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{
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{
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{
"id": "mp-1184914",
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{
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{
"id": "mp-1037596",
"created_at": "2022-09-04T14:48:13.416834Z",
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"elements": [
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"spacegroup": 123
},
{
"id": "mp-29841",
"created_at": "2022-09-04T14:48:13.420633Z",
"structure_string": "Rh9 S12\n1.0\n5.450772 5.242819 0.000000\n-5.450772 5.242819 0.000000\n0.000000 1.942740 6.013210\nRh S\n9 12\ndirect\n0.160852 0.839148 0.000000 Rh\n0.839148 0.160852 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.349950 0.349950 0.947637 Rh\n0.650050 0.650050 0.052363 Rh\n0.784241 0.491550 0.450645 Rh\n0.508450 0.215759 0.549355 Rh\n0.215759 0.508450 0.549355 Rh\n0.491550 0.784241 0.450645 Rh\n0.858830 0.440605 0.100762 S\n0.559395 0.141170 0.899238 S\n0.141170 0.559395 0.899238 S\n0.440605 0.858830 0.100762 S\n0.117258 0.117258 0.111671 S\n0.882742 0.882742 0.888329 S\n0.032952 0.716165 0.385665 S\n0.283835 0.967048 0.614335 S\n0.967048 0.283835 0.614335 S\n0.584128 0.584128 0.726453 S\n0.415872 0.415872 0.273547 S\n0.716165 0.032952 0.385665 S\n",
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{
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"structure_string": "Li2 Ga1 Ir1\n1.0\n0.000000 3.000454 3.000454\n3.000454 0.000000 3.000454\n3.000454 3.000454 0.000000\nLi Ga Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
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"id": "mp-753695",
"created_at": "2022-09-04T14:48:13.502447Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n2.841985 4.874266 0.000000\n-2.841985 4.874266 0.000000\n0.000000 3.203494 4.870521\nLi Fe Ni O\n2 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.762245 0.273439 0.209673 O\n0.263778 0.263778 0.205585 O\n0.273439 0.762245 0.209673 O\n0.762369 0.762369 0.201368 O\n0.237631 0.237631 0.798632 O\n0.726561 0.237755 0.790327 O\n0.736222 0.736222 0.794415 O\n0.237755 0.726561 0.790327 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.529863324933709,
"density_atomic": 0.10375083781946123,
"volume": 134.93866935669146,
"volume_molar": 5.80442614880782,
"formula_full": "Li2 Fe3 Ni1 O8",
"formula_reduced": "Li2Fe3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -94.35292181,
"energy_per_atom": -6.739494415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.54792181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9981946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.624000Z",
"spacegroup": 12
}
]
}