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"volume": 340.8486565916509,
"volume_molar": 8.552660782715932,
"formula_full": "Ba4 Na2 Ni6 O12",
"formula_reduced": "Ba2Na(NiO2)3",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 1.5114924283333333,
"spacegroup": 69
},
{
"id": "jvasp-56628",
"created_at": "2022-09-04T14:38:31.069884Z",
"updated_at": "2022-09-04T14:38:31.069902Z",
"structure_string": "Fe4 Te4 O12 F4\n1.0\n0.000000 5.093194 0.016154\n5.051628 0.000000 0.000000\n0.000000 -3.508440 -12.469576\nFe Te O F\n4 4 12 4\ndirect\n0.110588 0.759797 0.073096 Fe\n0.889412 0.240203 0.926904 Fe\n0.889412 0.259797 0.426904 Fe\n0.110588 0.740203 0.573096 Fe\n0.319283 0.787173 0.830972 Te\n0.319283 0.712828 0.330972 Te\n0.680717 0.287173 0.669029 Te\n0.680717 0.212827 0.169029 Te\n0.063877 0.584066 0.201823 O\n0.936123 0.084066 0.298177 O\n0.867271 0.431296 0.569174 O\n0.132728 0.568705 0.430827 O\n0.550214 0.096876 0.837910 O\n0.936123 0.415935 0.798177 O\n0.449786 0.596876 0.662090 O\n0.867271 0.068704 0.069174 O\n0.063877 0.915935 0.701823 O\n0.132728 0.931296 0.930827 O\n0.550214 0.403124 0.337910 O\n0.449785 0.903124 0.162090 O\n0.247981 0.067542 0.515446 F\n0.247981 0.432458 0.015446 F\n0.752019 0.567542 0.984555 F\n0.752019 0.932459 0.484554 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Te",
"O",
"F"
],
"chemical_system": "F-Fe-O-Te",
"density": 5.189553910039793,
"density_atomic": 0.0748730811638602,
"volume": 320.5424383093819,
"volume_molar": 8.043132012719642,
"formula_full": "Fe4 Te4 O12 F4",
"formula_reduced": "FeTeO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.868434008194444,
"spacegroup": 14
}
]
}