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"structure_string": "Si12 H1 N8\n1.0\n6.718998 0.000000 0.000000\n0.000000 6.718998 0.000000\n0.000000 -0.000000 6.718950\nSi H N\n12 1 8\ndirect\n0.500000 0.178166 0.182367 Si\n0.821835 0.821835 0.504199 Si\n0.178166 0.821835 0.504199 Si\n0.821835 0.178166 0.504199 Si\n0.178166 0.500000 0.182367 Si\n0.821832 0.500000 0.826035 Si\n0.178166 0.178166 0.504199 Si\n0.821834 0.500000 0.182367 Si\n0.500000 0.178168 0.826035 Si\n0.500000 0.821834 0.182367 Si\n0.500000 0.821832 0.826035 Si\n0.178168 0.500000 0.826035 Si\n0.500000 0.500000 0.504355 H\n0.722137 0.277864 0.726337 N\n0.722130 0.277870 0.282070 N\n0.722137 0.722137 0.726337 N\n0.277870 0.722130 0.282070 N\n0.277864 0.277864 0.726337 N\n0.277864 0.722137 0.726337 N\n0.277870 0.277870 0.282070 N\n0.722130 0.722130 0.282070 N\n",
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"structure_string": "Li3 Fe2 C4 O12\n1.0\n5.371671 -0.120639 -0.131608\n-2.547158 -5.446504 0.127012\n-2.221506 0.514100 -7.983189\nLi Fe C O\n3 2 4 12\ndirect\n0.445081 0.893298 0.342290 Li\n0.171499 -0.036709 0.677010 Li\n0.250567 0.488941 0.844215 Li\n0.672530 0.487568 0.486417 Fe\n0.881722 0.037226 0.011279 Fe\n0.356500 0.429964 0.208049 C\n0.930487 0.903601 0.302159 C\n0.721286 0.109291 0.699260 C\n0.735513 0.611547 0.790599 C\n0.973978 0.122371 0.757356 O\n0.564571 0.064172 0.802890 O\n0.955919 0.617092 0.747585 O\n0.627414 0.141944 0.544470 O\n0.313428 0.518917 0.334648 O\n0.581545 0.392412 0.235986 O\n0.716707 0.943979 0.218994 O\n0.130204 0.946235 0.232052 O\n0.499381 0.530138 0.676170 O\n0.175981 0.377727 0.063344 O\n0.941784 0.824985 0.451504 O\n0.739612 0.684984 0.933981 O\n",
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"created_at": "2022-09-04T14:38:27.103793Z",
"updated_at": "2022-09-04T14:38:27.103826Z",
"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sm",
"Ga",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ga-Sm",
"density": 8.12747981382057,
"density_atomic": 0.07895161401664319,
"volume": 265.985695942494,
"volume_molar": 7.627634767201236,
"formula_full": "Sm2 Ga2 Fe15 C2",
"formula_reduced": "Sm2Ga2Fe15C2",
"formula_anonymous": "A2B2C2D15",
"energy_above_hull": 3.965090709523809,
"spacegroup": 8
}
]
}