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{
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"elements": [
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{
"id": "mp-13836",
"created_at": "2022-09-04T14:44:30.147916Z",
"structure_string": "U2 Rh4 O12\n1.0\n4.823920 0.000000 0.000000\n0.000000 4.823920 0.000000\n0.000000 0.000000 9.440152\nU Rh O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.330024 Rh\n0.500000 0.500000 0.830024 Rh\n0.000000 0.000000 0.669976 Rh\n0.500000 0.500000 0.169976 Rh\n0.701337 0.701337 0.666752 O\n0.298663 0.298663 0.666752 O\n0.701337 0.701337 0.333248 O\n0.201337 0.798663 0.166752 O\n0.798663 0.201337 0.166752 O\n0.798663 0.201337 0.833248 O\n0.311897 0.311897 0.000000 O\n0.188103 0.811897 0.500000 O\n0.811897 0.188103 0.500000 O\n0.688103 0.688103 0.000000 O\n0.298663 0.298663 0.333248 O\n0.201337 0.798663 0.833248 O\n",
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"formula_full": "U2 Rh4 O12",
"formula_reduced": "U(RhO3)2",
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"energy": -151.68747173,
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{
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"structure_string": "Sm3 Ge4 Ru2\n1.0\n2.185283 5.491097 0.000000\n-2.185283 5.491097 0.000000\n0.000000 2.720548 7.852785\nSm Ge Ru\n3 4 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.380559 0.380559 0.697357 Sm\n0.619441 0.619441 0.302643 Sm\n0.713846 0.713846 0.919324 Ge\n0.286154 0.286154 0.080676 Ge\n0.098854 0.098854 0.597132 Ge\n0.901146 0.901146 0.402868 Ge\n0.685190 0.685190 0.638582 Ru\n0.314810 0.314810 0.361418 Ru\n",
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{
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{
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{
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{
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C\n0.759110 0.922215 0.851680 C\n0.257279 0.002436 0.731089 C\n0.242721 0.002436 0.231089 C\n0.742721 0.997564 0.268911 C\n0.757279 0.997564 0.768911 C\n0.119345 0.284171 0.647793 C\n0.380655 0.284171 0.147793 C\n0.880655 0.715829 0.352207 C\n0.619345 0.715829 0.852207 C\n0.999511 0.228615 0.622453 C\n0.500489 0.228615 0.122453 C\n0.000489 0.771385 0.377547 C\n0.499511 0.771385 0.877547 C\n0.014365 0.680059 0.654848 C\n0.485635 0.680059 0.154848 C\n0.985635 0.319941 0.345152 C\n0.514365 0.319941 0.845152 C\n0.011596 0.835712 0.578608 S\n0.488404 0.835712 0.078608 S\n0.988404 0.164288 0.421392 S\n0.511596 0.164288 0.921392 S\n0.017579 0.272542 0.856622 S\n0.482421 0.272542 0.356622 S\n0.982421 0.727458 0.143378 S\n0.517579 0.727458 0.643378 S\n0.245410 0.242171 0.621328 N\n0.254590 0.242171 0.121328 N\n0.754590 0.757829 0.378672 N\n0.745410 0.757829 0.878672 N\n0.123948 0.626545 0.691835 N\n0.376052 0.626545 0.191835 N\n0.876052 0.373455 0.308165 N\n0.623948 0.373455 0.808165 N\n0.906176 0.602650 0.681340 N\n0.593824 0.602650 0.181340 N\n0.093824 0.397350 0.318660 N\n0.406176 0.397350 0.818660 N\n0.815715 0.087331 0.011818 O\n0.684285 0.087331 0.511818 O\n0.184285 0.912669 0.988182 O\n0.315715 0.912669 0.488182 O\n0.970328 0.280069 0.932373 O\n0.529672 0.280069 0.432373 O\n0.029672 0.719931 0.067627 O\n0.470328 0.719931 0.567627 O\n0.906880 0.313961 0.805444 O\n0.593120 0.313961 0.305444 O\n0.093120 0.686039 0.194556 O\n0.406880 0.686039 0.694556 O\n0.061219 0.123296 0.871202 O\n0.438781 0.123296 0.371202 O\n0.938781 0.876704 0.128798 O\n0.561219 0.876704 0.628798 O\n0.121631 0.381001 0.833614 O\n0.378369 0.381001 0.333614 O\n0.878369 0.618999 0.166386 O\n0.621631 0.618999 0.666386 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.1418820285593123,
"density_atomic": 0.09840247706714274,
"volume": 1869.871628073465,
"volume_molar": 6.119907688798247,
"formula_full": "H108 C36 S8 N12 O20",
"formula_reduced": "H27C9S2N3O5",
"formula_anonymous": "A2B3C5D9E27",
"energy": -1020.73928456,
"energy_per_atom": -5.547496111739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.66728456,
"band_gap": 3.7474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.467000Z",
"spacegroup": 14
}
]
}