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{
"id": "mp-570534",
"created_at": "2022-09-04T14:47:27.260785Z",
"structure_string": "Nd16 Br36\n1.0\n7.156061 0.000000 0.000000\n0.000000 7.654835 0.000000\n0.000000 0.213233 29.378465\nNd Br\n16 36\ndirect\n0.477492 0.160379 0.429135 Nd\n0.040291 0.659319 0.430824 Nd\n0.970601 0.305299 0.806265 Nd\n0.522508 0.160379 0.929135 Nd\n0.457699 0.847567 0.071333 Nd\n0.024563 0.349347 0.070187 Nd\n0.493025 0.813564 0.307762 Nd\n0.542301 0.847567 0.571333 Nd\n0.482694 0.204846 0.193798 Nd\n0.506975 0.813564 0.807762 Nd\n0.029399 0.305299 0.306265 Nd\n0.975437 0.349347 0.570187 Nd\n0.022293 0.702629 0.192092 Nd\n0.959709 0.659319 0.930824 Nd\n0.977707 0.702629 0.692092 Nd\n0.517306 0.204846 0.693798 Nd\n0.238936 0.389078 0.489840 Br\n0.184760 0.978075 0.371435 Br\n0.666806 0.166773 0.101344 Br\n0.333194 0.166773 0.601344 Br\n0.192526 0.001716 0.250346 Br\n0.320122 0.511346 0.250061 Br\n0.322095 0.526582 0.128996 Br\n0.366991 0.847385 0.705464 Br\n0.118605 0.663531 0.795068 Br\n0.677905 0.526582 0.628996 Br\n0.679878 0.511346 0.750061 Br\n0.882144 0.341124 0.203724 Br\n0.881395 0.663531 0.295068 Br\n0.176705 0.669781 0.601334 Br\n0.331601 0.481203 0.370889 Br\n0.761064 0.389078 0.989840 Br\n0.770633 0.611193 0.509931 Br\n0.229367 0.611193 0.009931 Br\n0.629897 0.174752 0.295200 Br\n0.837225 0.341447 0.398079 Br\n0.312794 0.844446 0.898674 Br\n0.743616 0.110750 0.509937 Br\n0.807474 0.001716 0.750346 Br\n0.668399 0.481203 0.870889 Br\n0.162775 0.341447 0.898079 Br\n0.717322 0.890086 0.989803 Br\n0.117856 0.341124 0.703724 Br\n0.370103 0.174752 0.795200 Br\n0.815240 0.978075 0.871435 Br\n0.633009 0.847385 0.205464 Br\n0.687206 0.844446 0.398674 Br\n0.171767 0.034170 0.129852 Br\n0.282678 0.890086 0.489803 Br\n0.823295 0.669781 0.101334 Br\n0.256384 0.110750 0.009937 Br\n0.828233 0.034170 0.629852 Br\n",
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{
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"created_at": "2022-09-04T14:47:27.202647Z",
"structure_string": "Cs32 Si32\n1.0\n13.718786 0.000000 0.000000\n0.000000 13.718786 0.000000\n0.000000 0.000000 13.718786\nCs Si\n32 32\ndirect\n0.067672 0.338483 0.139876 Cs\n0.838483 0.432328 0.360124 Cs\n0.567672 0.639876 0.838483 Cs\n0.432328 0.639876 0.161517 Cs\n0.639876 0.838483 0.567672 Cs\n0.360124 0.161517 0.567672 Cs\n0.661517 0.860124 0.067672 Cs\n0.661517 0.139876 0.932328 Cs\n0.338483 0.860124 0.932328 Cs\n0.139876 0.932328 0.661517 Cs\n0.932328 0.338483 0.860124 Cs\n0.932328 0.661517 0.139876 Cs\n0.860124 0.067672 0.661517 Cs\n0.067672 0.661517 0.860124 Cs\n0.860124 0.932328 0.338483 Cs\n0.139876 0.067672 0.338483 Cs\n0.838483 0.567672 0.639876 Cs\n0.360124 0.838483 0.432328 Cs\n0.639876 0.161517 0.432328 Cs\n0.567672 0.360124 0.161517 Cs\n0.432328 0.360124 0.838483 Cs\n0.161517 0.432328 0.639876 Cs\n0.161517 0.567672 0.360124 Cs\n0.338483 0.139876 0.067672 Cs\n0.834948 0.834948 0.834948 Cs\n0.665052 0.334948 0.665052 Cs\n0.334948 0.665052 0.665052 Cs\n0.665052 0.665052 0.334948 Cs\n0.834948 0.165052 0.165052 Cs\n0.165052 0.165052 0.834948 Cs\n0.165052 0.834948 0.165052 Cs\n0.334948 0.334948 0.334948 Cs\n0.558635 0.932339 0.811908 Si\n0.558635 0.067661 0.188092 Si\n0.932339 0.811908 0.558635 Si\n0.067661 0.811908 0.441365 Si\n0.811908 0.558635 0.932339 Si\n0.188092 0.441365 0.932339 Si\n0.941365 0.688092 0.432339 Si\n0.941365 0.311908 0.567661 Si\n0.058635 0.688092 0.567661 Si\n0.311908 0.567661 0.941365 Si\n0.567661 0.058635 0.688092 Si\n0.567661 0.941365 0.311908 Si\n0.688092 0.432339 0.941365 Si\n0.432339 0.941365 0.688092 Si\n0.688092 0.567661 0.058635 Si\n0.062897 0.062897 0.062897 Si\n0.432339 0.058635 0.311908 Si\n0.188092 0.558635 0.067661 Si\n0.811908 0.441365 0.067661 Si\n0.932339 0.188092 0.441365 Si\n0.067661 0.188092 0.558635 Si\n0.441365 0.067661 0.811908 Si\n0.441365 0.932339 0.188092 Si\n0.058635 0.311908 0.432339 Si\n0.562897 0.562897 0.562897 Si\n0.937103 0.062897 0.937103 Si\n0.062897 0.937103 0.937103 Si\n0.937103 0.937103 0.062897 Si\n0.562897 0.437103 0.437103 Si\n0.437103 0.437103 0.562897 Si\n0.437103 0.562897 0.437103 Si\n0.311908 0.432339 0.058635 Si\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Cs",
"Si"
],
"chemical_system": "Cs-Si",
"density": 3.313244603919191,
"density_atomic": 0.024787511532201937,
"volume": 2581.945344406854,
"volume_molar": 24.295059841632426,
"formula_full": "Cs32 Si32",
"formula_reduced": "CsSi",
"formula_anonymous": "AB",
"energy": -203.83580094,
"energy_per_atom": -3.1849343896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.10780094,
"band_gap": 1.5634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.201000Z",
"spacegroup": 218
},
{
"id": "mp-25236",
"created_at": "2022-09-04T14:47:27.189151Z",
"structure_string": "Fe1 O2\n1.0\n4.996345 -1.495854 0.000000\n4.996345 1.495854 0.000000\n4.548502 0.000000 2.551896\nFe O\n1 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.767916 0.767916 0.767916 O\n0.232084 0.232084 0.232084 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.8240681117315054,
"density_atomic": 0.07864781505114608,
"volume": 38.144734193175566,
"volume_molar": 7.6570986188029435,
"formula_full": "Fe1 O2",
"formula_reduced": "FeO2",
"formula_anonymous": "AB2",
"energy": -21.81192237,
"energy_per_atom": -7.270640790000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.18192237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9946057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.167000Z",
"spacegroup": 166
}
]
}