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{
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{
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{
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{
"id": "mp-641743",
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"structure_string": "Yb11 Sm4 Se22\n1.0\n2.114797 21.282730 0.000000\n-2.114797 21.282730 0.000000\n0.000000 1.561256 11.796264\nYb Sm Se\n11 4 22\ndirect\n0.062799 0.062799 0.162823 Yb\n0.937201 0.937201 0.837177 Yb\n0.201290 0.201290 0.522817 Yb\n0.461197 0.461197 0.201705 Yb\n0.733369 0.733369 0.861407 Yb\n0.661122 0.661122 0.180737 Yb\n0.266631 0.266631 0.138593 Yb\n0.000000 0.000000 0.500000 Yb\n0.798710 0.798710 0.477183 Yb\n0.338878 0.338878 0.819263 Yb\n0.538803 0.538803 0.798295 Yb\n0.374511 0.374511 0.159231 Sm\n0.109105 0.109105 0.498138 Sm\n0.625489 0.625489 0.840769 Sm\n0.890895 0.890895 0.501862 Sm\n0.859127 0.859127 0.988394 Se\n0.264071 0.264071 0.379183 Se\n0.275347 0.275347 0.896429 Se\n0.999876 0.999876 0.735576 Se\n0.000124 0.000124 0.264424 Se\n0.140873 0.140873 0.011606 Se\n0.551706 0.551706 0.504813 Se\n0.735929 0.735929 0.620817 Se\n0.724653 0.724653 0.103571 Se\n0.911607 0.911607 0.251845 Se\n0.834472 0.834472 0.667316 Se\n0.435078 0.435078 0.993770 Se\n0.412141 0.412141 0.673565 Se\n0.587859 0.587859 0.326435 Se\n0.165528 0.165528 0.332684 Se\n0.820325 0.820325 0.161752 Se\n0.646783 0.646783 0.586924 Se\n0.353217 0.353217 0.413076 Se\n0.448294 0.448294 0.495187 Se\n0.179675 0.179675 0.838248 Se\n0.088393 0.088393 0.748155 Se\n0.564922 0.564922 0.006230 Se\n",
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{
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"id": "mp-1219093",
"created_at": "2022-09-04T14:45:07.854146Z",
"structure_string": "Sm4 U8 Se20\n1.0\n7.774608 0.000000 0.000000\n0.000000 8.302670 0.000000\n0.000000 0.000000 12.319053\nSm U Se\n4 8 20\ndirect\n0.025392 0.502393 0.820440 Sm\n0.974608 0.002393 0.179560 Sm\n0.525392 0.002393 0.679560 Sm\n0.474608 0.502393 0.320440 Sm\n0.576312 0.248462 0.992826 U\n0.923688 0.248462 0.492826 U\n0.423688 0.748462 0.007174 U\n0.076312 0.748462 0.507174 U\n0.476502 0.000224 0.320467 U\n0.523498 0.500224 0.679533 U\n0.976502 0.500224 0.179533 U\n0.023498 0.000224 0.820467 U\n0.335684 0.043469 0.098851 Se\n0.170545 0.453135 0.596168 Se\n0.664316 0.543469 0.901149 Se\n0.829455 0.953135 0.403832 Se\n0.670545 0.953135 0.903832 Se\n0.835684 0.543469 0.401149 Se\n0.329455 0.453135 0.096168 Se\n0.164316 0.043469 0.598851 Se\n0.960961 0.251412 0.999945 Se\n0.539039 0.251412 0.499945 Se\n0.039039 0.751412 0.000055 Se\n0.460961 0.751412 0.500055 Se\n0.330435 0.250174 0.813802 Se\n0.169565 0.250174 0.313802 Se\n0.669565 0.750174 0.186198 Se\n0.830435 0.750174 0.686198 Se\n0.696500 0.250730 0.217339 Se\n0.803500 0.250730 0.717339 Se\n0.303500 0.750730 0.782661 Se\n0.196500 0.750730 0.282661 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"U",
"Se"
],
"chemical_system": "Se-Sm-U",
"density": 8.53009508088158,
"density_atomic": 0.04024170537173325,
"volume": 795.1949278590359,
"volume_molar": 14.964924335016123,
"formula_full": "Sm4 U8 Se20",
"formula_reduced": "SmU2Se5",
"formula_anonymous": "AB2C5",
"energy": -232.58965479,
"energy_per_atom": -7.2684267121875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.14965479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.227000Z",
"spacegroup": 33
}
]
}