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"structure_string": "Ba6 Nb2 Ir1 Cl2 O12\n1.0\n5.983886 -0.000000 -0.000000\n-2.991943 5.182197 0.000000\n-0.000000 0.000000 15.015355\nBa Nb Ir Cl O\n6 2 1 2 12\ndirect\n0.333334 0.666667 0.366378 Ba\n0.333334 0.666667 0.790653 Ba\n0.666668 0.333333 0.633622 Ba\n0.666668 0.333333 0.928517 Ba\n0.333334 0.666667 0.071483 Ba\n0.666668 0.333333 0.209347 Ba\n0.000000 0.000000 0.813913 Nb\n0.000000 0.000000 0.186087 Nb\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333333 0.419673 Cl\n0.333334 0.666667 0.580328 Cl\n0.689207 0.844603 0.917129 O\n0.844604 0.155397 0.082872 O\n0.310795 0.155397 0.082872 O\n0.163971 0.836030 0.242406 O\n0.844604 0.689206 0.082872 O\n0.155397 0.310794 0.917129 O\n0.836030 0.672059 0.757594 O\n0.163971 0.327942 0.242406 O\n0.327942 0.163971 0.757594 O\n0.672060 0.836030 0.242406 O\n0.836030 0.163971 0.757594 O\n0.155398 0.844603 0.917129 O\n",
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"O"
],
"chemical_system": "Ba-Ni-O-Sb",
"density": 6.561981670161391,
"density_atomic": 0.06907075940598414,
"volume": 434.3371964924547,
"volume_molar": 8.718799115271135,
"formula_full": "Ba6 Ni2 Sb4 O18",
"formula_reduced": "Ba3NiSb2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 1.9473542673333333,
"spacegroup": 194
},
{
"id": "jvasp-57257",
"created_at": "2022-09-04T14:38:33.066305Z",
"updated_at": "2022-09-04T14:38:33.066331Z",
"structure_string": "Ba6 Ni5 O15\n1.0\n7.189962 -0.000645 0.259260\n0.250056 7.185612 0.259260\n-0.000668 -0.000645 7.194635\nBa Ni O\n6 5 15\ndirect\n0.334554 0.665446 0.000000 Ba\n-0.000000 0.334554 0.665447 Ba\n0.665446 0.000001 0.334554 Ba\n0.148158 0.851842 0.500000 Ba\n0.500000 0.148159 0.851843 Ba\n0.851842 0.500000 0.148158 Ba\n0.500000 0.500000 0.500000 Ni\n0.710525 0.710525 0.710525 Ni\n0.289475 0.289475 0.289475 Ni\n0.905057 0.905058 0.905058 Ni\n0.094942 0.094943 0.094943 Ni\n0.766158 0.628484 0.472486 O\n0.233842 0.527515 0.371517 O\n0.527514 0.371517 0.233842 O\n0.371517 0.233842 0.527515 O\n0.000000 0.854021 0.145979 O\n0.854021 0.145980 0.000000 O\n0.331675 0.036564 0.193376 O\n0.963436 0.668326 0.806625 O\n0.668325 0.806625 0.963437 O\n0.806625 0.963437 0.668325 O\n0.193375 0.331675 0.036564 O\n0.472486 0.766159 0.628484 O\n0.036564 0.193376 0.331676 O\n0.145979 0.000001 0.854021 O\n0.628483 0.472486 0.766159 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O",
"density": 6.064011988444877,
"density_atomic": 0.06994715550171833,
"volume": 371.70918264662356,
"volume_molar": 8.60955776800968,
"formula_full": "Ba6 Ni5 O15",
"formula_reduced": "Ba6(NiO3)5",
"formula_anonymous": "A5B6C15",
"energy_above_hull": 1.8879496276923076,
"spacegroup": 155
}
]
}