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{
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{
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865085 0.000000 0.000000\n1.432543 14.675290 -1.601937\n0.000000 -0.208212 5.301831\nLi Mn Co O\n7 4 1 12\ndirect\n0.420769 0.158464 0.234553 Li\n0.250135 0.499730 0.751947 Li\n0.076852 0.846294 0.270384 Li\n0.922437 0.155126 0.730853 Li\n0.749188 0.501623 0.252706 Li\n0.579797 0.840405 0.765455 Li\n0.500068 0.999863 0.500020 Li\n0.000388 0.999225 0.998968 Mn\n0.834151 0.331698 0.495890 Mn\n0.666371 0.667258 0.003695 Mn\n0.333294 0.333410 0.995952 Mn\n0.165835 0.668332 0.504639 Co\n0.462717 0.074568 0.884129 O\n0.294258 0.411483 0.396481 O\n0.129243 0.741514 0.892013 O\n0.962700 0.074601 0.329471 O\n0.794016 0.411969 0.892801 O\n0.629915 0.740168 0.386956 O\n0.372269 0.255463 0.604302 O\n0.205084 0.589832 0.110719 O\n0.038215 0.923568 0.666713 O\n0.870947 0.258107 0.103319 O\n0.703213 0.593574 0.613161 O\n0.538137 0.923725 0.114876 O\n",
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"structure_string": "Ce1 Ge1 Au1\n1.0\n0.000000 3.354792 3.354792\n3.354792 0.000000 3.354792\n3.354792 3.354792 0.000000\nCe Ge Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ge\n0.750000 0.750000 0.750000 Au\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Au"
],
"chemical_system": "Au-Ce-Ge",
"density": 9.009738638331234,
"density_atomic": 0.0397277951580879,
"volume": 75.51388110168634,
"volume_molar": 15.158507377608634,
"formula_full": "Ce1 Ge1 Au1",
"formula_reduced": "CeGeAu",
"formula_anonymous": "ABC",
"energy": -15.65853601,
"energy_per_atom": -5.2195120033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.65853601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0074776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.790000Z",
"spacegroup": 216
}
]
}