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{
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{
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{
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{
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"structure_string": "K6 Er2\n1.0\n4.298095 -7.444519 0.000000\n4.298095 7.444519 0.000000\n0.000000 0.000000 7.061734\nK Er\n6 2\ndirect\n0.172299 0.344599 0.250000 K\n0.655401 0.827701 0.250000 K\n0.172299 0.827701 0.250000 K\n0.827701 0.655401 0.750000 K\n0.344599 0.172299 0.750000 K\n0.827701 0.172299 0.750000 K\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
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{
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"id": "mp-850808",
"created_at": "2022-09-04T14:47:10.785649Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.894907 5.012749 -0.000885\n-2.894787 1.669978 4.924869\n5.771233 -3.331971 4.911286\nLi Co O\n6 8 16\ndirect\n0.500032 0.000012 0.999972 Li\n0.999954 0.499983 0.500026 Li\n0.249906 0.749971 0.251020 Li\n0.750100 0.250018 0.748976 Li\n0.750093 0.749992 0.251045 Li\n0.249895 0.249990 0.748960 Li\n0.500033 0.499982 0.000000 Co\n0.999962 0.000007 0.499994 Co\n0.752756 0.246492 0.253350 Co\n0.247279 0.753492 0.746625 Co\n0.247286 0.246476 0.253473 Co\n0.752728 0.753547 0.746543 Co\n0.500023 0.000037 0.499995 Co\n0.999994 0.499978 0.000006 Co\n0.500259 0.013592 0.258942 O\n0.000294 0.516518 0.757463 O\n0.499726 0.986402 0.741060 O\n0.999716 0.483508 0.242542 O\n0.999910 0.012359 0.264968 O\n0.500078 0.513675 0.772174 O\n0.240920 0.226219 0.492716 O\n0.737566 0.723184 0.992375 O\n0.240916 0.773835 0.507396 O\n0.737754 0.276765 0.007696 O\n0.759038 0.226162 0.492685 O\n0.262279 0.723244 0.992227 O\n0.759027 0.773784 0.507265 O\n0.262473 0.276816 0.007649 O\n0.999946 0.987681 0.735032 O\n0.500056 0.486279 0.227825 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.481303255722997,
"density_atomic": 0.10526707929675401,
"volume": 284.9893831995496,
"volume_molar": 5.720820602444222,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -194.67951038,
"energy_per_atom": -6.489317012666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.58351038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.321000Z",
"spacegroup": 166
}
]
}