Oqmd Structure
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"created_at": "2022-09-04T15:26:13.985157Z", "updated_at": "2022-09-04T15:26:13.985179Z", "structure_string": "Mn1 V1 Cu1 As1\n1.0\n0.000000 2.999839 2.999839\n2.999839 0.000000 2.999839\n2.999839 2.999839 0.000000\nAs Cu Mn V\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 As\n0.749999 0.749999 0.749999 Cu\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Mn", "V" ], "chemical_system": "As-Cu-Mn-V", "density": 7.515061342994281, "density_atomic": 0.07408600128016388, "volume": 53.99130646656966, "volume_molar": 8.128581183949517, "formula_full": "Mn1 V1 Cu1 As1", "formula_reduced": "MnVCuAs", "formula_anonymous": "ABCD", "formation_energy": 0.0510855128017242, "spacegroup": 216 }, { "id": "oqmd-998950", "created_at": "2022-09-04T15:26:13.834474Z", "updated_at": "2022-09-04T15:26:13.834499Z", "structure_string": "Cu1 B1 As1 Ir1\n1.0\n0.000000 2.930934 2.930934\n2.930934 0.000000 2.930934\n2.930934 2.930934 0.000000\nAs B Cu Ir\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.500001 0.500001 0.500001 B\n0.750000 0.750000 0.750000 Cu\n0.249999 0.249999 0.249999 Ir\n", "nsites": 4, "nelements": 4, "elements": [ "As", "B", "Cu", "Ir" ], "chemical_system": "As-B-Cu-Ir", "density": 11.26123696993794, "density_atomic": 0.07943499616172882, "volume": 50.355639117248046, "volume_molar": 7.581218670595747, "formula_full": "Cu1 B1 As1 Ir1", "formula_reduced": "CuBAsIr", "formula_anonymous": "ABCD", "formation_energy": 0.59755017125, "spacegroup": 216 }, { "id": "oqmd-998949", "created_at": "2022-09-04T15:26:14.673793Z", "updated_at": "2022-09-04T15:26:14.673816Z", "structure_string": "Cu1 B1 As1 Ir1\n1.0\n0.000000 2.949940 2.949940\n2.949940 0.000000 2.949940\n2.949940 2.949940 0.000000\nAs B Cu Ir\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 B\n0.750002 0.750002 0.750002 Cu\n0.000000 0.000000 0.000000 Ir\n", "nsites": 4, "nelements": 4, "elements": [ "As", "B", "Cu", "Ir" ], "chemical_system": "As-B-Cu-Ir", "density": 11.044973185471129, "density_atomic": 0.07790950540659228, "volume": 51.34161716371956, "volume_molar": 7.729661135148779, "formula_full": "Cu1 B1 As1 Ir1", "formula_reduced": "CuBAsIr", "formula_anonymous": "ABCD", "formation_energy": 0.79518757125, "spacegroup": 216 }, { "id": "oqmd-998948", "created_at": "2022-09-04T15:26:13.950549Z", "updated_at": "2022-09-04T15:26:13.950576Z", "structure_string": "Cu1 B1 As1 Ir1\n1.0\n0.000000 2.981307 2.981307\n2.981307 0.000000 2.981307\n2.981307 2.981307 0.000000\nAs B Cu Ir\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.499999 0.499999 0.499999 B\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Ir\n", "nsites": 4, "nelements": 4, "elements": [ "As", "B", "Cu", "Ir" ], "chemical_system": "As-B-Cu-Ir", "density": 10.700008305645769, "density_atomic": 0.07547617734698306, "volume": 52.9968546447575, "volume_molar": 7.978862962699735, "formula_full": "Cu1 B1 As1 Ir1", "formula_reduced": "CuBAsIr", "formula_anonymous": "ABCD", "formation_energy": 0.904076776249999, "spacegroup": 216 }, { "id": "oqmd-998947", "created_at": "2022-09-04T15:26:14.142851Z", "updated_at": "2022-09-04T15:26:14.142871Z", "structure_string": "Co1 Cu1 B1 As1\n1.0\n0.000000 2.821368 2.821368\n2.821368 0.000000 2.821368\n2.821368 2.821368 0.000000\nAs B Co Cu\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 B\n0.249999 0.249999 0.249999 Co\n0.750001 0.750001 0.750001 Cu\n", "nsites": 4, "nelements": 4, "elements": [ "As", "B", "Co", "Cu" ], "chemical_system": "As-B-Co-Cu", "density": 7.6974206615389535, "density_atomic": 0.089053457761582, "volume": 44.9168409688143, "volume_molar": 6.762388470218362, "formula_full": "Co1 Cu1 B1 As1", "formula_reduced": "CoCuBAs", "formula_anonymous": "ABCD", "formation_energy": 0.60563663625, "spacegroup": 216 }, { "id": "oqmd-998946", "created_at": "2022-09-04T15:26:13.822938Z", "updated_at": "2022-09-04T15:26:13.822965Z", "structure_string": "Co1 Cu1 B1 As1\n1.0\n0.000000 2.859574 2.859574\n2.859574 0.000000 2.859574\n2.859574 2.859574 0.000000\nAs B Co Cu\n1 1 1 1\ndirect\n0.499999 0.499999 0.499999 As\n0.249999 0.249999 0.249999 B\n0.000000 0.000000 0.000000 Co\n0.750002 0.750002 0.750002 Cu\n", "nsites": 4, "nelements": 