| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.554261+00:00", "license": null}, "nsites": 1, "elements": ["Zn"], "nelements": 1, "composition": {"Zn": 1.0}, "composition_reduced": {"Zn": 1.0}, "formula_pretty": "Zn", "formula_anonymous": "A", "chemsys": "Zn", "volume": 3442.7999999999997, "density": 0.03154821655599752, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Zn", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.01098351, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00031919, -0.00048583, -0.00059938, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 4.8646, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.555087+00:00", "license": null}, "nsites": 1, "elements": ["Y"], "nelements": 1, "composition": {"Y": 1.0}, "composition_reduced": {"Y": 1.0}, "formula_pretty": "Y", "formula_anonymous": "A", "chemsys": "Y", "volume": 3442.7999999999997, "density": 0.04288127029758951, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.649}, "label": "Y", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.25679622, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00152579, -0.00063544, -0.00118494, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.5556000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.555814+00:00", "license": null}, "nsites": 1, "elements": ["Tl"], "nelements": 1, "composition": {"Tl": 1.0}, "composition_reduced": {"Tl": 1.0}, "formula_pretty": "Tl", "formula_anonymous": "A", "chemsys": "Tl", "volume": 3442.7999999999997, "density": 0.09857861469873272, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.22}, "label": "Tl", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.17939998, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00047058, -0.00054535, -0.00056894, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 6.634, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.556528+00:00", "license": null}, "nsites": 1, "elements": ["Ti"], "nelements": 1, "composition": {"Ti": 1.0}, "composition_reduced": {"Ti": 1.0}, "formula_pretty": "Ti", "formula_anonymous": "A", "chemsys": "Ti", "volume": 3442.7999999999997, "density": 0.0230873195108614, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.004}, "label": "Ti", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.40532262, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00789897, -0.00112678, 0.00129223, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.06520000000000037, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.556903+00:00", "license": null}, "nsites": 1, "elements": ["Sr"], "nelements": 1, "composition": {"Sr": 1.0}, "composition_reduced": {"Sr": 1.0}, "formula_pretty": "Sr", "formula_anonymous": "A", "chemsys": "Sr", "volume": 3442.7999999999997, "density": 0.04226107622248472, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0}, "label": "Sr", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.02823145, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00041279, -0.00029965, -0.00030156, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 2.2426, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.557600+00:00", "license": null}, "nsites": 1, "elements": ["Ta"], "nelements": 1, "composition": {"Ta": 1.0}, "composition_reduced": {"Ta": 1.0}, "formula_pretty": "Ta", "formula_anonymous": "A", "chemsys": "Ta", "volume": 3442.7999999999997, "density": 0.08727519001343322, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.103}, "label": "Ta", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.5659314, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00042424, -0.00026759, -0.00028057, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.24419999999999975, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.558310+00:00", "license": null}, "nsites": 1, "elements": ["Te"], "nelements": 1, "composition": {"Te": 1.0}, "composition_reduced": {"Te": 1.0}, "formula_pretty": "Te", "formula_anonymous": "A", "chemsys": "Te", "volume": 3442.7999999999997, "density": 0.061544320086613216, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.948}, "label": "Te", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.6573123, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00049995, -8.8e-06, 7.676e-05, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.2614, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.559022+00:00", "license": null}, "nsites": 1, "elements": ["V"], "nelements": 1, "composition": {"V": 1.0}, "composition_reduced": {"V": 1.0}, "formula_pretty": "V", "formula_anonymous": "A", "chemsys": "V", "volume": 3442.7999999999997, "density": 0.024570219292258676, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.497}, "label": "V", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.61232779, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00131395, -0.00098763, -0.00111816, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.00010000000000021103, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.559740+00:00", "license": null}, "nsites": 1, "elements": ["W"], "nelements": 1, "composition": {"W": 1.0}, "composition_reduced": {"W": 1.0}, "formula_pretty": "W", "formula_anonymous": "A", "chemsys": "W", "volume": 3442.7999999999997, "density": 0.0886701238614653, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "W", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.937}, "label": "W", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -4.57101127, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00187502, 0.00194191, 0.00210284, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.5164, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.560459+00:00", "license": null}, "nsites": 1, "elements": ["Si"], "nelements": 1, "composition": {"Si": 1.0}, "composition_reduced": {"Si": 1.0}, "formula_pretty": "Si", "formula_anonymous": "A", "chemsys": "Si", "volume": 3442.7999999999997, "density": 0.013546261769534291, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.572}, "label": "Si", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.82583191, "forces": [[0.0, 0.0, 0.0]], "stress": [-6.58e-06, -0.00033138, 5.037e-05, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.6199, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.561144+00:00", "license": null}, "nsites": 1, "elements": ["Sn"], "nelements": 1, "composition": {"Sn": 1.0}, "composition_reduced": {"Sn": 1.0}, "formula_pretty": "Sn", "formula_anonymous": "A", "chemsys": "Sn", "volume": 3442.7999999999997, "density": 0.05725647521537503, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.757}, "label": "Sn", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.67963499, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00152971, -0.00152429, -0.00111824, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.2953000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.561804+00:00", "license": null}, "nsites": 