Oqmd Structure
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"created_at": "2022-09-04T15:26:14.913927Z", "updated_at": "2022-09-04T15:26:14.913955Z", "structure_string": "Sr1 Cu1 Ni1 Bi1\n1.0\n0.000000 3.507000 3.507000\n3.507000 0.000000 3.507000\n3.507000 3.507000 0.000000\nBi Cu Ni Sr\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sr\n", "nsites": 4, "nelements": 4, "elements": [ "Bi", "Cu", "Ni", "Sr" ], "chemical_system": "Bi-Cu-Ni-Sr", "density": 8.062314728472629, "density_atomic": 0.04636846275168885, "volume": 86.26552968600001, "volume_molar": 12.987579062626267, "formula_full": "Sr1 Cu1 Ni1 Bi1", "formula_reduced": "SrCuNiBi", "formula_anonymous": "ABCD", "formation_energy": 0.15483583875, "spacegroup": 216 }, { "id": "oqmd-999413", "created_at": "2022-09-04T15:26:15.543051Z", "updated_at": "2022-09-04T15:26:15.543080Z", "structure_string": "Mg1 Cu1 Ni1 Bi1\n1.0\n0.000000 3.248764 3.248764\n3.248764 0.000000 3.248764\n3.248764 3.248764 0.000000\nBi Cu Mg Ni\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 Bi\n0.750001 0.750001 0.750001 Cu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ni\n", "nsites": 4, "nelements": 4, "elements": [ "Bi", "Cu", "Mg", "Ni" ], "chemical_system": "Bi-Cu-Mg-Ni", "density": 8.608639282711355, "density_atomic": 0.05832778757540273, "volume": 68.57794828629554, "volume_molar": 10.324651440301814, "formula_full": "Mg1 Cu1 Ni1 Bi1", "formula_reduced": "MgCuNiBi", "formula_anonymous": "ABCD", "formation_energy": 0.0506549364583324, "spacegroup": 216 }, { "id": "oqmd-999412", "created_at": "2022-09-04T15:26:16.823695Z", "updated_at": "2022-09-04T15:26:16.823728Z", "structure_string": "Mg1 Cu1 Ni1 Bi1\n1.0\n0.000000 3.258905 3.258905\n3.258905 0.000000 3.258905\n3.258905 3.258905 0.000000\nBi Cu Mg Ni\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Bi\n0.749999 0.749999 0.749999 Cu\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Ni\n", "nsites": 4, "nelements": 4, "elements": [ "Bi", "Cu", "Mg", "Ni" ], "chemical_system": "Bi-Cu-Mg-Ni", "density": 8.528524489331112, "density_atomic": 0.0577849702384846, "volume": 69.22215211830313, "volume_molar": 10.42163859416384, "formula_full": "Mg1 Cu1 Ni1 Bi1", "formula_reduced": "MgCuNiBi", "formula_anonymous": "ABCD", "formation_energy": 0.157743063958332, "spacegroup": 216 }, { "id": "oqmd-999411", "created_at": "2022-09-04T15:26:16.822200Z", "updated_at": "2022-09-04T15:26:16.822229Z", "structure_string": "Cu1 Ni1 Hg1 Bi1\n1.0\n0.000000 3.316760 3.316760\n3.316760 0.000000 3.316760\n3.316760 3.316760 0.000000\nBi Cu Hg Ni\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Ni\n", "nsites": 4, "nelements": 4, "elements": [ "Bi", "Cu", "Hg", "Ni" ], "chemical_system": "Bi-Cu-Hg-Ni", "density": 12.101335352177067, "density_atomic": 0.054813540404828075, "volume": 72.97466958816754, "volume_molar": 10.986593304360904, "formula_full": "Cu1 Ni1 Hg1 Bi1", "formula_reduced": "CuNiHgBi", "formula_anonymous": "ABCD", "formation_energy": 0.295824575008433, "spacegroup": 216 }, { "id": "oqmd-999410", "created_at": "2022-09-04T15:26:15.231070Z", "updated_at": "2022-09-04T15:26:15.231108Z", "structure_string": "Cu1 Ni1 Hg1 Bi1\n1.0\n0.000000 3.364987 3.364987\n3.364987 0.000000 3.364987\n3.364987 3.364987 0.000000\nBi Cu Hg Ni\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 Bi\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Ni\n", "nsites": 4, "nelements": 4, "elements": [ "Bi", "Cu", "Hg", "Ni" ], "chemical_system": "Bi-Cu-Hg-Ni", "density": 11.588447715069124, "density_atomic": 0.05249039288419554, "volume": 76.20442104186212, "volume_molar": 11.472843751209988, "formula_full": "Cu1 Ni1 Hg1 