776125156000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -71.38325156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.718000Z",
"spacegroup": 216
},
{
"id": "mp-1226456",
"created_at": "2022-09-04T14:41:45.334295Z",
"structure_string": "Cr8 Se12\n1.0\n6.912269 0.000000 0.000000\n-1.887097 7.078081 0.000000\n-2.108386 -0.645688 8.364426\nCr Se\n8 12\ndirect\n0.492185 0.240438 0.016792 Cr\n0.814159 0.565451 0.338645 Cr\n0.175635 0.906450 0.673743 Cr\n0.507815 0.759562 0.983208 Cr\n0.824365 0.093550 0.326257 Cr\n0.185841 0.434549 0.661355 Cr\n0.828169 0.326714 0.824090 Cr\n0.171831 0.673286 0.175910 Cr\n0.773775 0.072223 0.025662 Se\n0.106412 0.404363 0.361722 Se\n0.448226 0.740283 0.690256 Se\n0.226225 0.927777 0.974338 Se\n0.551774 0.259717 0.309744 Se\n0.893588 0.595637 0.638278 Se\n0.560830 0.768541 0.293771 Se\n0.907011 0.107443 0.632139 Se\n0.223881 0.435257 0.972517 Se\n0.439170 0.231459 0.706229 Se\n0.776119 0.564743 0.027483 Se\n0.092989 0.892557 0.367861 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.532588501606176,
"density_atomic": 0.048871727784406994,
"volume": 409.2345596666463,
"volume_molar": 12.322340610845814,
"formula_full": "Cr8 Se12",
"formula_reduced": "Cr2Se3",
"formula_anonymous": "A2B3",
"energy": -135.24297341,
"energy_per_atom": -6.762148670499999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -129.57897341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0016235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.750000Z",
"spacegroup": 2
}
]
}