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{
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"structure_string": "Mn4 O7 F1\n1.0\n4.382631 -0.016427 -0.014610\n-0.011590 4.877240 -0.004253\n0.116160 -0.001842 5.420290\nMn O F\n4 7 1\ndirect\n0.989860 0.265790 0.145689 Mn\n0.988883 0.746816 0.838089 Mn\n0.495846 0.244206 0.647030 Mn\n0.511497 0.742888 0.364757 Mn\n0.767379 0.078878 0.885709 O\n0.768275 0.584315 0.116335 O\n0.731419 0.575284 0.613552 O\n0.736499 0.079490 0.385629 O\n0.266169 0.916701 0.614092 O\n0.269548 0.418806 0.385061 O\n0.231785 0.424191 0.884812 O\n0.242836 0.922633 0.119245 F\n",
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"structure_string": "Mn8 O14 F2\n1.0\n4.381567 -5.412545 -0.019271\n4.381567 5.412545 -0.019271\n-0.021161 0.000000 4.883059\nMn O F\n8 14 2\ndirect\n0.426938 0.064540 0.272163 Mn\n0.073547 0.427975 0.741890 Mn\n0.935235 0.079906 0.232823 Mn\n0.579906 0.435236 0.732823 Mn\n0.421333 0.584563 0.253964 Mn\n0.084563 0.921333 0.753964 Mn\n0.564540 0.926938 0.772164 Mn\n0.927976 0.573547 0.241890 Mn\n0.941196 0.826694 0.073918 O\n0.825319 0.440878 0.910839 O\n0.940878 0.325319 0.410839 O\n0.439775 0.826442 0.434788 O\n0.326443 0.939774 0.934788 O\n0.673398 0.559692 0.412375 O\n0.556544 0.673949 0.923801 O\n0.058153 0.673178 0.575117 O\n0.560100 0.173541 0.591025 O\n0.173178 0.558153 0.075117 O\n0.673540 0.060100 0.091025 O\n0.173948 0.056544 0.423801 O\n0.059692 0.173397 0.912375 O\n0.326694 0.441196 0.573918 O\n0.438074 0.319040 0.077298 F\n0.819041 0.938074 0.577298 F\n",
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"chemical_system": "C-Zr",
"density": 5.175364207566751,
"density_atomic": 0.06038041812104535,
"volume": 33.12332147138458,
"volume_molar": 9.973665216970414,
"formula_full": "Zr1 C1",
"formula_reduced": "ZrC",
"formula_anonymous": "AB",
"energy_above_hull": 3.2677672500000003,
"spacegroup": 216
}
]
}