Oqmd Structure
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"oqmd-999640", "created_at": "2022-09-04T15:26:15.684702Z", "updated_at": "2022-09-04T15:26:15.684728Z", "structure_string": "Ca1 Cu1 Re1 Ru1\n1.0\n0.000000 3.163940 3.163940\n3.163940 0.000000 3.163940\n3.163940 3.163940 0.000000\nCa Cu Re Ru\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Re\n0.000000 0.000000 0.000000 Ru\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Re", "Ru" ], "chemical_system": "Ca-Cu-Re-Ru", "density": 10.247104520146422, "density_atomic": 0.06314591758432903, "volume": 63.34534603378198, "volume_molar": 9.53686475765857, "formula_full": "Ca1 Cu1 Re1 Ru1", "formula_reduced": "CaCuReRu", "formula_anonymous": "ABCD", "formation_energy": 0.490486648750001, "spacegroup": 216 }, { "id": "oqmd-999639", "created_at": "2022-09-04T15:26:17.815526Z", "updated_at": "2022-09-04T15:26:17.815549Z", "structure_string": "Ca1 Cu1 Re1 Ru1\n1.0\n0.000000 3.171768 3.171768\n3.171768 0.000000 3.171768\n3.171768 3.171768 0.000000\nCa Cu Re Ru\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 Ca\n0.750000 0.750000 0.750000 Cu\n0.499999 0.499999 0.499999 Re\n0.000000 0.000000 0.000000 Ru\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Re", "Ru" ], "chemical_system": "Ca-Cu-Re-Ru", "density": 10.17142131178819, "density_atomic": 0.06267953358013442, "volume": 63.8166841954254, "volume_molar": 9.607826376532978, "formula_full": "Ca1 Cu1 Re1 Ru1", "formula_reduced": "CaCuReRu", "formula_anonymous": "ABCD", "formation_energy": 1.04059092375, "spacegroup": 216 }, { "id": "oqmd-999638", "created_at": "2022-09-04T15:26:16.895960Z", "updated_at": "2022-09-04T15:26:16.895980Z", "structure_string": "Ca1 Cu1 Re1 Os1\n1.0\n0.000000 3.167437 3.167437\n3.167437 0.000000 3.167437\n3.167437 3.167437 0.000000\nCa Cu Os Re\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750001 0.750001 0.750001 Cu\n0.250000 0.250000 0.250000 Os\n0.500000 0.500000 0.500000 Re\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Os", "Re" ], "chemical_system": "Ca-Cu-Os-Re", "density": 12.542715472653, "density_atomic": 0.06293700018543415, "volume": 63.555618923917855, "volume_molar": 9.568522081218827, "formula_full": "Ca1 Cu1 Re1 Os1", "formula_reduced": "CaCuReOs", "formula_anonymous": "ABCD", "formation_energy": 0.51271782625, "spacegroup": 216 }, { "id": "oqmd-999637", "created_at": "2022-09-04T15:26:16.673017Z", "updated_at": "2022-09-04T15:26:16.673042Z", "structure_string": "Ca1 Cu1 Re1 Os1\n1.0\n0.000000 3.158566 3.158566\n3.158566 0.000000 3.158566\n3.158566 3.158566 0.000000\nCa Cu Os Re\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ca\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Re\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Os", "Re" ], "chemical_system": "Ca-Cu-Os-Re", "density": 12.648693203536867, "density_atomic": 0.06346877661636988, "volume": 63.023114880212134, "volume_molar": 9.488351723557201, "formula_full": "Ca1 Cu1 Re1 Os1", "formula_reduced": "CaCuReOs", "formula_anonymous": "ABCD", "formation_energy": 0.49355658625, "spacegroup": 216 }, { "id": "oqmd-999636", "created_at": "2022-09-04T15:26:15.845321Z", "updated_at": "2022-09-04T15:26:15.845335Z", "structure_string": "Ca1 Cu1 Re1 Os1\n1.0\n0.000000 3.180353 3.180353\n3.180353 0.000000 3.180353\n3.180353 3.180353 0.000000\nCa Cu Os Re\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 Ca\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Re\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Os", "Re" ], "chemical_system": "Ca-Cu-Os-Re", "density": 12.390520400416316, "density_atomic": 0.06217331378032776, "volume": 64.33628444082771, "volume_molar": 9.686054021951557, "formula_full": "Ca1 Cu1 Re1 Os1", "formula_reduced": "CaCuReOs", "formula_anonymous": "ABCD", "formation_energy": 1.22402128375, "spacegroup": 216 }, { "id": "oqmd-999635", "created_at": "2022-09-04T15:26:16.576667Z", "updated_at": "2022-09-04T15:26:16.576695Z", "structure_string": "Ca1 Fe1 Cu1 Re1\n1.0\n0.000000 3.138410 3.138410\n3.138410 0.000000 3.138410\n3.138410 3.138410 0.000000\nCa Cu Fe Re\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.749999 0.749999 0.749999 Cu\n0.249999 0.249999 0.249999 Fe\n0.500000 0.500000 0.500000 Re\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Fe", "Re" ], "chemical_system": "Ca-Cu-Fe-Re", "density": 9.284516511339744, "density_atomic": 0.06469950513099469, "volume": 61.824275037364636, "volume_molar": 9.307862166499103, "formula_full": "Ca1 Fe1 Cu1 Re1", "formula_reduced": "CaFeCuRe", "formula_anonymous": "ABCD", "formation_energy": 0.631754176249999, "spacegroup": 216 }, { "id": "oqmd-999634", "created_at": "2022-09-04T15:26:16.547939Z", "updated_at": "2022-09-04T15:26:16.547965Z", "structure_string": "Ca1 Fe1 Cu1 Re1\n1.0\n0.000000 3.094390 3.094390\n3.094390 0.000000 3.094390\n3.094390 3.094390 0.000000\nCa Cu Fe Re\n1 1 1 1\ndirect\n0.500000 0.500000 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"structure_string": "Ca1 Nb1 Cu1 Pd1\n1.0\n0.000000 3.294571 3.294571\n3.294571 0.000000 3.294571\n3.294571 3.294571 0.000000\nCa Cu Nb Pd\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 Ca\n0.750001 0.750001 0.750001 Cu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Pd\n", "nsites": 4, "nelements": 4, "elements": [ "Ca", "Cu", "Nb", "Pd" ], "chemical_system": "Ca-Cu-Nb-Pd", "density": 7.033864365039349, "density_atomic": 0.05592852705139809, "volume": 71.51985240598266, "volume_molar": 10.767565458081307, "formula_full": "Ca1 Nb1 Cu1 Pd1", "formula_reduced": "CaNbCuPd", "formula_anonymous": "ABCD", "formation_energy": 0.330018415, "spacegroup": 216 } ] }{ "count": 1013513, "next": "