Oqmd Structure
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"oqmd-999842", "created_at": "2022-09-04T15:26:17.524522Z", "updated_at": "2022-09-04T15:26:17.524554Z", "structure_string": "Nb1 In1 Co1 Cu1\n1.0\n0.000000 3.133379 3.133379\n3.133379 0.000000 3.133379\n3.133379 3.133379 0.000000\nCo Cu In Nb\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "In", "Nb" ], "chemical_system": "Co-Cu-In-Nb", "density": 8.911731379550211, "density_atomic": 0.06501165325239955, "volume": 61.52743085105841, "volume_molar": 9.263171229656008, "formula_full": "Nb1 In1 Co1 Cu1", "formula_reduced": "NbInCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.302872507500001, "spacegroup": 216 }, { "id": "oqmd-999841", "created_at": "2022-09-04T15:26:18.412428Z", "updated_at": "2022-09-04T15:26:18.412448Z", "structure_string": "Nb1 In1 Co1 Cu1\n1.0\n0.000000 3.105065 3.105065\n3.105065 0.000000 3.105065\n3.105065 3.105065 0.000000\nCo Cu In Nb\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 In\n0.500001 0.500001 0.500001 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "In", "Nb" ], "chemical_system": "Co-Cu-In-Nb", "density": 9.157750031595363, "density_atomic": 0.0668063751329405, "volume": 59.874525328462305, "volume_molar": 9.014320486654631, "formula_full": "Nb1 In1 Co1 Cu1", "formula_reduced": "NbInCoCu", "formula_anonymous": "ABCD", "formation_energy": -0.0240871024999993, "spacegroup": 216 }, { "id": "oqmd-999840", "created_at": "2022-09-04T15:26:17.427090Z", "updated_at": "2022-09-04T15:26:17.427112Z", "structure_string": "Nb1 Ga1 Co1 Cu1\n1.0\n0.000000 3.012175 3.012175\n3.012175 0.000000 3.012175\n3.012175 3.012175 0.000000\nCo Cu Ga Nb\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.750001 0.750001 0.750001 Cu\n0.249999 0.249999 0.249999 Ga\n0.500001 0.500001 0.500001 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Ga", "Nb" ], "chemical_system": "Co-Cu-Ga-Nb", "density": 8.661413691742753, "density_atomic": 0.07317949304091127, "volume": 54.66012176066572, "volume_molar": 8.2292736800367, "formula_full": "Nb1 Ga1 Co1 Cu1", "formula_reduced": "NbGaCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.0079237862499992, "spacegroup": 216 }, { "id": "oqmd-999839", "created_at": "2022-09-04T15:26:17.143003Z", "updated_at": "2022-09-04T15:26:17.143031Z", "structure_string": "Nb1 Ga1 Co1 Cu1\n1.0\n0.000000 3.004330 3.004330\n3.004330 0.000000 3.004330\n3.004330 3.004330 0.000000\nCo Cu Ga Nb\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 Co\n0.750001 0.750001 0.750001 Cu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Ga", "Nb" ], "chemical_system": "Co-Cu-Ga-Nb", "density": 8.729441879237068, "density_atomic": 0.07375425698251493, "volume": 54.23415764256547, "volume_molar": 8.165143283088975, 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"2022-09-04T15:26:17.677589Z", "updated_at": "2022-09-04T15:26:17.677615Z", "structure_string": "Sc1 Nb1 Co1 Cu1\n1.0\n0.000000 3.075555 3.075555\n3.075555 0.000000 3.075555\n3.075555 3.075555 0.000000\nCo Cu Nb Sc\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 Co\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Sc\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Nb", "Sc" ], "chemical_system": "Co-Cu-Nb-Sc", "density": 7.430054326349479, "density_atomic": 0.06874791035235409, "volume": 58.183586664653156, "volume_molar": 8.759743720405005, "formula_full": "Sc1 Nb1 Co1 Cu1", "formula_reduced": "ScNbCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.0114002137499991, "spacegroup": 216 }, { "id": "oqmd-999836", "created_at": "2022-09-04T15:26:17.585145Z", "updated_at": "2022-09-04T15:26:17.585173Z", "structure_string": "Sc1 