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{
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{
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.139000Z",
"spacegroup": 216
},
{
"id": "mp-1517045",
"created_at": "2022-09-04T14:44:28.678733Z",
"structure_string": "K1 Ca1 Y1 Se1 O6\n1.0\n0.000000 -4.032950 -4.032950\n4.032950 0.000000 -4.032950\n4.032950 -4.032950 0.000000\nK Ca Y Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Se\n0.774122 0.225878 0.225878 O\n0.225878 0.774122 0.774122 O\n0.774122 0.225878 0.774122 O\n0.225878 0.774122 0.225878 O\n0.774122 0.774122 0.225878 O\n0.225878 0.225878 0.774122 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Y",
"Se",
"O"
],
"chemical_system": "Ca-K-O-Se-Y",
"density": 4.342036967017299,
"density_atomic": 0.07622571226918365,
"volume": 131.1893284077947,
"volume_molar": 7.900406018816064,
"formula_full": "K1 Ca1 Y1 Se1 O6",
"formula_reduced": "KCaYSeO6",
"formula_anonymous": "ABCDE6",
"energy": -66.67595147,
"energy_per_atom": -6.667595147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.55395147,
"band_gap": 2.0489,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.303000Z",
"spacegroup": 216
}
]
}