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"structure_string": "Rb4 Cl4 O16\n1.0\n5.781244 -0.000000 0.000000\n-0.000000 7.425734 0.000000\n0.000000 0.000000 9.157277\nRb Cl O\n4 4 16\ndirect\n0.250000 0.163052 0.181081 Rb\n0.749999 0.663051 0.318919 Rb\n0.250000 0.336948 0.681081 Rb\n0.749999 0.836948 0.818919 Rb\n0.250000 0.689741 0.069793 Cl\n0.749999 0.310258 0.930207 Cl\n0.749999 0.189742 0.430207 Cl\n0.250000 0.810258 0.569793 Cl\n0.250000 0.936251 0.691845 O\n0.749999 0.063748 0.308156 O\n0.749999 0.436251 0.808156 O\n0.250000 0.563748 0.191845 O\n0.544660 0.304297 0.420745 O\n0.749999 0.406320 0.068023 O\n0.250000 0.593680 0.931977 O\n0.044661 0.804297 0.079255 O\n0.544660 0.195703 0.920746 O\n0.955339 0.304297 0.420745 O\n0.455339 0.695702 0.579255 O\n0.955339 0.195703 0.920746 O\n0.455339 0.804297 0.079255 O\n0.044661 0.695702 0.579255 O\n0.749999 0.093680 0.568023 O\n0.250000 0.906320 0.431977 O\n",
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"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.805659757916667,
"spacegroup": 14
},
{
"id": "jvasp-43991",
"created_at": "2022-09-04T14:35:56.277384Z",
"updated_at": "2022-09-04T14:35:56.277395Z",
"structure_string": "Mn8 O4 F12\n1.0\n0.000000 -0.000000 -6.332472\n4.964092 4.964092 0.000000\n4.613290 -4.613290 3.166237\nMn O F\n8 4 12\ndirect\n0.017990 0.000000 -0.000000 Mn\n0.482010 0.000000 -0.000000 Mn\n0.492875 0.000000 0.485749 Mn\n0.750000 0.500000 -0.000000 Mn\n0.007124 -0.000000 0.514251 Mn\n0.250000 0.500000 -0.000000 Mn\n0.750000 0.500000 0.500000 Mn\n0.250000 0.500000 0.500000 Mn\n0.904340 0.500000 0.308679 O\n0.595659 0.500000 0.691321 O\n0.347063 0.000000 0.194129 O\n0.152936 -0.000000 0.805871 O\n0.250000 0.803794 0.500000 F\n0.847357 0.000000 0.194715 F\n0.995874 0.304161 -0.000000 F\n0.504126 0.304161 -0.000000 F\n0.250000 0.196205 0.500000 F\n0.995874 0.695838 -0.000000 F\n0.504126 0.695838 -0.000000 F\n0.750000 0.196205 0.500000 F\n0.400784 0.500000 0.301570 F\n0.652642 0.000000 0.805285 F\n0.099215 0.500000 0.698430 F\n0.750000 0.803794 0.500000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1879295140095065,
"density_atomic": 0.08274797796542985,
"volume": 290.03729867606717,
"volume_molar": 7.277689326155993,
"formula_full": "Mn8 O4 F12",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.5589698050431036,
"spacegroup": 65
}
]
}