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S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n","nsites":208,"nelements":6,"elements":["Cu","H","C","S","N","Cl"],"chemical_system":"C-Cl-Cu-H-N-S","density":1.6234291994726844,"density_atomic":0.07764793231659214,"volume":2678.7577440172695,"volume_molar":7.755700094428868,"formula_full":"Cu8 H96 C24 S24 N48 Cl8","formula_reduced":"CuH12C3S3N6Cl","formula_anonymous":"ABC3D3E6F12","energy":-1185.52114635,"energy_per_atom":-5.699620895913461,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1151.20914635,"band_gap":2.7636000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:39:49.216000Z","spacegroup":96},{"id":"mp-862311","created_at":"2022-09-04T14:48:28.822600Z","structure_string":"Sc2 Ga1 Ru1\n1.0\n0.000000 3.281730 3.281730\n3.281730 0.000000 3.281730\n3.281730 3.281730 0.000000\nSc Ga Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ru\n","nsites":4,"nelements":3,"elements":["Sc","Ga","Ru"],"chemical_system":"Ga-Ru-Sc","density":6.124344716729095,"density_atomic":0.05658762334163861,"volume":70.68683510262744,"volume_molar":10.642151771673289,"formula_full":"Sc2 Ga1 Ru1","formula_reduced":"Sc2GaRu","formula_anonymous":"ABC2","energy":-27.37734918,"energy_per_atom":-6.844337295,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.37734918,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.2e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:39:48.510000Z","spacegroup":225},{"id":"mp-980201","created_at":"2022-09-04T14:48:28.827216Z","structure_string":"Tm1 Hf1 Ir2\n1.0\n0.000000 3.331889 3.331889\n3.331889 0.000000 3.331889\n3.331889 3.331889 0.000000\nTm Hf Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n","nsites":4,"nelements":3,"elements":["Tm","Hf","Ir"],"chemical_system":"Hf-Ir-Tm","density":16.427613513723077,"density_atomic":0.054070255474598795,"volume":73.97782690113469,"volume_molar":11.137622167938693,"formula_full":"Tm1 Hf1 Ir2","formula_reduced":"TmHfIr2","formula_anonymous":"ABC2","energy":-35.74853474,"energy_per_atom":-8.937133685,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.74853474,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002183,"is_theoretical":true,"updated_at":"2021-11-28T01:39:23.537000Z","spacegroup":225}]}