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Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n","nsites":45,"nelements":6,"elements":["K","Mg","Zn","H","Br","O"],"chemical_system":"Br-H-K-Mg-O-Zn","density":2.656530411504891,"density_atomic":0.04658693684057676,"volume":965.9360123631361,"volume_molar":12.926672514675348,"formula_full":"K4 Mg1 Zn4 H16 Br12 O8","formula_reduced":"K4MgZn4H16(Br3O2)4","formula_anonymous":"AB4C4D8E12F16","energy":-186.03451239,"energy_per_atom":-4.134100275333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.13051239,"band_gap":2.1467,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.469000Z","spacegroup":1}]}