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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.923134 -0.089140 -0.367774\n-0.738019 4.298334 -0.126764\n-0.465087 -0.064299 13.092116\nH Pb C O\n12 1 8 4\ndirect\n0.534230 0.273074 0.567060 H\n0.085086 0.111352 0.560451 H\n0.081375 0.155365 0.161089 H\n0.653471 0.106004 0.193539 H\n0.405852 0.724505 0.468357 H\n0.347448 0.220436 0.359274 H\n0.231836 0.681428 0.262046 H\n0.802871 0.623384 0.292900 H\n0.994463 0.638181 0.067644 H\n0.575148 0.602440 0.104367 H\n-0.041493 0.624528 0.480507 H\n0.906115 0.120616 0.377936 H\n-0.005572 0.876777 0.826367 Pb\n0.261024 0.502821 0.666173 C\n0.274021 0.333116 0.565086 C\n0.190786 0.523576 0.471455 C\n0.117449 0.322166 0.370750 C\n0.010384 0.497812 0.276278 C\n0.878834 0.284142 0.179192 C\n0.771663 0.466346 0.086163 C\n0.608055 0.262673 0.990466 C\n0.047005 0.376741 0.725419 O\n0.446570 0.775304 0.688733 O\n0.688015 0.346541 0.901642 O\n0.391761 0.012634 -0.000386 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.875007763954805,
"density_atomic": 0.1140925379228939,
"volume": 219.12037767882347,
"volume_molar": 5.278295031064949,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.5315517928,
"spacegroup": 1
},
{
"id": "jvasp-28865",
"created_at": "2022-09-04T14:37:41.614744Z",
"updated_at": "2022-09-04T14:37:41.614772Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.470507 0.000000 0.000000\n-1.735254 3.006238 -0.000041\n0.000000 -0.000789 35.729645\nTe Mo W S\n6 2 2 2\ndirect\n0.333313 0.666627 0.717678 Te\n0.666701 0.333399 0.043062 Te\n0.666591 0.333179 0.411320 Te\n0.666656 0.333308 0.147046 Te\n0.666769 0.333534 0.514849 Te\n0.333374 0.666747 0.613738 Te\n0.333279 0.666555 0.463116 Mo\n0.666667 0.333334 0.279053 Mo\n0.333288 0.666575 0.094987 W\n0.666784 0.333567 0.665773 W\n0.333280 0.666559 0.320536 S\n0.333309 0.666619 0.237591 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.188665667106423,
"density_atomic": 0.03219113283197048,
"volume": 372.7734610222307,
"volume_molar": 18.707452115568724,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.3974882,
"spacegroup": 156
}
]
}