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O\n0.706953 0.258597 0.887390 O\n0.776318 0.238079 0.355377 O\n0.276318 0.761921 0.644623 O\n","nsites":68,"nelements":4,"elements":["Ca","Al","Si","O"],"chemical_system":"Al-Ca-O-Si","density":2.224259255613065,"density_atomic":0.06654248807044243,"volume":1021.9034780907898,"volume_molar":9.0500685120534,"formula_full":"Ca4 Al8 Si8 O48","formula_reduced":"CaAl2(SiO6)2","formula_anonymous":"AB2C2D12","energy":-476.51290275,"energy_per_atom":-7.0075426875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-468.78490275,"band_gap":0.631,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":16.0023623,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.934000Z","spacegroup":4},{"id":"mp-1221027","created_at":"2022-09-04T14:43:21.056687Z","structure_string":"Na2 Ni4 H6 Se4 O20\n1.0\n-0.000449 -6.386343 0.000594\n-4.048087 3.193419 -5.730551\n8.153576 0.000925 -3.766804\nNa Ni H Se O\n2 4 6 4 20\ndirect\n0.250716 0.501443 0.749498 Na\n0.750723 0.501455 0.249497 Na\n0.751739 0.999782 0.746835 Ni\n0.747960 0.000058 0.247007 Ni\n0.251747 0.999938 0.246874 Ni\n0.247946 0.000011 0.747004 Ni\n0.391286 0.782560 0.074498 H\n0.891368 0.782544 0.574477 H\n0.113298 0.226485 0.420287 H\n0.613306 0.226465 0.920270 H\n0.006053 0.012093 0.490011 H\n0.506076 0.012090 0.990018 H\n0.146933 0.293754 0.057853 Se\n0.646933 0.293758 0.557868 Se\n0.353961 0.707957 0.439733 Se\n0.853990 0.707958 0.939749 Se\n0.461957 0.924014 0.109054 O\n0.961995 0.923992 0.609044 O\n0.041936 0.083955 0.387430 O\n0.542022 0.083932 0.887417 O\n0.257437 0.514829 0.021239 O\n0.757441 0.514838 0.521241 O\n0.243233 0.486432 0.476254 O\n0.743235 0.486431 0.976257 O\n0.070186 0.140545 0.885422 O\n0.570320 0.140571 0.385430 O\n0.429813 0.859512 0.613105 O\n0.929671 0.859534 0.113110 O\n0.409966 0.251359 0.653940 O\n0.909899 0.251288 0.153901 O\n0.841502 0.251208 0.653931 O\n0.341536 0.251336 0.153964 O\n0.091589 0.750959 0.844436 O\n0.591647 0.751043 0.344462 O\n0.659288 0.750942 0.844457 O\n0.159295 0.750923 0.344426 O\n","nsites":36,"nelements":5,"elements":["Na","Ni","H","Se","O"],"chemical_system":"H-Na-Ni-O-Se","density":3.8710925262810525,"density_atomic":0.09096199110294637,"volume":395.7697007671803,"volume_molar":6.620502351563999,"formula_full":"Na2 Ni4 H6 Se4 O20","formula_reduced":"NaNi2H3(SeO5)2","formula_anonymous":"AB2C2D3E10","energy":-208.19722254,"energy_per_atom":-5.783256181666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.29322254,"band_gap":2.7127,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.679000Z","spacegroup":8}]}