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"structure_string": "K2 C8 N6\n1.0\n3.777252 0.022474 0.165545\n-0.104712 8.404713 2.247737\n-0.136806 0.057652 8.701849\nK C N\n2 8 6\ndirect\n0.766935 0.176623 0.801882 K\n0.233064 0.823376 0.198120 K\n0.589402 0.722200 0.582599 C\n0.410597 0.277799 0.417402 C\n0.577793 0.312496 0.266154 C\n0.673257 0.470401 0.189754 C\n0.332903 0.812290 0.801098 C\n0.422206 0.687503 0.733847 C\n0.667096 0.187709 0.198904 C\n0.326742 0.529598 0.810247 C\n0.729002 0.751282 0.456222 N\n0.749802 0.603711 0.130651 N\n0.270997 0.248717 0.543780 N\n0.740941 0.080724 0.145882 N\n0.250197 0.396288 0.869350 N\n0.259058 0.919275 0.854120 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 1.55435964756104,
"density_atomic": 0.057977613044854874,
"volume": 275.9685878689325,
"volume_molar": 10.387010509282124,
"formula_full": "K2 C8 N6",
"formula_reduced": "KC4N3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 5.63756721875,
"spacegroup": 2
},
{
"id": "jvasp-118573",
"created_at": "2022-09-04T14:38:45.634124Z",
"updated_at": "2022-09-04T14:38:45.634140Z",
"structure_string": "Li1 Sc1 Ir1\n1.0\n5.291772 0.000000 0.000000\n0.000000 5.291772 0.000000\n0.000000 0.000000 9.313520\nLi Sc Ir\n1 1 1\ndirect\n0.000000 0.000000 -0.002881 Li\n0.000000 0.000000 0.451702 Sc\n0.000000 0.000000 0.217418 Ir\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Sc",
"Ir"
],
"chemical_system": "Ir-Li-Sc",
"density": 1.554266649919776,
"density_atomic": 0.011502842018637372,
"volume": 260.805111914019,
"volume_molar": 52.353503162459184,
"formula_full": "Li1 Sc1 Ir1",
"formula_reduced": "LiScIr",
"formula_anonymous": "ABC",
"energy_above_hull": 2.98753545,
"spacegroup": 99
}
]
}