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0.891821 0.221556 S\n0.000000 0.391821 0.778444 S\n0.500000 0.399074 0.263238 S\n0.500000 0.728964 0.984243 S\n0.500000 0.228964 0.015757 S\n0.500000 0.899074 0.736762 S\n","nsites":16,"nelements":3,"elements":["Ba","Hg","S"],"chemical_system":"Ba-Hg-S","density":5.7062505005785225,"density_atomic":0.034188882133859705,"volume":467.98839275748213,"volume_molar":17.61432484519826,"formula_full":"Ba4 Hg4 S8","formula_reduced":"BaHgS2","formula_anonymous":"ABC2","energy":-64.49079978,"energy_per_atom":-4.03067498625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-60.46679978,"band_gap":1.1569,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015756,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.046000Z","spacegroup":26}]}