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{
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"created_at": "2022-09-04T14:36:08.994479Z",
"updated_at": "2022-09-04T14:36:08.994499Z",
"structure_string": "Sc8 Pb4 S16\n1.0\n3.766233 -0.000000 0.000000\n0.000000 11.735033 0.000000\n0.000000 0.000000 13.732471\nSc Pb S\n8 4 16\ndirect\n0.749999 0.582811 0.096397 Sc\n0.250000 0.417189 0.903602 Sc\n0.749999 0.082811 0.403602 Sc\n0.250000 0.917189 0.596397 Sc\n0.250000 0.943251 0.110843 Sc\n0.749999 0.056749 0.889157 Sc\n0.250000 0.443251 0.389157 Sc\n0.749999 0.556749 0.610843 Sc\n0.250000 0.259700 0.171057 Pb\n0.250000 0.759699 0.328943 Pb\n0.749999 0.240300 0.671057 Pb\n0.749999 0.740300 0.828943 Pb\n0.250000 0.702771 0.656498 S\n0.749999 0.297228 0.343502 S\n0.250000 0.911947 0.927446 S\n0.749999 0.878428 0.471051 S\n0.250000 0.121572 0.528949 S\n0.749999 0.378428 0.028949 S\n0.250000 0.621572 0.971051 S\n0.749999 0.468254 0.784293 S\n0.250000 0.531746 0.215707 S\n0.749999 0.968254 0.715707 S\n0.250000 0.031746 0.284293 S\n0.749999 0.588053 0.427446 S\n0.250000 0.411947 0.572554 S\n0.749999 0.088053 0.072554 S\n0.749999 0.797228 0.156498 S\n0.250000 0.202771 0.843502 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sc",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sc",
"density": 4.655192217608329,
"density_atomic": 0.04613365262831174,
"volume": 606.9322155258241,
"volume_molar": 13.05368297741132,
"formula_full": "Sc8 Pb4 S16",
"formula_reduced": "Sc2PbS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.885084474285714,
"spacegroup": 62
},
{
"id": "jvasp-44376",
"created_at": "2022-09-04T14:36:37.103583Z",
"updated_at": "2022-09-04T14:36:37.103619Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 5.2963428496266785,
"density_atomic": 0.10356291762449248,
"volume": 270.3670449062169,
"volume_molar": 5.814958576037426,
"formula_full": "Li4 Fe6 Sb2 O16",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.757428614285714,
"spacegroup": 186
}
]
}