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O36","formula_reduced":"Li4Ti2Mn4Cr3O18","formula_anonymous":"A2B3C4D4E18","energy":-503.16740895999993,"energy_per_atom":-8.11560337032258,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-453.09740896,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":43.9998006,"is_theoretical":true,"updated_at":"2021-11-28T01:36:57.056000Z","spacegroup":55},{"id":"mp-562835","created_at":"2022-09-04T14:45:14.806621Z","structure_string":"Ga2 Co2 P2 H36 C18 N2 Cl4 O6\n1.0\n11.661629 0.000000 0.000000\n0.000000 7.628248 0.000000\n0.000000 2.177093 10.572802\nGa Co P H C N Cl O\n2 2 2 36 18 2 4 6\ndirect\n0.750000 0.213034 0.808859 Ga\n0.250000 0.786966 0.191141 Ga\n0.250000 0.713234 0.414612 Co\n0.750000 0.286766 0.585388 Co\n0.750000 0.323342 0.378755 P\n0.250000 0.676658 0.621245 P\n0.430685 0.090736 0.119882 H\n0.750000 0.761457 0.072432 H\n0.069315 0.090736 0.119882 H\n0.750000 0.151984 0.213142 H\n0.854545 0.702545 0.891831 H\n0.930685 0.909264 0.880118 H\n0.673509 0.038090 0.350217 H\n0.853240 0.863266 0.746403 H\n0.146760 0.136734 0.253597 H\n0.870866 0.585009 0.318406 H\n0.173509 0.961910 0.649783 H\n0.326922 0.032174 0.938704 H\n0.173078 0.032174 0.938704 H\n0.546980 0.384961 0.340404 H\n0.953020 0.384961 0.340404 H\n0.826491 0.038090 0.350217 H\n0.370866 0.414991 0.681594 H\n0.250000 0.238543 0.927568 H\n0.826922 0.967826 0.061296 H\n0.145455 0.297455 0.108169 H\n0.673078 0.967826 0.061296 H\n0.370952 0.547781 0.800939 H\n0.046980 0.615039 0.659596 H\n0.353240 0.136734 0.253597 H\n0.870952 0.452219 0.199061 H\n0.629048 0.452219 0.199061 H\n0.354545 0.297455 0.108169 H\n0.569315 0.909264 0.880118 H\n0.645455 0.702545 0.891831 H\n0.629134 0.585009 0.318406 H\n0.250000 0.848016 0.786858 H\n0.646760 0.863266 0.746403 H\n0.326491 0.961910 0.649783 H\n0.129048 0.547781 0.800939 H\n0.453020 0.615039 0.659596 H\n0.129134 0.414991 0.681594 H\n0.250000 0.486046 0.408393 C\n0.627354 0.447896 0.301459 C\n0.353978 0.153391 0.150417 C\n0.146022 0.153391 0.150417 C\n0.127354 0.552104 0.698541 C\n0.886830 0.191520 0.597982 C\n0.646022 0.846609 0.849583 C\n0.750000 0.117735 0.317085 C\n0.750000 0.905653 0.030828 C\n0.372646 0.552104 0.698541 C\n0.750000 0.513954 0.591607 C\n0.113170 0.808480 0.402018 C\n0.250000 0.882265 0.682915 C\n0.853978 0.846609 0.849583 C\n0.386830 0.808480 0.402018 C\n0.613170 0.191520 0.597982 C\n0.872646 0.447896 0.301459 C\n0.250000 0.094347 0.969172 C\n0.250000 0.068382 0.109076 N\n0.750000 0.931618 0.890924 N\n0.598076 0.296317 0.911933 Cl\n0.098076 0.703683 0.088067 Cl\n0.401924 0.703683 0.088067 Cl\n0.901924 0.296317 0.911933 Cl\n0.250000 0.332559 0.409617 O\n0.518419 0.140109 0.601117 O\n0.018419 0.859891 0.398883 O\n0.981581 0.140109 0.601117 O\n0.481581 0.859891 0.398883 O\n0.750000 0.667441 0.590383 O\n","nsites":72,"nelements":8,"elements":["Ga","Co","P","H","C","N","Cl","O"],"chemical_system":"C-Cl-Co-Ga-H-N-O-P","density":1.478737143570802,"density_atomic":0.07655232276802909,"volume":940.5331856249004,"volume_molar":7.866698935117165,"formula_full":"Ga2 Co2 P2 H36 C18 N2 Cl4 O6","formula_reduced":"GaCoPH18C9NCl2O3","formula_anonymous":"ABCDE2F3G9H18","energy":-405.56545998,"energy_per_atom":-5.632853610833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-394.98945998,"band_gap":3.327,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004712,"is_theoretical":false,"updated_at":"2021-11-28T01:36:55.306000Z","spacegroup":11}]}