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N\n","nsites":208,"nelements":6,"elements":["Cu","H","C","S","Br","N"],"chemical_system":"Br-C-Cu-H-N-S","density":1.7762383123946441,"density_atomic":0.07479996662573686,"volume":2780.7499038165643,"volume_molar":8.050993913047986,"formula_full":"Cu8 H96 C24 S24 Br8 N48","formula_reduced":"CuH12C3S3BrN6","formula_anonymous":"ABC3D3E6F12","energy":-1180.32112607,"energy_per_atom":-5.674620798413462,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1146.64912607,"band_gap":2.7517,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0100012,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.528000Z","spacegroup":96},{"id":"mp-802313","created_at":"2022-09-04T14:46:42.114262Z","structure_string":"Li1 V1 Fe1 P2 H2 O10\n1.0\n5.216535 0.000000 0.000000\n-0.729339 5.250479 0.000000\n-1.945631 -2.851309 6.569425\nLi V Fe P H O\n1 1 1 2 2 10\ndirect\n0.619324 0.254504 0.154859 Li\n0.494493 0.493016 0.504243 V\n0.008579 0.009891 0.995766 Fe\n0.088261 0.414489 0.229434 P\n0.902400 0.581576 0.774099 P\n0.297108 0.590954 0.348631 H\n0.694461 0.378353 0.657197 H\n0.429026 0.257033 0.714589 O\n0.893465 0.429723 0.378560 O\n0.070850 0.007996 0.650243 O\n0.552969 0.674844 0.074748 O\n0.972644 0.534293 0.130208 O\n0.978990 0.439774 0.891369 O\n0.442859 0.313777 0.926220 O\n0.948551 0.997926 0.343425 O\n0.115909 0.577924 0.619927 O\n0.560881 0.764600 0.283943 O\n","nsites":17,"nelements":6,"elements":["Li","V","Fe","P","H","O"],"chemical_system":"Fe-H-Li-O-P-V","density":3.1163938124770465,"density_atomic":0.09448013629589498,"volume":179.93200122784566,"volume_molar":6.373975521309291,"formula_full":"Li1 V1 Fe1 P2 H2 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Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.251709 0.750597 0.252613 Ti\n0.250117 0.249814 0.251605 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.397322 0.831192 0.424656 Si\n0.144040 0.576524 0.666200 Si\n0.898602 0.329161 0.919189 Si\n0.602678 0.168808 0.575344 Si\n0.649528 0.080633 0.171476 Si\n0.350472 0.919367 0.828524 Si\n0.101398 0.670839 0.080811 Si\n0.855960 0.423476 0.333800 Si\n0.307705 0.038275 0.558110 O\n0.327689 0.638807 0.473778 O\n0.064288 0.775433 0.811234 O\n0.150056 0.499121 0.589386 O\n0.187761 0.964284 0.426618 O\n0.090988 0.392030 0.718380 O\n0.812239 0.035716 0.573382 O\n0.849944 0.500879 0.410614 O\n0.838285 0.014771 0.731114 O\n0.815118 0.527779 0.063052 O\n0.905998 0.246551 0.843024 O\n0.936763 0.709574 0.668523 O\n0.841860 0.144561 0.971296 O\n0.672311 0.361193 0.526222 O\n0.558623 0.786615 0.826986 O\n0.597345 0.247820 0.652664 O\n0.587929 0.767609 0.982764 O\n0.568744 0.281165 0.315261 O\n0.692295 0.961725 0.441890 O\n0.661749 0.480231 0.765052 O\n0.655918 0.997797 0.095255 O\n0.690108 0.461503 0.920883 O\n0.592917 0.896425 0.223544 O\n0.407083 0.103575 0.776456 O\n0.309892 0.538497 0.079117 O\n0.344082 0.002203 0.904745 O\n0.338251 0.519769 0.234948 O\n0.431256 0.718835 0.684739 O\n0.412071 0.232391 0.017236 O\n0.402655 0.752180 0.347336 O\n0.441377 0.213385 0.173014 O\n0.158140 0.855439 0.028704 O\n0.063237 0.290426 0.331477 O\n0.094002 0.753449 0.156976 O\n0.184882 0.472221 0.936948 O\n0.161715 0.985229 0.268886 O\n0.909012 0.607970 0.281620 O\n0.935712 0.224567 0.188766 O\n0.081164 0.266491 0.482091 F\n0.918836 0.733509 0.517909 F\n","nsites":64,"nelements":6,"elements":["Ca","Ti","Al","Si","O","F"],"chemical_system":"Al-Ca-F-O-Si-Ti","density":3.395672806478206,"density_atomic":0.08540262628650153,"volume":749.3914740431775,"volume_molar":7.051470220362345,"formula_full":"Ca8 Ti6 Al2 Si8 O38 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