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"structure_string": "Nd2 Fe17\n1.0\n6.270392 0.033150 0.787033\n0.698517 6.231451 0.787033\n0.036878 0.033150 6.319483\nNd Fe\n2 17\ndirect\n0.655239 0.655239 0.655238 Nd\n0.344761 0.344761 0.344761 Nd\n0.334884 0.334884 0.848447 Fe\n0.334884 0.848448 0.334883 Fe\n0.848448 0.334884 0.334883 Fe\n0.151553 0.665116 0.665115 Fe\n0.665116 0.665116 0.151551 Fe\n0.665116 0.151552 0.665116 Fe\n0.287100 -0.000000 0.712900 Fe\n0.090982 0.090982 0.090982 Fe\n0.712901 -0.000000 0.287099 Fe\n0.000000 0.287099 0.712900 Fe\n0.287100 0.712901 -0.000001 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.909018 0.909017 0.909016 Fe\n0.712901 0.287099 -0.000001 Fe\n0.000000 0.712901 0.287099 Fe\n",
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{
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{
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"structure_string": "Nd2 Co17\n1.0\n6.254643 0.014084 0.737274\n0.657110 6.220046 0.737274\n0.015615 0.014084 6.297928\nNd Co\n2 17\ndirect\n0.655254 0.655253 0.655253 Nd\n0.344746 0.344746 0.344746 Nd\n0.343240 0.343239 0.851683 Co\n0.343240 0.851683 0.343239 Co\n0.851683 0.343239 0.343239 Co\n0.148317 0.656760 0.656760 Co\n0.656760 0.656760 0.148316 Co\n0.656761 0.148316 0.656760 Co\n0.285280 -0.000001 0.714721 Co\n0.096089 0.096089 0.096089 Co\n0.714721 -0.000001 0.285279 Co\n0.000001 0.285279 0.714721 Co\n0.285279 0.714721 -0.000001 Co\n-0.000000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 -0.000000 0.500000 Co\n0.903911 0.903910 0.903910 Co\n0.714721 0.285279 -0.000001 Co\n0.000000 0.714721 0.285279 Co\n",
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"created_at": "2022-09-04T14:37:30.904752Z",
"updated_at": "2022-09-04T14:37:30.904783Z",
"structure_string": "B13 N2\n1.0\n4.673687 0.007467 2.318106\n1.440975 4.446010 2.318106\n0.010253 0.007467 5.216978\nB N\n13 2\ndirect\n0.196456 0.679621 0.196455 B\n0.196455 0.196456 0.679621 B\n0.679621 0.196456 0.196455 B\n0.320379 0.803546 0.803546 B\n0.803545 0.320380 0.803546 B\n0.803546 0.803546 0.320379 B\n0.996110 0.668534 0.996111 B\n0.996111 0.996111 0.668533 B\n0.668533 0.996111 0.996111 B\n0.331468 0.003891 0.003890 B\n0.003891 0.331467 0.003890 B\n0.003890 0.003891 0.331468 B\n0.500000 0.500001 0.500000 B\n0.615248 0.615248 0.615248 N\n0.384753 0.384753 0.384753 N\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.5871275511035234,
"density_atomic": 0.13864836590782353,
"volume": 108.18735512521171,
"volume_molar": 4.343463206774215,
"formula_full": "B13 N2",
"formula_reduced": "B13N2",
"formula_anonymous": "A2B13",
"energy_above_hull": 5.658276005555556,
"spacegroup": 166
}
]
}