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{
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{
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{
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{
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{
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{
"id": "mp-1207505",
"created_at": "2022-09-04T14:43:03.479074Z",
"structure_string": "Zr2 Ge1 Sb2\n1.0\n3.004610 0.000000 0.000000\n0.000000 3.004610 0.000000\n0.000000 0.000000 14.716162\nZr Ge Sb\n2 1 2\ndirect\n0.500000 0.500000 0.184196 Zr\n0.500000 0.500000 0.815804 Zr\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.610871 Sb\n0.500000 0.500000 0.389129 Sb\n",
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{
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"structure_string": "Sm1 Ho1 Hg2\n1.0\n0.000000 3.759567 3.759567\n3.759567 0.000000 3.759567\n3.759567 3.759567 0.000000\nSm Ho Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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{
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"id": "mp-669330",
"created_at": "2022-09-04T14:42:13.539843Z",
"structure_string": "K4 Ce8 Cu4 Se24\n1.0\n0.000000 5.785375 22.226168\n4.132306 0.000000 22.226168\n4.132306 5.785375 0.000000\nK Ce Cu Se\n4 8 4 24\ndirect\n0.997579 0.502421 0.502421 K\n0.747579 0.252421 0.252421 K\n0.252421 0.747579 0.747579 K\n0.502421 0.997579 0.997579 K\n0.662139 0.662139 0.337861 Ce\n0.837559 0.837559 0.162441 Ce\n0.087559 0.087559 0.412441 Ce\n0.412441 0.412441 0.087559 Ce\n0.912139 0.912139 0.587862 Ce\n0.162441 0.162441 0.837559 Ce\n0.337861 0.337861 0.662139 Ce\n0.587861 0.587861 0.912139 Ce\n0.163399 0.163399 0.336601 Cu\n0.086601 0.086601 0.913399 Cu\n0.913399 0.913399 0.086601 Cu\n0.336601 0.336601 0.163399 Cu\n0.364617 0.863939 0.638852 Se\n0.443918 0.664964 0.334173 Se\n0.153013 0.444905 0.052974 Se\n0.349108 0.052974 0.444905 Se\n0.096987 0.805095 0.197026 Se\n0.638852 0.132591 0.364617 Se\n0.693054 0.915827 0.585036 Se\n0.900892 0.197026 0.805095 Se\n0.117409 0.611148 0.386061 Se\n0.556946 0.334173 0.664964 Se\n0.806082 0.585036 0.915827 Se\n0.444905 0.153013 0.349108 Se\n0.915827 0.693054 0.806082 Se\n0.386061 0.885383 0.117409 Se\n0.863939 0.364617 0.132591 Se\n0.197026 0.900892 0.096987 Se\n0.585036 0.806082 0.693054 Se\n0.664964 0.443918 0.556946 Se\n0.132591 0.638852 0.863939 Se\n0.611148 0.117409 0.885383 Se\n0.885383 0.386061 0.611148 Se\n0.805095 0.096987 0.900892 Se\n0.052974 0.349108 0.153013 Se\n0.334173 0.556946 0.443918 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Ce",
"Cu",
"Se"
],
"chemical_system": "Ce-Cu-K-Se",
"density": 5.354106254808505,
"density_atomic": 0.037639289301183945,
"volume": 1062.719321821568,
"volume_molar": 15.999613360953054,
"formula_full": "K4 Ce8 Cu4 Se24",
"formula_reduced": "KCe2CuSe6",
"formula_anonymous": "ABC2D6",
"energy": -212.43496094,
"energy_per_atom": -5.3108740235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.10696094,
"band_gap": 0.0839999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0157812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.294000Z",
"spacegroup": 70
}
]
}