1, "elements": ["Se"], "nelements": 1, "composition": {"Se": 1.0}, "composition_reduced": {"Se": 1.0}, "formula_pretty": "Se", "formula_anonymous": "A", "chemsys": "Se", "volume": 3442.7999999999997, "density": 0.03808416547052492, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.105}, "label": "Se", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.78345919, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00012749, -3.764e-05, 0.00024177, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.5111000000000008, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.562467+00:00", "license": null}, "nsites": 1, "elements": ["Sb"], "nelements": 1, "composition": {"Sb": 1.0}, "composition_reduced": {"Sb": 1.0}, "formula_pretty": "Sb", "formula_anonymous": "A", "chemsys": "Sb", "volume": 3442.7999999999997, "density": 0.05872755810145788, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.066}, "label": "Sb", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.4302063, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00053505, -0.00022895, -0.00021757, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.9193000000000002, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.563130+00:00", "license": null}, "nsites": 1, "elements": ["Sc"], "nelements": 1, "composition": {"Sc": 1.0}, "composition_reduced": {"Sc": 1.0}, "formula_pretty": "Sc", "formula_anonymous": "A", "chemsys": "Sc", "volume": 3442.7999999999997, "density": 0.02168323697424464, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.773}, "label": "Sc", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.12966897, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00058358, -0.00108697, -0.00186834, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.5099, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.563789+00:00", "license": null}, "nsites": 1, "elements": ["Zr"], "nelements": 1, "composition": {"Zr": 1.0}, "composition_reduced": {"Zr": 1.0}, "formula_pretty": "Zr", "formula_anonymous": "A", "chemsys": "Zr", "volume": 3442.7999999999997, "density": 0.04399936563935113, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.429}, "label": "Zr", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.23742918, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.01197917, -0.00951948, -0.0140922, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.38690000000000024, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.564442+00:00", "license": null}, "nsites": 1, "elements": ["Rh"], "nelements": 1, "composition": {"Rh": 1.0}, "composition_reduced": {"Rh": 1.0}, "formula_pretty": "Rh", "formula_anonymous": "A", "chemsys": "Rh", "volume": 3442.7999999999997, "density": 0.04963361309304841, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Rh", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.823}, "label": "Rh", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.44016062, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00293755, 0.00419102, -0.00111024, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.5781000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.565097+00:00", "license": null}, "nsites": 1, "elements": ["Re"], "nelements": 1, "composition": {"Re": 1.0}, "composition_reduced": {"Re": 1.0}, "formula_pretty": "Re", "formula_anonymous": "A", "chemsys": "Re", "volume": 3442.7999999999997, "density": 0.08981178064551715, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.194}, "label": "Re", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -4.63436797, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00092861, -0.00047829, 7.491e-05, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.3648000000000002, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.565756+00:00", "license": null}, "nsites": 1, "elements": ["O"], "nelements": 1, "composition": {"O": 1.0}, "composition_reduced": {"O": 2.0}, "formula_pretty": "O2", "formula_anonymous": "A", "chemsys": "O", "volume": 3442.7999999999997, "density": 0.007716866730358617, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.548}, "label": "O", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.54690765, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00097587, -0.00119485, -0.00133631, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 3.0343, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.566413+00:00", "license": null}, "nsites": 1, "elements": ["Tc"], "nelements": 1, "composition": {"Tc": 1.0}, "composition_reduced": {"Tc": 1.0}, "formula_pretty": "Tc", "formula_anonymous": "A", "chemsys": "Tc", "volume": 3442.7999999999997, "density": 0.0472675812577437, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Tc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.039}, "label": "Tc", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.40289704, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.01570653, -0.02362763, -0.03538627, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.22199999999999998, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.567089+00:00", "license": null}, "nsites": 1, "elements": ["Os"], "nelements": 1, "composition": {"Os": 1.0}, "composition_reduced": {"Os": 1.0}, "formula_pretty": "Os", "formula_anonymous": "A", "chemsys": "Os", "volume": 3442.7999999999997, "density": 0.09175216308837329, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.538}, "label": "Os", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.88280809, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.08166515, -0.11926837, 0.15347374, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.024099999999999788, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.567748+00:00", "license": null}, "nsites": 1, "elements": ["Rb"], "nelements": 1, "composition": {"Rb": 1.0}, "composition_reduced": {"Rb": 1.0}, "formula_pretty": "Rb", "formula_anonymous": "A", "chemsys": "Rb", "volume": 3442.7999999999997, "density": 0.041223022259393734, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.04}, "label": "Rb", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.16194042, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00405421, -0.00375777, -0.00355512, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.8602000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.568414+00:00", "license": null}, "nsites": 1, "elements": ["P"], "nelements": 1, "composition": {"P": 1.0}, "composition_reduced": {"P": 1.0}, "formula_pretty": "P", "formula_anonymous": "A", "chemsys": "P", "volume": 