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{
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{
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{
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"updated_at": "2021-11-28T01:36:12.966000Z",
"spacegroup": 187
},
{
"id": "mp-779582",
"created_at": "2022-09-04T14:43:57.990064Z",
"structure_string": "Rb38 O6\n1.0\n0.000000 11.567086 11.567086\n11.567086 0.000000 11.567086\n11.567086 11.567086 0.000000\nRb O\n38 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.886384 0.613616 0.613616 Rb\n0.172700 0.551038 0.827300 Rb\n0.448962 0.827300 0.551038 Rb\n0.613616 0.886384 0.613616 Rb\n0.613616 0.613616 0.886384 Rb\n0.886384 0.613616 0.886384 Rb\n0.886384 0.886384 0.613616 Rb\n0.051038 0.948962 0.672700 Rb\n0.327300 0.672700 0.948962 Rb\n0.613616 0.886384 0.886384 Rb\n0.827300 0.172700 0.551038 Rb\n0.948962 0.672700 0.051038 Rb\n0.327300 0.051038 0.672700 Rb\n0.448962 0.551038 0.172700 Rb\n0.948962 0.327300 0.672700 Rb\n0.672700 0.051038 0.948962 Rb\n0.551038 0.827300 0.172700 Rb\n0.000000 0.000000 0.000000 Rb\n0.827300 0.551038 0.448962 Rb\n0.172700 0.448962 0.551038 Rb\n0.448962 0.172700 0.827300 Rb\n0.051038 0.672700 0.327300 Rb\n0.327300 0.948962 0.051038 Rb\n0.551038 0.448962 0.827300 Rb\n0.672700 0.948962 0.327300 Rb\n0.051038 0.327300 0.948962 Rb\n0.172700 0.827300 0.448962 Rb\n0.386384 0.113616 0.113616 Rb\n0.672700 0.327300 0.051038 Rb\n0.948962 0.051038 0.327300 Rb\n0.113616 0.386384 0.113616 Rb\n0.113616 0.113616 0.386384 Rb\n0.386384 0.386384 0.113616 Rb\n0.386384 0.113616 0.386384 Rb\n0.827300 0.448962 0.172700 Rb\n0.551038 0.172700 0.448962 Rb\n0.113616 0.386384 0.386384 Rb\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "O-Rb",
"density": 1.793841094507917,
"density_atomic": 0.014215128412463406,
"volume": 3095.293881511622,
"volume_molar": 42.36430783643125,
"formula_full": "Rb38 O6",
"formula_reduced": "Rb19O3",
"formula_anonymous": "A3B19",
"energy": -86.78486526,
"energy_per_atom": -1.9723833013636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.66286526,
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"total_magnetization": 1.2031266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.624000Z",
"spacegroup": 226
},
{
"id": "mp-769254",
"created_at": "2022-09-04T14:43:57.998097Z",
"structure_string": "Li8 Cu4 As4 O16\n1.0\n5.174079 0.000000 0.000000\n0.000000 6.979698 0.000000\n0.000000 0.279652 10.905443\nLi Cu As O\n8 4 4 16\ndirect\n0.231598 0.988606 0.846285 Li\n0.268402 0.988606 0.346285 Li\n0.269934 0.321992 0.699585 Li\n0.230066 0.321992 0.199585 Li\n0.769934 0.678008 0.800415 Li\n0.730066 0.678008 0.300415 Li\n0.731598 0.011394 0.653715 Li\n0.768402 0.011394 0.153715 Li\n0.304625 0.500074 0.913746 Cu\n0.804625 0.499926 0.586254 Cu\n0.195375 0.500074 0.413746 Cu\n0.695375 0.499926 0.086254 Cu\n0.750731 0.235398 0.887865 As\n0.749269 0.235398 0.387865 As\n0.250731 0.764602 0.612135 As\n0.249269 0.764602 0.112135 As\n0.851015 0.022591 0.829637 O\n0.648985 0.022591 0.329637 O\n0.416039 0.249341 0.864612 O\n0.701996 0.247042 0.545230 O\n0.083961 0.249341 0.364612 O\n0.914233 0.416253 0.809543 O\n0.798004 0.247042 0.045230 O\n0.585767 0.416253 0.309543 O\n0.414233 0.583747 0.690457 O\n0.201996 0.752958 0.954770 O\n0.085767 0.583747 0.190457 O\n0.916039 0.750659 0.635388 O\n0.298004 0.752958 0.454770 O\n0.583961 0.750659 0.135388 O\n0.351015 0.977409 0.670363 O\n0.148985 0.977409 0.170363 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Li-O",
"density": 3.648777391415261,
"density_atomic": 0.08125254613178029,
"volume": 393.8338122734082,
"volume_molar": 7.411633292368374,
"formula_full": "Li8 Cu4 As4 O16",
"formula_reduced": "Li2CuAsO4",
"formula_anonymous": "ABC2D4",
"energy": -186.47380898,
"energy_per_atom": -5.827306530625,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -175.48180898,
"band_gap": 1.0013,
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"is_magnetic": false,
"total_magnetization": 6.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.372000Z",
"spacegroup": 14
}
]
}