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H\n0.403940 0.900417 0.052463 H\n0.097595 0.596799 0.447288 H\n0.972732 0.824702 0.031102 H\n0.175045 0.027316 0.468971 H\n0.027316 0.175045 0.968971 H\n0.824702 0.972732 0.531102 H\n0.701773 0.865051 0.034515 H\n0.134256 0.298498 0.465458 H\n0.298498 0.134256 0.965458 H\n0.865051 0.701773 0.534515 H\n0.008220 0.641775 0.041851 H\n0.357964 0.992082 0.458332 H\n0.992082 0.357964 0.958332 H\n0.641775 0.008220 0.541851 H\n0.666989 0.786338 0.955608 H\n0.212708 0.333146 0.544538 H\n0.333146 0.212708 0.044538 H\n0.786338 0.666989 0.455608 H\n0.822209 0.830757 0.671001 H\n0.168865 0.177513 0.829079 H\n0.177513 0.168865 0.329079 H\n0.830757 0.822209 0.171001 H\n0.454635 0.410209 0.947076 H\n0.410209 0.454635 0.447076 H\n0.558603 0.327711 0.029408 H\n0.327711 0.558603 0.529408 H\n0.746768 0.773742 0.996343 C\n0.225507 0.253391 0.503669 C\n0.253391 0.225507 0.003669 C\n0.773742 0.746768 0.496343 C\n0.994275 0.733366 0.996620 C\n0.266257 0.005998 0.503493 C\n0.005998 0.266257 0.003493 C\n0.733367 0.994275 0.496620 C\n0.616378 0.082233 0.880400 C\n0.916355 0.384637 0.619199 C\n0.384637 0.916355 0.119199 C\n0.082233 0.616378 0.380400 C\n0.736075 0.867205 0.721203 C\n0.132275 0.263624 0.778909 C\n0.263624 0.132275 0.278909 C\n0.867205 0.736075 0.221203 C\n0.832170 0.639570 0.802889 C\n0.359839 0.166503 0.697560 C\n0.166503 0.359839 0.197560 C\n0.639570 0.832170 0.302889 C\n0.831170 0.118463 0.864175 C\n0.880068 0.169751 0.635367 C\n0.169751 0.880068 0.135367 C\n0.118463 0.831170 0.364175 C\n0.392831 0.526858 0.048186 C\n0.471243 0.613070 0.449181 C\n0.613070 0.471243 0.949181 C\n0.526858 0.392831 0.548186 C\n0.878192 0.760971 0.946968 N\n0.238288 0.122206 0.553098 N\n0.122206 0.238288 0.053098 N\n0.760971 0.878192 0.446968 N\n0.768142 0.024791 0.852843 N\n0.973835 0.232729 0.646992 N\n0.232729 0.973835 0.146992 N\n0.024791 0.768142 0.352843 N\n0.786814 0.792955 0.801459 N\n0.206426 0.212456 0.698710 N\n0.212456 0.206426 0.198710 N\n0.792955 0.786814 0.301459 N\n0.505931 0.423964 0.993188 N\n0.423964 0.505931 0.493188 N\n0.337357 0.475310 0.839430 Cl\n0.519459 0.667720 0.664539 Cl\n0.667720 0.519459 0.164539 Cl\n0.475310 0.337357 0.339430 Cl\n0.165764 0.663222 0.617792 Cl\n0.329663 0.845570 0.878292 Cl\n0.845570 0.329663 0.378292 Cl\n0.663222 0.165764 0.117792 Cl\n0.019832 0.826528 0.820776 O\n0.170931 0.980576 0.678220 O\n0.980576 0.170931 0.178220 O\n0.826528 0.019832 0.320776 O\n","nsites":148,"nelements":7,"elements":["La","P","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-La-N-O-P","density":1.4108241823424266,"density_atomic":0.09175546013520161,"volume":1612.9830288238115,"volume_molar":6.563250569640629,"formula_full":"La2 P4 H88 C28 N14 Cl8 O4","formula_reduced":"LaP2H44C14N7(Cl2O)2","formula_anonymous":"AB2C2D4E7F14G44","energy":-809.4292381500001,"energy_per_atom":-5.469116473986487,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-796.71523815,"band_gap":3.7069,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0561759,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.162000Z","spacegroup":9},{"id":"mp-997029","created_at":"2022-09-04T14:46:38.285283Z","structure_string":"Tl2 Cu2 O4\n1.0\n1.768513 -3.063155 0.000000\n1.768513 3.063155 0.000000\n0.000000 0.000000 11.771670\nTl Cu O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.904332 O\n0.333333 0.666667 0.404332 O\n0.666667 0.333333 0.595668 O\n0.333333 0.666667 0.095668 O\n","nsites":8,"nelements":3,"elements":["Tl","Cu","O"],"chemical_system":"Cu-O-Tl","density":7.8099984034065,"density_atomic":0.06272557954648834,"volume":127.53967452896775,"volume_molar":9.60077340622538,"formula_full":"Tl2 Cu2 O4","formula_reduced":"TlCuO2","formula_anonymous":"ABC2","energy":-40.15302573,"energy_per_atom":-5.01912821625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.40502573,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016482,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.166000Z","spacegroup":194},{"id":"mp-1210040","created_at":"2022-09-04T14:46:59.513082Z","structure_string":"Na2 Dy2 Cl8\n1.0\n6.694871 0.000000 0.000000\n1.356679 6.649127 0.000000\n0.238302 0.000174 7.075185\nNa Dy Cl\n2 2 8\ndirect\n0.231311 0.197963 0.535497 Na\n0.768689 0.802037 0.464503 Na\n0.789141 0.299751 0.054656 Dy\n0.210859 0.700249 0.945344 Dy\n0.612465 0.207498 0.364992 Cl\n0.387535 0.792502 0.635008 Cl\n0.095347 0.002004 0.204976 Cl\n0.904653 0.997996 0.795024 Cl\n0.046943 0.503390 0.240021 Cl\n0.953057 0.496610 0.759979 Cl\n0.566718 0.685224 0.117385 Cl\n0.433282 0.314776 0.882615 Cl\n","nsites":12,"nelements":3,"elements":["Na","Dy","Cl"],"chemical_system":"Cl-Dy-Na","density":3.45130073976042,"density_atomic":0.03810102019216062,"volume":314.9521965416829,"volume_molar":15.805720502043329,"formula_full":"Na2 Dy2 Cl8","formula_reduced":"NaDyCl4","formula_anonymous":"ABC4","energy":-56.95102354,"energy_per_atom":-4.7459186283333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.03902354,"band_gap":4.7644,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002513,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.167000Z","spacegroup":2}]}