3442.7999999999997, "density": 0.01493933481829606, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.212}, "label": "P", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.88719667, "forces": [[0.0, 0.0, 0.0]], "stress": [-3.938e-05, -4.67e-05, -3.904e-05, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 2.5623, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.569079+00:00", "license": null}, "nsites": 1, "elements": ["S"], "nelements": 1, "composition": {"S": 1.0}, "composition_reduced": {"S": 1.0}, "formula_pretty": "S", "formula_anonymous": "A", "chemsys": "S", "volume": 3442.7999999999997, "density": 0.015465663194179094, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.117}, "label": "S", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.89091719, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00056895, 0.00056773, -0.00193385, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.7241, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.569743+00:00", "license": null}, "nsites": 1, "elements": ["Th"], "nelements": 1, "composition": {"Th": 1.0}, "composition_reduced": {"Th": 1.0}, "formula_pretty": "Th", "formula_anonymous": "A", "chemsys": "Th", "volume": 3442.7999999999997, "density": 0.1119171209789715, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.135}, "label": "Th", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.04419147, "forces": [[0.0, 0.0, 0.0]], "stress": [0.89281603, 0.98031307, 0.92657223, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.05469999999999997, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.570401+00:00", "license": null}, "nsites": 1, "elements": ["Ni"], "nelements": 1, "composition": {"Ni": 1.0}, "composition_reduced": {"Ni": 1.0}, "formula_pretty": "Ni", "formula_anonymous": "A", "chemsys": "Ni", "volume": 3442.7999999999997, "density": 0.028309133201971978, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.058}, "label": "Ni", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.28412403, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.19367459, -0.19311187, -0.19383753, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.0226999999999995, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.571081+00:00", "license": null}, "nsites": 1, "elements": ["Pb"], "nelements": 1, "composition": {"Pb": 1.0}, "composition_reduced": {"Pb": 1.0}, "formula_pretty": "Pb", "formula_anonymous": "A", "chemsys": "Pb", "volume": 3442.7999999999997, "density": 0.09993717180208667, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.653}, "label": "Pb", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.63069886, "forces": [[0.0, 0.0, 0.0]], "stress": [3.408e-05, -0.00017351, -0.00058642, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.2293000000000003, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.571440+00:00", "license": null}, "nsites": 1, "elements": ["Pd"], "nelements": 1, "composition": {"Pd": 1.0}, "composition_reduced": {"Pd": 1.0}, "formula_pretty": "Pd", "formula_anonymous": "A", "chemsys": "Pd", "volume": 3442.7999999999997, "density": 0.05132873466784779, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Pd", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.47521138, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00415981, 0.00038951, -0.00857605, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.6747000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.572114+00:00", "license": null}, "nsites": 1, "elements": ["Pt"], "nelements": 1, "composition": {"Pt": 1.0}, "composition_reduced": {"Pt": 1.0}, "formula_pretty": "Pt", "formula_anonymous": "A", "chemsys": "Pt", "volume": 3442.7999999999997, "density": 0.09409335532740482, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pt", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.428}, "label": "Pt", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.50244445, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00310913, -0.0012671, -0.00266919, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.5488, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.572768+00:00", "license": null}, "nsites": 1, "elements": ["Ru"], "nelements": 1, "composition": {"Ru": 1.0}, "composition_reduced": {"Ru": 1.0}, "formula_pretty": "Ru", "formula_anonymous": "A", "chemsys": "Ru", "volume": 3442.7999999999997, "density": 0.04874831058898117, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.511}, "label": "Ru", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.68884293, "forces": [[0.0, 0.0, 0.0]], "stress": [0.18975646, 0.09625515, 0.1336341, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.08790000000000031, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.573424+00:00", "license": null}, "nsites": 1, "elements": ["Pa"], "nelements": 1, "composition": {"Pa": 1.0}, "composition_reduced": {"Pa": 1.0}, "formula_pretty": "Pa", "formula_anonymous": "A", "chemsys": "Pa", "volume": 3442.7999999999997, "density": 0.11143374725871755, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pa", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.536}, "label": "Pa", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.03239022, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.02317141, 0.09303045, -0.11194676, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.02079999999999993, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.574072+00:00", "license": null}, "nsites": 1, "elements": ["Pu"], "nelements": 1, "composition": {"Pu": 1.0}, "composition_reduced": {"Pu": 1.0}, "formula_pretty": "Pu", "formula_anonymous": "A", "chemsys": "Pu", "volume": 3442.7999999999997, "density": 0.11768663088662715, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 5.977}, "label": "Pu", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -10.39244586, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00408692, 0.00452191, 0.00500209, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.013799999999999812, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.576229+00:00", "license": null}, "nsites": 1, "elements": ["Ne"], "nelements": 1, "composition": {"Ne": 1.0}, "composition_reduced": {"Ne": 1.0}, "formula_pretty": "Ne", "formula_anonymous": "A", "chemsys": "Ne", "volume": 3442.7999999999997, "density": 0.009733118464356025, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ne", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Ne", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.01216023, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.0022842, -0.00220929, -0.00220097, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 13.131, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.576926+00:00", "license": null}, "nsites": 