4, "elements": [ "As", "B", "Co", "Cu" ], "chemical_system": "As-B-Co-Cu", "density": 7.392994974248209, "density_atomic": 0.0855314779612385, "volume": 46.766408056373535, "volume_molar": 7.040847303876986, "formula_full": "Co1 Cu1 B1 As1", "formula_reduced": "CoCuBAs", "formula_anonymous": "ABCD", "formation_energy": 0.81871271375, "spacegroup": 216 }, { "id": "oqmd-998945", "created_at": "2022-09-04T15:26:14.309001Z", "updated_at": "2022-09-04T15:26:14.309023Z", "structure_string": "Co1 Cu1 B1 As1\n1.0\n0.000000 2.849451 2.849451\n2.849451 0.000000 2.849451\n2.849451 2.849451 0.000000\nAs B Co Cu\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Co\n0.750002 0.750002 0.750002 Cu\n", "nsites": 4, "nelements": 4, "elements": [ "As", "B", "Co", "Cu" ], "chemical_system": "As-B-Co-Cu", "density": 7.4720686043162745, "density_atomic": 0.08644630131375534, "volume": 46.271499638626175, "volume_molar": 6.9663371000023995, "formula_full": "Co1 Cu1 B1 As1", "formula_reduced": "CoCuBAs", "formula_anonymous": "ABCD", "formation_energy": 0.80346011125, "spacegroup": 216 }, { "id": "oqmd-998944", "created_at": "2022-09-04T15:26:14.845281Z", "updated_at": "2022-09-04T15:26:14.845314Z", "structure_string": "Hf1 Cu1 As1 Ru1\n1.0\n0.000000 3.180737 3.180737\n3.180737 0.000000 3.180737\n3.180737 3.180737 0.000000\nAs Cu Hf Ru\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.750001 0.750001 0.750001 Cu\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Ru\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Hf", "Ru" ], "chemical_system": "As-Cu-Hf-Ru", "density": 10.785512239074512, "density_atomic": 0.06215079855478965, "volume": 64.35959139726516, "volume_molar": 9.689562966260397, "formula_full": "Hf1 Cu1 As1 Ru1", "formula_reduced": "HfCuAsRu", "formula_anonymous": "ABCD", "formation_energy": -0.0570723525000005, "spacegroup": 216 }, { "id": "oqmd-998943", "created_at": "2022-09-04T15:26:13.921260Z", "updated_at": "2022-09-04T15:26:13.921277Z", "structure_string": "Hf1 Cu1 As1 Ru1\n1.0\n0.000000 3.123293 3.123293\n3.123293 0.000000 3.123293\n3.123293 3.123293 0.000000\nAs Cu Hf Ru\n1 1 1 1\ndirect\n0.250001 0.250001 0.250001 As\n0.750000 0.750000 0.750000 Cu\n0.499999 0.499999 0.499999 Hf\n0.000000 0.000000 0.000000 Ru\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Hf", "Ru" ], "chemical_system": "As-Cu-Hf-Ru", "density": 11.391630114105084, "density_atomic": 0.0656435125878799, "volume": 60.93519134347086, "volume_molar": 9.174007487697876, "formula_full": "Hf1 Cu1 As1 Ru1", "formula_reduced": "HfCuAsRu", "formula_anonymous": "ABCD", "formation_energy": -0.258668215, "spacegroup": 216 }, { "id": "oqmd-998942", "created_at": "2022-09-04T15:26:14.546052Z", "updated_at": "2022-09-04T15:26:14.546074Z", "structure_string": "Hf1 Cu1 As1 Os1\n1.0\n0.000000 3.183970 3.183970\n3.183970 0.000000 3.183970\n3.183970 3.183970 0.000000\nAs Cu Hf Os\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.749999 0.749999 0.749999 Cu\n0.249999 0.249999 0.249999 Hf\n0.000000 0.000000 0.000000 Os\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Hf", "Os" ], "chemical_system": "As-Cu-Hf-Os", "density": 13.046103742557277, "density_atomic": 0.06196166714990136, "volume": 64.55604221111355, "volume_molar": 9.719139327595684, "formula_full": "Hf1 Cu1 As1 Os1", "formula_reduced": "HfCuAsOs", "formula_anonymous": "ABCD", "formation_energy": 0.1140810875, "spacegroup": 216 }, { "id": "oqmd-998941", "created_at": "2022-09-04T15:26:13.888375Z", "updated_at": "2022-09-04T15:26:13.888388Z", "structure_string": "Hf1 Cu1 As1 Os1\n1.0\n0.000000 3.122156 3.122156\n3.122156 0.000000 3.122156\n3.122156 3.122156 0.000000\nAs Cu Hf Os\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 As\n0.750001 0.750001 0.750001 Cu\n0.500001 0.500001 0.500001 Hf\n0.000000 0.000000 0.000000 Os\n", "nsites": 4, "nelements": 4, "elements": [ "As", "Cu", "Hf", "Os" ], "chemical_system": "As-Cu-Hf-Os", "density": 13.8364262295981, "density_atomic": 0.06571525518273014, "volume": 60.868667235293536, "volume_molar": 9.163992049113444, "formula_full": "Hf1 Cu1 As1 Os1", "formula_reduced": "HfCuAsOs", "formula_anonymous": "ABCD", "formation_energy": -0.0879305400000003, "spacegroup": 216 } ] }{ "count": 1013513, "next": "