Bi1", "formula_reduced": "CuNiHgBi", "formula_anonymous": "ABCD", "formation_energy": 0.480622030008433, "spacegroup": 216 }, { "id": "oqmd-999409", "created_at": "2022-09-04T15:26:16.630772Z", "updated_at": "2022-09-04T15:26:16.630789Z", "structure_string": "Be1 Cr1 Cu1 Ir1\n1.0\n0.000000 2.872181 2.872181\n2.872181 0.000000 2.872181\n2.872181 2.872181 0.000000\nBe Cr Cu Ir\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Ir\n", "nsites": 4, "nelements": 4, "elements": [ "Be", "Cr", "Cu", "Ir" ], "chemical_system": "Be-Cr-Cu-Ir", "density": 11.100166399299678, "density_atomic": 0.0844101322784757, "volume": 47.387676005573404, "volume_molar": 7.1343813798709395, "formula_full": "Be1 Cr1 Cu1 Ir1", "formula_reduced": "BeCrCuIr", "formula_anonymous": "ABCD", "formation_energy": 0.0413846050000002, "spacegroup": 216 }, { "id": "oqmd-999408", "created_at": "2022-09-04T15:26:16.763673Z", "updated_at": "2022-09-04T15:26:16.763721Z", "structure_string": "Be1 Cr1 Cu1 Ir1\n1.0\n0.000000 2.864119 2.864119\n2.864119 0.000000 2.864119\n2.864119 2.864119 0.000000\nBe Cr Cu Ir\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cr\n0.749998 0.749998 0.749998 Cu\n0.250000 0.250000 0.250000 Ir\n", "nsites": 4, "nelements": 4, "elements": [ "Be", "Cr", "Cu", "Ir" ], "chemical_system": "Be-Cr-Cu-Ir", "density": 11.194165645267534, "density_atomic": 0.08512494037240882, "volume": 46.98975391349, "volume_molar": 7.074472808619941, "formula_full": "Be1 Cr1 Cu1 Ir1", "formula_reduced": "BeCrCuIr", "formula_anonymous": "ABCD", "formation_energy": -0.0489203900000001, "spacegroup": 216 }, { "id": "oqmd-999407", "created_at": "2022-09-04T15:26:16.104618Z", "updated_at": "2022-09-04T15:26:16.104647Z", "structure_string": "Be1 Cr1 Cu1 Ir1\n1.0\n0.000000 2.899039 2.899039\n2.899039 0.000000 2.899039\n2.899039 2.899039 0.000000\nBe Cr Cu Ir\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Ir\n", "nsites": 4, "nelements": 4, "elements": [ "Be", "Cr", "Cu", "Ir" ], 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"formula_reduced": "BeCuMoIr", "formula_anonymous": "ABCD", "formation_energy": -0.0115676224999994, "spacegroup": 216 }, { "id": "oqmd-999405", "created_at": "2022-09-04T15:26:15.161517Z", "updated_at": "2022-09-04T15:26:15.161535Z", "structure_string": "Be1 Cu1 Mo1 Ir1\n1.0\n0.000000 2.969293 2.969293\n2.969293 0.000000 2.969293\n2.969293 2.969293 0.000000\nBe Cu Ir Mo\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 Be\n0.749998 0.749998 0.749998 Cu\n0.249999 0.249999 0.249999 Ir\n0.000000 0.000000 0.000000 Mo\n", "nsites": 4, "nelements": 4, "elements": [ "Be", "Cu", "Ir", "Mo" ], "chemical_system": "Be-Cu-Ir-Mo", "density": 11.439956155634814, "density_atomic": 0.07639603733814483, "volume": 52.35873664880239, "volume_molar": 7.8827920528714674, "formula_full": "Be1 Cu1 Mo1 Ir1", "formula_reduced": "BeCuMoIr", "formula_anonymous": "ABCD", "formation_energy": -0.0249954999999993, "spacegroup": 216 }, { "id": "oqmd-999404", "created_at": "2022-09-04T15:26:16.764396Z", "updated_at": "2022-09-04T15:26:16.764423Z", "structure_string": "Be1 Cu1 Mo1 Ir1\n1.0\n0.000000 2.922952 2.922952\n2.922952 0.000000 2.922952\n2.922952 2.922952 0.000000\nBe Cu Ir Mo\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 Be\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Mo\n", "nsites": 4, "nelements": 4, "elements": [ "Be", "Cu", "Ir", "Mo" ], "chemical_system": "Be-Cu-Ir-Mo", "density": 11.992741501266716, "density_atomic": 0.08008753836580158, "volume": 49.94534832285533, "volume_molar": 7.519447947686618, "formula_full": "Be1 Cu1 Mo1 Ir1", "formula_reduced": "BeCuMoIr", "formula_anonymous": "ABCD", "formation_energy": 0.0785089375000005, "spacegroup": 216 } ] }{ "count": 1013513, "next": "