1, "elements": ["Na"], "nelements": 1, "composition": {"Na": 1.0}, "composition_reduced": {"Na": 1.0}, "formula_pretty": "Na", "formula_anonymous": "A", "chemsys": "Na", "volume": 3442.7999999999997, "density": 0.01108847742386918, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.113}, "label": "Na", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.22858276, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00084009, -0.00070684, -0.00057549, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.6220999999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.577591+00:00", "license": null}, "nsites": 1, "elements": ["Nb"], "nelements": 1, "composition": {"Nb": 1.0}, "composition_reduced": {"Nb": 1.0}, "formula_pretty": "Nb", "formula_anonymous": "A", "chemsys": "Nb", "volume": 3442.7999999999997, "density": 0.044810814959314424, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Nb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.299}, "label": "Nb", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.53481909, "forces": [[0.0, 0.0, 0.0]], "stress": [0.02528907, 0.02924002, 0.01529699, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.13670000000000027, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.578248+00:00", "license": null}, "nsites": 1, "elements": ["N"], "nelements": 1, "composition": {"N": 1.0}, "composition_reduced": {"N": 2.0}, "formula_pretty": "N2", "formula_anonymous": "A", "chemsys": "N", "volume": 3442.7999999999997, "density": 0.006755743167375905, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.926}, "label": "N", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.12555634, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00058017, -0.00058936, -0.00058998, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 4.1653, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.578916+00:00", "license": null}, "nsites": 1, "elements": ["Mn"], "nelements": 1, "composition": {"Mn": 1.0}, "composition_reduced": {"Mn": 1.0}, "formula_pretty": "Mn", "formula_anonymous": "A", "chemsys": "Mn", "volume": 3442.7999999999997, "density": 0.026497841899786528, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.702}, "label": "Mn", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -5.14592659, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.0084285, -0.00811831, -0.00819862, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.6225999999999998, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.579247+00:00", "license": null}, "nsites": 1, "elements": ["Mg"], "nelements": 1, "composition": {"Mg": 1.0}, "composition_reduced": {"Mg": 1.0}, "formula_pretty": "Mg", "formula_anonymous": "A", "chemsys": "Mg", "volume": 3442.7999999999997, "density": 0.011722842474178168, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0}, "label": "Mg", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.00994627, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00334789, -0.00320909, -0.00325733, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 3.3773, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.579955+00:00", "license": null}, "nsites": 1, "elements": ["U"], "nelements": 1, "composition": {"U": 1.0}, "composition_reduced": {"U": 1.0}, "formula_pretty": "U", "formula_anonymous": "A", "chemsys": "U", "volume": 3442.7999999999997, "density": 0.11480664127670571, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.623}, "label": "U", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -4.6443113, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.43243087, -0.344147, -0.40736942, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.0034999999999998366, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.580642+00:00", "license": null}, "nsites": 1, "elements": ["Li"], "nelements": 1, "composition": {"Li": 1.0}, "composition_reduced": {"Li": 1.0}, "formula_pretty": "Li", "formula_anonymous": "A", "chemsys": "Li", "volume": 3442.7999999999997, "density": 0.0033477987909183568, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.058}, "label": "Li", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.29734917, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.0013437, -0.0013162, -0.00128553, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.8826, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.581294+00:00", "license": null}, "nsites": 1, "elements": ["Np"], "nelements": 1, "composition": {"Np": 1.0}, "composition_reduced": {"Np": 1.0}, "formula_pretty": "Np", "formula_anonymous": "A", "chemsys": "Np", "volume": 3442.7999999999997, "density": 0.11431037508250261, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Np", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.902}, "label": "Np", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -7.30273499, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00542157, 0.00501024, 0.00397893, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.026599999999999957, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.581943+00:00", "license": null}, "nsites": 1, "elements": ["Lu"], "nelements": 1, "composition": {"Lu": 1.0}, "composition_reduced": {"Lu": 1.0}, "formula_pretty": "Lu", "formula_anonymous": "A", "chemsys": "Lu", "volume": 3442.7999999999997, "density": 0.08439047846860859, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Lu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.648}, "label": "Lu", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.25255978, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00020293, -0.00021289, -0.00041172, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.00010000000000021103, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.582599+00:00", "license": null}, "nsites": 1, "elements": ["Mo"], "nelements": 1, "composition": {"Mo": 1.0}, "composition_reduced": {"Mo": 1.0}, "formula_pretty": "Mo", "formula_anonymous": "A", "chemsys": "Mo", "volume": 3442.7999999999997, "density": 0.046273997406815606, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.55}, "label": "Mo", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -4.60213279, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00254872, -0.00242031, -0.00257207, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 2.9004, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.582927+00:00", "license": null}, "nsites": 1, "elements": ["Kr"], "nelements": 1, "composition": {"Kr": 1.0}, "composition_reduced": {"Kr": 1.0}, "formula_pretty": "Kr", "formula_anonymous": "A", "chemsys": "Kr", "volume": 3442.7999999999997, "density": 