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"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.59536027,
"energy_per_atom": -6.2686050084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.69336027,
"band_gap": 0.7441,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0615981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.119000Z",
"spacegroup": 5
},
{
"id": "mp-690136",
"created_at": "2022-09-04T14:47:30.052848Z",
"structure_string": "Mg4 Al3 H17 O17\n1.0\n3.035995 0.000000 0.000000\n-1.485659 7.017839 0.000000\n-1.462292 -2.134474 18.382412\nMg Al H O\n4 3 17 17\ndirect\n0.569373 0.002998 0.136858 Mg\n0.142473 0.999583 0.284246 Mg\n0.717006 0.000817 0.432357 Mg\n0.290379 0.998179 0.578190 Mg\n0.985386 0.996809 0.986964 Al\n0.855029 0.987385 0.715990 Al\n0.416700 0.992246 0.852160 Al\n0.653733 0.286541 0.036918 H\n0.882630 0.725497 0.056339 H\n0.242658 0.287645 0.202378 H\n0.467870 0.710824 0.224189 H\n0.818202 0.289667 0.350952 H\n0.043852 0.712657 0.374704 H\n0.376826 0.290536 0.499918 H\n0.503037 0.505692 0.616058 H\n0.595136 0.710684 0.525235 H\n0.983530 0.286773 0.640187 H\n0.046406 0.514802 0.747049 H\n0.226133 0.663399 0.641964 H\n0.547893 0.289386 0.776087 H\n0.635319 0.508755 0.891540 H\n0.794221 0.660299 0.788094 H\n0.128117 0.295719 0.918137 H\n0.387553 0.647566 0.933987 H\n0.589621 0.150199 0.041189 O\n0.965788 0.863325 0.071064 O\n0.169108 0.150175 0.190343 O\n0.537448 0.848269 0.223543 O\n0.744286 0.152030 0.338120 O\n0.113807 0.849842 0.372922 O\n0.318194 0.152957 0.487279 O\n0.690599 0.846709 0.521166 O\n0.889265 0.146620 0.639230 O\n0.191192 0.523773 0.613954 O\n0.274953 0.861995 0.675144 O\n0.444839 0.146760 0.774279 O\n0.791297 0.516376 0.776264 O\n0.836721 0.874999 0.806893 O\n0.012353 0.152408 0.909460 O\n0.462581 0.515466 0.933781 O\n0.400486 0.875185 0.939821 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 1.9811988853052973,
"density_atomic": 0.10468318039338124,
"volume": 391.6579516014808,
"volume_molar": 5.752730034920451,
"formula_full": "Mg4 Al3 H17 O17",
"formula_reduced": "Mg4Al3(HO)17",
"formula_anonymous": "A3B4C17D17",
"energy": -241.09284033,
"energy_per_atom": -5.880313178780487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.41384033,
"band_gap": 2.4294,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.842000Z",
"spacegroup": 1
}
]
}