Oqmd Structure
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"created_at": "2022-09-04T15:26:15.290814Z", "updated_at": "2022-09-04T15:26:15.290842Z", "structure_string": "Ba1 Cu1 Tc1 Ru1\n1.0\n0.000000 3.341118 3.341118\n3.341118 0.000000 3.341118\n3.341118 3.341118 0.000000\nBa Cu Ru Tc\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Ru", "Tc" ], "chemical_system": "Ba-Cu-Ru-Tc", "density": 8.903110414061148, "density_atomic": 0.053623425471956344, "volume": 74.59426481607177, "volume_molar": 11.230429065277493, "formula_full": "Ba1 Cu1 Tc1 Ru1", "formula_reduced": "BaCuTcRu", "formula_anonymous": "ABCD", "formation_energy": 1.23483205625, "spacegroup": 216 }, { "id": "oqmd-999283", "created_at": "2022-09-04T15:26:15.637553Z", "updated_at": "2022-09-04T15:26:15.637577Z", "structure_string": "Ba1 Cu1 Tc1 Os1\n1.0\n0.000000 3.366527 3.366527\n3.366527 0.000000 3.366527\n3.366527 3.366527 0.000000\nBa Cu Os Tc\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Cu\n0.250001 0.250001 0.250001 Os\n0.499999 0.499999 0.499999 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Os", "Tc" ], "chemical_system": "Ba-Cu-Os-Tc", "density": 10.64322204382274, "density_atomic": 0.052418391471722975, "volume": 76.30909472217961, "volume_molar": 11.488602742128467, "formula_full": "Ba1 Cu1 Tc1 Os1", "formula_reduced": "BaCuTcOs", "formula_anonymous": "ABCD", "formation_energy": 1.19876544375, "spacegroup": 216 }, { "id": "oqmd-999282", "created_at": "2022-09-04T15:26:15.195242Z", "updated_at": "2022-09-04T15:26:15.195271Z", "structure_string": "Ba1 Cu1 Tc1 Os1\n1.0\n0.000000 3.334268 3.334268\n3.334268 0.000000 3.334268\n3.334268 3.334268 0.000000\nBa Cu Os Tc\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 Ba\n0.750001 0.750001 0.750001 Cu\n0.000000 0.000000 0.000000 Os\n0.249999 0.249999 0.249999 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Os", "Tc" ], "chemical_system": "Ba-Cu-Os-Tc", "density": 10.955139580059798, "density_atomic": 0.0539546006623279, "volume": 74.13640265885378, "volume_molar": 11.161496306291394, "formula_full": "Ba1 Cu1 Tc1 Os1", "formula_reduced": "BaCuTcOs", "formula_anonymous": "ABCD", "formation_energy": 1.12098049625, "spacegroup": 216 }, { "id": "oqmd-999281", "created_at": "2022-09-04T15:26:15.638060Z", "updated_at": "2022-09-04T15:26:15.638077Z", "structure_string": "Ba1 Cu1 Tc1 Os1\n1.0\n0.000000 3.318407 3.318407\n3.318407 0.000000 3.318407\n3.318407 3.318407 0.000000\nBa Cu Os Tc\n1 1 1 1\ndirect\n0.249999 0.249999 0.249999 Ba\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Os\n0.499999 0.499999 0.499999 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Os", "Tc" ], "chemical_system": "Ba-Cu-Os-Tc", "density": 11.112978546844573, "density_atomic": 0.054731965328436556, "volume": 73.08343444268314, "volume_molar": 11.002968235951752, "formula_full": "Ba1 Cu1 Tc1 Os1", "formula_reduced": "BaCuTcOs", "formula_anonymous": "ABCD", "formation_energy": 1.50216771875, "spacegroup": 216 }, { "id": "oqmd-999280", "created_at": "2022-09-04T15:26:15.160841Z", "updated_at": "2022-09-04T15:26:15.160869Z", "structure_string": "Ba1 Fe1 Cu1 Tc1\n1.0\n0.000000 3.380226 3.380226\n3.380226 0.000000 3.380226\n3.380226 3.380226 0.000000\nBa Cu Fe Tc\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.749999 0.749999 0.749999 Cu\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500001 0.500001 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Fe", "Tc" ], "chemical_system": "Ba-Cu-Fe-Tc", "density": 7.625443632520973, "density_atomic": 0.05178366468953535, "volume": 77.24443652224436, "volume_molar": 11.62942174159601, "formula_full": "Ba1 Fe1 Cu1 Tc1", "formula_reduced": "BaFeCuTc", "formula_anonymous": "ABCD", "formation_energy": 