0.040417640553432714, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Kr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0}, "label": "Kr", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.02265396, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00694743, 7.178e-05, 8.192e-05, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 8.7712, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.583585+00:00", "license": null}, "nsites": 1, "elements": ["In"], "nelements": 1, "composition": {"In": 1.0}, "composition_reduced": {"In": 1.0}, "formula_pretty": "In", "formula_anonymous": "A", "chemsys": "In", "volume": 3442.7999999999997, "density": 0.05537927698828179, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.247}, "label": "In", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.19672488, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00048648, -0.00043138, -0.00037919, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 5.0891, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.584245+00:00", "license": null}, "nsites": 1, "elements": ["I"], "nelements": 1, "composition": {"I": 1.0}, "composition_reduced": {"I": 1.0}, "formula_pretty": "I", "formula_anonymous": "A", "chemsys": "I", "volume": 3442.7999999999997, "density": 0.06120885048669282, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.57}, "label": "I", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.18858477, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00025624, -0.00016735, 0.00065189, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 6.144299999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.584607+00:00", "license": null}, "nsites": 1, "elements": ["He"], "nelements": 1, "composition": {"He": 1.0}, "composition_reduced": {"He": 1.0}, "formula_pretty": "He", "formula_anonymous": "A", "chemsys": "He", "volume": 3442.7999999999997, "density": 0.0019305440334429333, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "He", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0}, "label": "He", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.00045595, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00254608, -0.00254086, -0.00251479, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 15.716199999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.585272+00:00", "license": null}, "nsites": 1, "elements": ["Hf"], "nelements": 1, "composition": {"Hf": 1.0}, "composition_reduced": {"Hf": 1.0}, "formula_pretty": "Hf", "formula_anonymous": "A", "chemsys": "Hf", "volume": 3442.7999999999997, "density": 0.0860896997825987, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.348}, "label": "Hf", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.49292389, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00087451, -0.00087572, -0.00036419, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.6137000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.585602+00:00", "license": null}, "nsites": 1, "elements": ["Hg"], "nelements": 1, "composition": {"Hg": 1.0}, "composition_reduced": {"Hg": 1.0}, "formula_pretty": "Hg", "formula_anonymous": "A", "chemsys": "Hg", "volume": 3442.7999999999997, "density": 0.09674902167847763, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Hg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Hg", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.0105212, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00089731, -0.00084572, -0.00062342, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 5.7712, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.586330+00:00", "license": null}, "nsites": 1, "elements": ["K"], "nelements": 1, "composition": {"K": 1.0}, "composition_reduced": {"K": 1.0}, "formula_pretty": "K", "formula_anonymous": "A", "chemsys": "K", "volume": 3442.7999999999997, "density": 0.018857980329486126, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.037}, "label": "K", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.17827125, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00280626, -0.00260771, -0.00249134, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.0206000000000002, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.587018+00:00", "license": null}, "nsites": 1, "elements": ["Ir"], "nelements": 1, "composition": {"Ir": 1.0}, "composition_reduced": {"Ir": 1.0}, "formula_pretty": "Ir", "formula_anonymous": "A", "chemsys": "Ir", "volume": 3442.7999999999997, "density": 0.09271053741448694, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.522}, "label": "Ir", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.42793567, "forces": [[0.0, 0.0, 0.0]], "stress": [0.04333334, 0.02468231, 0.03608158, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.03710000000000058, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.587683+00:00", "license": null}, "nsites": 1, "elements": ["Ge"], "nelements": 1, "composition": {"Ge": 1.0}, "composition_reduced": {"Ge": 1.0}, "formula_pretty": "Ge", "formula_anonymous": "A", "chemsys": "Ge", "volume": 3442.7999999999997, "density": 0.035035888801658185, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.763}, "label": "Ge", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.77924665, "forces": [[0.0, 0.0, 0.0]], "stress": [0.0066051, -0.01206444, -0.00057725, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.5192999999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.588394+00:00", "license": null}, "nsites": 1, "elements": ["F"], "nelements": 1, "composition": {"F": 1.0}, "composition_reduced": {"F": 2.0}, "formula_pretty": "F2", "formula_anonymous": "A", "chemsys": "F", "volume": 3442.7999999999997, "density": 0.009163352724728345, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.847}, "label": "F", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.43794547, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00180754, -0.00142388, -0.00331872, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 9.9927, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.589090+00:00", "license": null}, "nsites": 1, "elements": ["Ga"], "nelements": 1, "composition": {"Ga": 1.0}, "composition_reduced": {"Ga": 1.0}, "formula_pretty": "Ga", "formula_anonymous": "A", "chemsys": "Ga", "volume": 3442.7999999999997, "density": 0.03362895477585371, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.275}, "label": "Ga", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.19854295, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00261576, -0.01394145, -0.05854361, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 5.642799999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.589793+00:00", "license": null}, "nsites": 1, "elements": ["Fe"], "nelements": 1, "composition": {"Fe": 