Nb1 Co1 Cu1\n1.0\n0.000000 3.124095 3.124095\n3.124095 0.000000 3.124095\n3.124095 3.124095 0.000000\nCo Cu Nb Sc\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.749999 0.749999 0.749999 Cu\n0.499999 0.499999 0.499999 Nb\n0.000000 0.000000 0.000000 Sc\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Nb", "Sc" ], "chemical_system": "Co-Cu-Nb-Sc", "density": 7.089078533653046, "density_atomic": 0.06559297067102683, "volume": 60.982144261486326, "volume_molar": 9.181076414732422, "formula_full": "Sc1 Nb1 Co1 Cu1", "formula_reduced": "ScNbCoCu", "formula_anonymous": "ABCD", "formation_energy": -0.0801752512500009, "spacegroup": 216 }, { "id": "oqmd-999835", "created_at": "2022-09-04T15:26:16.783861Z", "updated_at": "2022-09-04T15:26:16.783888Z", "structure_string": "Y1 Nb1 Co1 Cu1\n1.0\n0.000000 3.195071 3.195071\n3.195071 0.000000 3.195071\n3.195071 3.195071 0.000000\nCo Cu Nb Y\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.749999 0.749999 0.749999 Cu\n0.500001 0.500001 0.500001 Nb\n0.250001 0.250001 0.250001 Y\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Nb", "Y" ], "chemical_system": "Co-Cu-Nb-Y", "density": 7.745817774229235, "density_atomic": 0.06131806698639419, "volume": 65.23362846528669, "volume_molar": 9.82115232258748, "formula_full": "Y1 Nb1 Co1 Cu1", "formula_reduced": "YNbCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.43810493875, "spacegroup": 216 }, { "id": "oqmd-999834", "created_at": "2022-09-04T15:26:16.519833Z", "updated_at": "2022-09-04T15:26:16.519851Z", "structure_string": "Y1 Nb1 Co1 Cu1\n1.0\n0.000000 3.181340 3.181340\n3.181340 0.000000 3.181340\n3.181340 3.181340 0.000000\nCo Cu Nb Y\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Y\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Nb", "Y" ], "chemical_system": "Co-Cu-Nb-Y", "density": 7.846546589051883, "density_atomic": 0.06211546454915441, "volume": 64.39620196086021, "volume_molar": 9.695074815442206, "formula_full": "Y1 Nb1 Co1 Cu1", "formula_reduced": "YNbCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.248522313749999, "spacegroup": 216 }, { "id": "oqmd-999833", "created_at": "2022-09-04T15:26:17.562788Z", "updated_at": "2022-09-04T15:26:17.562811Z", "structure_string": "Y1 Nb1 Co1 Cu1\n1.0\n0.000000 3.233599 3.233599\n3.233599 0.000000 3.233599\n3.233599 3.233599 0.000000\nCo Cu Nb Y\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Y\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Nb", "Y" ], "chemical_system": "Co-Cu-Nb-Y", "density": 7.472231702213205, "density_atomic": 0.059152282871741076, "volume": 67.62207316111763, "volume_molar": 10.180741076481711, "formula_full": "Y1 Nb1 Co1 Cu1", "formula_reduced": "YNbCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.105366763749999, "spacegroup": 216 }, { "id": "oqmd-999832", "created_at": "2022-09-04T15:26:18.579002Z", "updated_at": "2022-09-04T15:26:18.579030Z", "structure_string": "Lu1 Nb1 Co1 Cu1\n1.0\n0.000000 3.145083 3.145083\n3.145083 0.000000 3.145083\n3.145083 3.145083 0.000000\nCo Cu Lu Nb\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.750001 0.750001 0.750001 Cu\n0.250001 0.250001 0.250001 Lu\n0.500000 0.500000 0.500000 Nb\n", "nsites": 4, "nelements": 4, "elements": [ "Co", "Cu", "Lu", "Nb" ], "chemical_system": "Co-Cu-Lu-Nb", "density": 10.417891186329816, "density_atomic": 0.0642885546925084, "volume": 62.21947311044658, "volume_molar": 9.367360627103608, "formula_full": "Lu1 Nb1 Co1 Cu1", "formula_reduced": "LuNbCoCu", "formula_anonymous": "ABCD", "formation_energy": 0.33471640125, "spacegroup": 216 } ] }{ "count": 1013513, "next": "