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Cd\n0.041495 0.041495 0.041495 Cd\n0.724260 0.724260 0.724260 Cd\n0.541495 0.541495 0.541495 Cd\n0.778739 0.851742 0.236028 Hg\n0.236028 0.778739 0.851742 Hg\n0.387495 0.049710 0.502141 Hg\n0.887495 0.002141 0.549710 Hg\n0.549710 0.887495 0.002141 Hg\n0.851742 0.236028 0.778739 Hg\n0.049710 0.502141 0.387495 Hg\n0.736028 0.351742 0.278739 Hg\n0.351742 0.278739 0.736028 Hg\n0.002141 0.549710 0.887495 Hg\n0.278739 0.736028 0.351742 Hg\n0.502141 0.387495 0.049710 Hg\n0.423644 0.373644 0.984989 C\n0.507386 0.000610 0.578630 C\n0.795375 0.388894 0.337064 C\n0.373644 0.984989 0.423644 C\n0.772625 0.251019 0.192504 C\n0.272625 0.692504 0.751019 C\n0.923644 0.484989 0.873644 C\n0.251019 0.192504 0.772625 C\n0.337064 0.795375 0.388894 C\n0.078630 0.500610 0.007386 C\n0.837064 0.888894 0.295375 C\n0.888894 0.295375 0.837064 C\n0.751019 0.272625 0.692504 C\n0.500610 0.007386 0.078630 C\n0.388894 0.337064 0.795375 C\n0.007386 0.078630 0.500610 C\n0.578630 0.507386 0.000610 C\n0.000610 0.578630 0.507386 C\n0.692504 0.751019 0.272625 C\n0.295375 0.837064 0.888894 C\n0.484989 0.873644 0.923644 C\n0.873644 0.923644 0.484989 C\n0.192504 0.772625 0.251019 C\n0.984989 0.423644 0.373644 C\n0.860859 0.133176 0.755260 S\n0.380534 0.955436 0.001575 S\n0.255260 0.633176 0.360859 S\n0.880534 0.501575 0.455436 S\n0.898415 0.013544 0.645393 S\n0.455436 0.880534 0.501575 S\n0.133176 0.755260 0.860859 S\n0.145393 0.513544 0.398415 S\n0.908209 0.312242 0.249559 S\n0.955436 0.001575 0.380534 S\n0.749559 0.812242 0.408209 S\n0.513544 0.398415 0.145393 S\n0.312242 0.249559 0.908209 S\n0.013544 0.645393 0.898415 S\n0.633176 0.360859 0.255260 S\n0.755260 0.860859 0.133176 S\n0.812242 0.408209 0.749559 S\n0.408209 0.749559 0.812242 S\n0.360859 0.255260 0.633176 S\n0.645393 0.898415 0.013544 S\n0.001575 0.380534 0.955436 S\n0.501575 0.455436 0.880534 S\n0.398415 0.145393 0.513544 S\n0.249559 0.908209 0.312242 S\n0.555404 0.817393 0.868735 N\n0.717746 0.440992 0.400052 N\n0.082168 0.127418 0.399872 N\n0.369463 0.646348 0.674675 N\n0.399872 0.082168 0.127418 N\n0.174675 0.146348 0.869463 N\n0.400052 0.717746 0.440992 N\n0.317393 0.055404 0.368735 N\n0.055404 0.368735 0.317393 N\n0.217746 0.900052 0.940992 N\n0.869463 0.174675 0.146348 N\n0.900052 0.940992 0.217746 N\n0.940992 0.217746 0.900052 N\n0.127418 0.399872 0.082168 N\n0.817393 0.868735 0.555404 N\n0.368735 0.317393 0.055404 N\n0.627418 0.582168 0.899872 N\n0.646348 0.674675 0.369463 N\n0.674675 0.369463 0.646348 N\n0.899872 0.627418 0.582168 N\n0.440992 0.400052 0.717746 N\n0.582168 0.899872 0.627418 N\n0.146348 0.869463 0.174675 N\n0.868735 0.555404 0.817393 N\n0.800058 0.800058 0.800058 Cl\n0.120711 0.067844 0.721080 Cl\n0.221080 0.567844 0.620711 Cl\n0.067844 0.721080 0.120711 Cl\n0.620711 0.221080 0.567844 Cl\n0.300058 0.300058 0.300058 Cl\n0.567844 0.620711 0.221080 Cl\n0.721080 0.120711 0.067844 Cl\n","nsites":96,"nelements":6,"elements":["Cd","Hg","C","S","N","Cl"],"chemical_system":"C-Cd-Cl-Hg-N-S","density":3.2819867276330505,"density_atomic":0.04184525833558292,"volume":2294.1667423849276,"volume_molar":14.391453176617388,"formula_full":"Cd4 Hg12 C24 S24 N24 Cl8","formula_reduced":"CdHg3C6S6(N3Cl)2","formula_anonymous":"AB2C3D6E6F6","energy":-557.2643619400001,"energy_per_atom":-5.804837103541668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-531.61636194,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.245000Z","spacegroup":161},{"id":"mp-542136","created_at":"2022-09-04T14:46:10.568080Z","structure_string":"Na6 P2 S2 O6\n1.0\n4.653461 -4.256235 0.000000\n4.653461 4.256235 0.000000\n0.760544 0.000000 6.260336\nNa P S O\n6 2 2 6\ndirect\n0.505122 0.881602 0.189763 Na\n0.189763 0.505122 0.881602 Na\n0.881602 0.189763 0.505122 Na\n0.381602 0.005122 0.689763 Na\n0.689763 0.381602 0.005122 Na\n0.005122 0.689763 0.381602 Na\n0.907032 0.907032 0.907032 P\n0.407032 0.407032 0.407032 P\n0.584364 0.584364 0.584364 S\n0.084364 0.084364 0.084364 S\n0.864018 0.695745 0.043222 O\n0.043222 0.864018 0.695745 O\n0.695745 0.043222 0.864018 O\n0.195745 0.364018 0.543222 O\n0.543222 0.195745 0.364018 O\n0.364018 0.543222 0.195745 O\n","nsites":16,"nelements":4,"elements":["Na","P","S","O"],"chemical_system":"Na-O-P-S","density":2.4106680373259204,"density_atomic":0.06451945152501817,"volume":247.9872289955195,"volume_molar":9.333837498083575,"formula_full":"Na6 P2 S2 O6","formula_reduced":"Na3PSO3","formula_anonymous":"ABC3D3","energy":-91.97872412,"energy_per_atom":-5.7486702575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.85072412,"band_gap":3.8961,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007507,"is_theoretical":true,"updated_at":"2021-11-28T01:37:23.292000Z","spacegroup":161}]}