1.0}, "composition_reduced": {"Fe": 1.0}, "formula_pretty": "Fe", "formula_anonymous": "A", "chemsys": "Fe", "volume": 3442.7999999999997, "density": 0.026935286483047924, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.46}, "label": "Fe", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.30583367, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.02082631, -0.01777944, -0.02120559, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.9299, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.590513+00:00", "license": null}, "nsites": 1, "elements": ["Cs"], "nelements": 1, "composition": {"Cs": 1.0}, "composition_reduced": {"Cs": 1.0}, "formula_pretty": "Cs", "formula_anonymous": "A", "chemsys": "Cs", "volume": 3442.7999999999997, "density": 0.06410325762531016, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.02}, "label": "Cs", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.13452777, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00759997, -0.00714696, -0.00667897, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.7127999999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.591201+00:00", "license": null}, "nsites": 1, "elements": ["Cu"], "nelements": 1, "composition": {"Cu": 1.0}, "composition_reduced": {"Cu": 1.0}, "formula_pretty": "Cu", "formula_anonymous": "A", "chemsys": "Cu", "volume": 3442.7999999999997, "density": 0.03064965018984266, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.188}, "label": "Cu", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.23745594, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.01585178, -0.01562756, -0.01572761, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.8283000000000005, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.591890+00:00", "license": null}, "nsites": 1, "elements": ["Cl"], "nelements": 1, "composition": {"Cl": 1.0}, "composition_reduced": {"Cl": 2.0}, "formula_pretty": "Cl2", "formula_anonymous": "A", "chemsys": "Cl", "volume": 3442.7999999999997, "density": 0.01709977100337538, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.705}, "label": "Cl", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.25828681, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00231139, -0.00107416, -0.00246034, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 7.6806, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.592562+00:00", "license": null}, "nsites": 1, "elements": ["Br"], "nelements": 1, "composition": {"Br": 1.0}, "composition_reduced": {"Br": 1.0}, "formula_pretty": "Br", "formula_anonymous": "A", "chemsys": "Br", "volume": 3442.7999999999997, "density": 0.038539477681823996, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Br", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.666}, "label": "Br", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.22687512, "forces": [[0.0, 0.0, 0.0]], "stress": [6.814e-05, 0.00029315, 5.322e-05, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 6.8951, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.592918+00:00", "license": null}, "nsites": 1, "elements": ["Cd"], "nelements": 1, "composition": {"Cd": 1.0}, "composition_reduced": {"Cd": 1.0}, "formula_pretty": "Cd", "formula_anonymous": "A", "chemsys": "Cd", "volume": 3442.7999999999997, "density": 0.05421832731392068, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Cd", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.01374787, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00137596, -0.00119037, -0.00111959, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 4.4767, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.593246+00:00", "license": null}, "nsites": 1, "elements": ["Be"], "nelements": 1, "composition": {"Be": 1.0}, "composition_reduced": {"Be": 1.0}, "formula_pretty": "Be", "formula_anonymous": "A", "chemsys": "Be", "volume": 3442.7999999999997, "density": 0.004346775969332398, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Be", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Be", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.04262353, "forces": [[0.0, 0.0, 0.0]], "stress": [9.467e-05, -0.00010916, -0.00051542, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 3.5922, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.593917+00:00", "license": null}, "nsites": 1, "elements": ["C"], "nelements": 1, "composition": {"C": 1.0}, "composition_reduced": {"C": 1.0}, "formula_pretty": "C", "formula_anonymous": "A", "chemsys": "C", "volume": 3442.7999999999997, "density": 0.005793027940942675, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.989}, "label": "C", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.26281801, "forces": [[0.0, 0.0, 0.0]], "stress": [-4.182e-05, -4.48e-05, -0.00015022, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 2.4863999999999997, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.594572+00:00", "license": null}, "nsites": 1, "elements": ["H"], "nelements": 1, "composition": {"H": 1.0}, "composition_reduced": {"H": 2.0}, "formula_pretty": "H2", "formula_anonymous": "A", "chemsys": "H", "volume": 3442.7999999999997, "density": 0.00048615189645847125, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.379}, "label": "H", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.11723232, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00015971, -0.00016077, -0.00016031, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": null, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.594898+00:00", "license": null}, "nsites": 1, "elements": ["Ca"], "nelements": 1, "composition": {"Ca": 1.0}, "composition_reduced": {"Ca": 1.0}, "formula_pretty": "Ca", "formula_anonymous": "A", "chemsys": "Ca", "volume": 3442.7999999999997, "density": 0.019330511445386247, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0}, "label": "Ca", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.02596217, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00163529, -0.00045703, -0.0016973, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.8203000000000003, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.595558+00:00", "license": null}, "nsites": 1, "elements": ["Al"], "nelements": 1, "composition": {"Al": 1.0}, "composition_reduced": {"Al": 1.0}, "formula_pretty": "Al", "formula_anonymous": "A", "chemsys": "Al", "volume": 3442.7999999999997, "density": 0.013013796614637224, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.137}, "label": "Al", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.21672837, "forces": [[0.0, 0.0, 0.0]], "stress": [0.00015342, 0.00013786, 0.00013147, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 