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"structure_string": "Ba3 Zr2 S7\n1.0\n4.921620 0.000000 -0.946609\n-0.182068 4.918251 -0.946609\n0.018140 0.018824 13.361886\nBa Zr S\n3 2 7\ndirect\n0.818874 0.818874 0.637750 Ba\n0.181125 0.181125 0.362250 Ba\n0.000000 0.000000 0.000000 Ba\n0.600088 0.600088 0.200175 Zr\n0.399913 0.399912 0.799825 Zr\n0.500000 0.500000 -0.000000 S\n0.698305 0.698305 0.396611 S\n0.301694 0.301694 0.603389 S\n0.595880 0.095880 0.191759 S\n0.095880 0.595880 0.191759 S\n0.904120 0.404119 0.808241 S\n0.404119 0.904119 0.808241 S\n",
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"created_at": "2022-09-04T14:37:31.410565Z",
"updated_at": "2022-09-04T14:37:31.410576Z",
"structure_string": "Ba3 Yb4 O9\n1.0\n5.747166 0.004539 7.040973\n2.511930 5.169156 7.040972\n0.007247 0.004541 9.088738\nYb Ba O\n4 3 9\ndirect\n0.432993 0.432993 0.432991 Yb\n0.874202 0.874202 0.874200 Yb\n0.753618 0.753618 0.753616 Yb\n0.312650 0.312650 0.312650 Yb\n0.009947 0.009947 0.009947 Ba\n0.174993 0.174993 0.174992 Ba\n0.587339 0.587339 0.587338 Ba\n0.461083 0.601165 0.048761 O\n0.601165 0.048762 0.461082 O\n0.048762 0.461083 0.601164 O\n0.595752 0.714828 0.144079 O\n0.714828 0.144080 0.595750 O\n0.144081 0.595752 0.714826 O\n0.035601 0.590775 0.151715 O\n0.151716 0.035601 0.590774 O\n0.590775 0.151716 0.035601 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Yb",
"Ba",
"O"
],
"chemical_system": "Ba-O-Yb",
"density": 7.68938301745172,
"density_atomic": 0.05936091803441915,
"volume": 269.5376104312057,
"volume_molar": 10.144958938317282,
"formula_full": "Ba3 Yb4 O9",
"formula_reduced": "Ba3Yb4O9",
"formula_anonymous": "A3B4C9",
"energy_above_hull": 1.222513888125,
"spacegroup": 146
}
]
}