1.02396342625, "spacegroup": 216 }, { "id": "oqmd-999279", "created_at": "2022-09-04T15:26:15.653814Z", "updated_at": "2022-09-04T15:26:15.653833Z", "structure_string": "Ba1 Fe1 Cu1 Tc1\n1.0\n0.000000 3.366356 3.366356\n3.366356 0.000000 3.366356\n3.366356 3.366356 0.000000\nBa Cu Fe Tc\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ba\n0.749999 0.749999 0.749999 Cu\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Fe", "Tc" ], "chemical_system": "Ba-Cu-Fe-Tc", "density": 7.720087163095746, "density_atomic": 0.05242637993188743, "volume": 76.2974671376665, "volume_molar": 11.48685216836255, "formula_full": "Ba1 Fe1 Cu1 Tc1", "formula_reduced": "BaFeCuTc", "formula_anonymous": "ABCD", "formation_energy": 1.05372947125, "spacegroup": 216 }, { "id": "oqmd-999278", "created_at": "2022-09-04T15:26:15.678463Z", "updated_at": "2022-09-04T15:26:15.678490Z", "structure_string": "Ba1 Fe1 Cu1 Tc1\n1.0\n0.000000 3.310852 3.310852\n3.310852 0.000000 3.310852\n3.310852 3.310852 0.000000\nBa Cu Fe Tc\n1 1 1 1\ndirect\n0.249999 0.249999 0.249999 Ba\n0.749999 0.749999 0.749999 Cu\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Tc\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Fe", "Tc" ], "chemical_system": "Ba-Cu-Fe-Tc", "density": 8.114897268037433, "density_atomic": 0.05510749791998034, "volume": 72.58540400089039, "volume_molar": 10.927988000370727, "formula_full": "Ba1 Fe1 Cu1 Tc1", "formula_reduced": "BaFeCuTc", "formula_anonymous": "ABCD", "formation_energy": 1.20900719625, "spacegroup": 216 }, { "id": "oqmd-999277", "created_at": "2022-09-04T15:26:15.645282Z", "updated_at": "2022-09-04T15:26:15.645311Z", "structure_string": "Ba1 Cr1 Cu1 Rh1\n1.0\n0.000000 3.441133 3.441133\n3.441133 0.000000 3.441133\n3.441133 3.441133 0.000000\nBa Cr Cu Rh\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250001 0.250001 0.250001 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Rh\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cr", "Cu", "Rh" ], "chemical_system": "Ba-Cr-Cu-Rh", "density": 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"ABCD", "formation_energy": 0.560860979999999, "spacegroup": 216 }, { "id": "oqmd-999275", "created_at": "2022-09-04T15:26:15.132632Z", "updated_at": "2022-09-04T15:26:15.132647Z", "structure_string": "Ba1 Cr1 Cu1 Rh1\n1.0\n0.000000 3.426895 3.426895\n3.426895 0.000000 3.426895\n3.426895 3.426895 0.000000\nBa Cr Cu Rh\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Cr\n0.750001 0.750001 0.750001 Cu\n0.499999 0.499999 0.499999 Rh\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cr", "Cu", "Rh" ], "chemical_system": "Ba-Cr-Cu-Rh", "density": 7.339925422337491, "density_atomic": 0.049696705809233264, "volume": 80.48823226542373, "volume_molar": 12.117786605648885, "formula_full": "Ba1 Cr1 Cu1 Rh1", "formula_reduced": "BaCrCuRh", "formula_anonymous": "ABCD", "formation_energy": 0.66547326, "spacegroup": 216 }, { "id": "oqmd-999274", "created_at": "2022-09-04T15:26:14.497260Z", "updated_at": "2022-09-04T15:26:14.497280Z", "structure_string": "Ba1 Cu1 Mo1 Rh1\n1.0\n0.000000 3.350982 3.350982\n3.350982 0.000000 3.350982\n3.350982 3.350982 0.000000\nBa Cu Mo Rh\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Mo\n0.500000 0.500000 0.500000 Rh\n", "nsites": 4, "nelements": 4, "elements": [ "Ba", "Cu", "Mo", "Rh" ], "chemical_system": "Ba-Cu-Mo-Rh", "density": 8.81976605894704, "density_atomic": 0.05315127790743192, "volume": 75.25689235480634, "volume_molar": 11.33018997302029, "formula_full": "Ba1 Cu1 Mo1 Rh1", "formula_reduced": "BaCuMoRh", "formula_anonymous": "ABCD", "formation_energy": 0.825073109999999, "spacegroup": 216 } ] }{ "count": 1013513, "next": "