4.272, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.596235+00:00", "license": null}, "nsites": 1, "elements": ["Bi"], "nelements": 1, "composition": {"Bi": 1.0}, "composition_reduced": {"Bi": 1.0}, "formula_pretty": "Bi", "formula_anonymous": "A", "chemsys": "Bi", "volume": 3442.7999999999997, "density": 0.10079589834975286, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.731}, "label": "Bi", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.32462383, "forces": [[0.0, 0.0, 0.0]], "stress": [6.853e-05, 6.097e-05, 9.622e-05, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.7931999999999997, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.596906+00:00", "license": null}, "nsites": 1, "elements": ["As"], "nelements": 1, "composition": {"As": 1.0}, "composition_reduced": {"As": 1.0}, "formula_pretty": "As", "formula_anonymous": "A", "chemsys": "As", "volume": 3442.7999999999997, "density": 0.036136355264899694, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.254}, "label": "As", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.70136472, "forces": [[0.0, 0.0, 0.0]], "stress": [-5.144e-05, -8.854e-05, -9.895e-05, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 2.2962, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.597585+00:00", "license": null}, "nsites": 1, "elements": ["B"], "nelements": 1, "composition": {"B": 1.0}, "composition_reduced": {"B": 1.0}, "formula_pretty": "B", "formula_anonymous": "A", "chemsys": "B", "volume": 3442.7999999999997, "density": 0.0052143859283415, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.419}, "label": "B", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.2911712, "forces": [[0.0, 0.0, 0.0]], "stress": [-7.115e-05, -4.155e-05, -6.615e-05, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 4.687099999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.598297+00:00", "license": null}, "nsites": 1, "elements": ["Au"], "nelements": 1, "composition": {"Au": 1.0}, "composition_reduced": {"Au": 1.0}, "formula_pretty": "Au", "formula_anonymous": "A", "chemsys": "Au", "volume": 3442.7999999999997, "density": 0.09500136025782123, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.441}, "label": "Au", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.18479218, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00063692, -0.00060052, -0.00051564, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.7107999999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.598667+00:00", "license": null}, "nsites": 1, "elements": ["Ar"], "nelements": 1, "composition": {"Ar": 1.0}, "composition_reduced": {"Ar": 1.0}, "formula_pretty": "Ar", "formula_anonymous": "A", "chemsys": "Ar", "volume": 3442.7999999999997, "density": 0.019267809551881072, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ar", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0}, "label": "Ar", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.0235315, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00014873, -9.189e-05, -5.656e-05, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 9.9119, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.599329+00:00", "license": null}, "nsites": 1, "elements": ["Ag"], "nelements": 1, "composition": {"Ag": 1.0}, "composition_reduced": {"Ag": 1.0}, "formula_pretty": "Ag", "formula_anonymous": "A", "chemsys": "Ag", "volume": 3442.7999999999997, "density": 0.05202723376149539, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.344}, "label": "Ag", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.19840574, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00118732, -0.0011324, -0.00096372, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.7736000000000005, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.599988+00:00", "license": null}, "nsites": 1, "elements": ["Ac"], "nelements": 1, "composition": {"Ac": 1.0}, "composition_reduced": {"Ac": 1.0}, "formula_pretty": "Ac", "formula_anonymous": "A", "chemsys": "Ac", "volume": 3442.7999999999997, "density": 0.10948715250518182, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ac", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.356}, "label": "Ac", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.24210133, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00215684, -0.00141198, -6.876e-05, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.00019999999999997797, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.600644+00:00", "license": null}, "nsites": 1, "elements": ["Co"], "nelements": 1, "composition": {"Co": 1.0}, "composition_reduced": {"Co": 1.0}, "formula_pretty": "Co", "formula_anonymous": "A", "chemsys": "Co", "volume": 3442.7999999999997, "density": 0.028424791667764838, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.005}, "label": "Co", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.66614587, "forces": [[0.0, 0.0, 0.0]], "stress": [1.15393601, 1.16835926, 1.18931735, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.06199999999999939, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.601302+00:00", "license": null}, "nsites": 1, "elements": ["Cr"], "nelements": 1, "composition": {"Cr": 1.0}, "composition_reduced": {"Cr": 1.0}, "formula_pretty": "Cr", "formula_anonymous": "A", "chemsys": "Cr", "volume": 3442.7999999999997, "density": 0.025078876345262926, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.597}, "label": "Cr", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -5.44620624, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00096596, 0.00198465, 0.00112624, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 2.378, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.602001+00:00", "license": null}, "nsites": 1, "elements": ["Eu"], "nelements": 1, "composition": {"Eu": 1.0}, "composition_reduced": {"Eu": 1.0}, "formula_pretty": "Eu", "formula_anonymous": "A", "chemsys": "Eu", "volume": 3442.7999999999997, "density": 0.07329561957399756, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Eu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 6.737}, "label": "Eu", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -9.48606277, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.01661234, 0.01937344, -0.00362563, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.6603999999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.602674+00:00", "license": null}, "nsites": 1, "elements": ["Ce"], "nelements": 1, "composition": {"Ce": 1.0}, "composition_reduced": {"Ce": 1.0}, "formula_pretty": "Ce", "formula_anonymous": "A", "chemsys": "Ce", "volume": 3442.7999999999997, "density": 0.06758106546438793, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ce", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.687}, "label": "Ce", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.43642821, "forces": [[0.0, 0.0, 0.0]], "stress": [0.3312429, 0.32451795, 0.28493298, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.007500000000000284, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.603324+00:00", "license": null}, "nsites": 1, "elements": ["Gd"], "nelements": 1, "composition": {"Gd": 1.0}, "composition_reduced": {"Gd": 1.0}, "formula_pretty": "Gd", "formula_anonymous": "A", "chemsys": "Gd", "volume": 3442.7999999999997, "density": 0.07584517502836935, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Gd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 6.518}, "label": "Gd", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -8.11540027, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00195181, -0.00746579, -0.00792695, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.019299999999999873, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.603999+00:00", "license": null}, "nsites": 1, "elements": ["La"], "nelements": 1, "composition": {"La": 1.0}, "composition_reduced": {"La": 1.0}, "formula_pretty": "La", "formula_anonymous": "A", "chemsys": "La", "volume": 3442.7999999999997, "density": 0.0669971999017355, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.521}, "label": "La", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.62794477, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00326676, 0.00015541, -0.0024052, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.0721999999999996, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.604338+00:00", "license": null}, "nsites": 1, "elements": ["Xe"], "nelements": 1, "composition": {"Xe": 1.0}, "composition_reduced": {"Xe": 1.0}, "formula_pretty": "Xe", "formula_anonymous": "A", "chemsys": "Xe", "volume": 3442.7999999999997, "density": 0.06332553618441779, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Xe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Xe", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -0.01020284, "forces": [[-0.0, -0.0, -0.0]], "stress": [-0.0012354, -0.00126682, -0.00122497, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 7.696100000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.604680+00:00", "license": null}, "nsites": 1, "elements": ["Yb"], "nelements": 1, "composition": {"Yb": 1.0}, "composition_reduced": {"Yb": 1.0}, "formula_pretty": "Yb", "formula_anonymous": "A", "chemsys": "Yb", "volume": 3442.7999999999997, "density": 0.08346104347795885, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Yb", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.84040717, "forces": [[-0.0, 0.0, -0.0]], "stress": [7.183e-05, -4.684e-05, -0.00051664, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 1.8454000000000002, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.605367+00:00", "license": null}, "nsites": 1, "elements": ["Sm"], "nelements": 1, "composition": {"Sm": 1.0}, "composition_reduced": {"Sm": 1.0}, "formula_pretty": "Sm", "formula_anonymous": "A", "chemsys": "Sm", "volume": 3442.7999999999997, "density": 0.07252197467259533, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 5.767}, "label": "Sm", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -6.9970228, "forces": [[0.0, -0.0, 0.0]], "stress": [-0.01219868, -0.0185096, -0.0089273, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.17389999999999972, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.606028+00:00", "license": null}, "nsites": 1, "elements": ["Pm"], "nelements": 1, "composition": {"Pm": 1.0}, "composition_reduced": {"Pm": 1.0}, "formula_pretty": "Pm", "formula_anonymous": "A", "chemsys": "Pm", "volume": 3442.7999999999997, "density": 0.06993672737115138, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 4.795}, "label": "Pm", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -5.08859903, "forces": [[-0.0, 0.0, 0.0]], "stress": [0.00188853, -0.00548751, -0.00413084, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.2830999999999997, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.606711+00:00", "license": null}, "nsites": 1, "elements": ["Ho"], "nelements": 1, "composition": {"Ho": 1.0}, "composition_reduced": {"Ho": 1.0}, "formula_pretty": "Ho", "formula_anonymous": "A", "chemsys": "Ho", "volume": 3442.7999999999997, "density": 0.07954956431087418, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ho", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 2.93}, "label": "Ho", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -4.30111439, "forces": [[0.0, -0.0, -0.0]], "stress": [-0.00364318, -0.00185368, -0.0035364, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.7918000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.607045+00:00", "license": null}, "nsites": 1, "elements": ["Ba"], "nelements": 1, "composition": {"Ba": 1.0}, "composition_reduced": {"Ba": 1.0}, "formula_pretty": "Ba", "formula_anonymous": "A", "chemsys": "Ba", "volume": 3442.7999999999997, "density": 0.06623586868757314, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0}, "label": "Ba", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -1.35978407, "forces": [[0.0, 0.0, 0.0]], "stress": [-0.00284748, -0.00227636, -0.0019783, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 1.2095, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.607706+00:00", "license": null}, "nsites": 1, "elements": ["Nd"], "nelements": 1, "composition": {"Nd": 1.0}, "composition_reduced": {"Nd": 1.0}, "formula_pretty": "Nd", "formula_anonymous": "A", "chemsys": "Nd", "volume": 3442.7999999999997, "density": 0.06957112709979045, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -3.924}, "label": "Nd", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.6389801, "forces": [[-0.0, 0.0, -0.0]], "stress": [-0.00452179, -0.00332037, -0.00476715, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.43689999999999984, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.608385+00:00", "license": null}, "nsites": 1, "elements": ["Dy"], "nelements": 1, "composition": {"Dy": 1.0}, "composition_reduced": {"Dy": 1.0}, "formula_pretty": "Dy", "formula_anonymous": "A", "chemsys": "Dy", "volume": 3442.7999999999997, "density": 0.07837736688146275, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.907}, "label": "Dy", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -5.51640166, "forces": [[-0.0, -0.0, 0.0]], "stress": [0.00338997, 0.00333234, 0.00063716, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.5196000000000001, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.609042+00:00", "license": null}, "nsites": 1, "elements": ["Er"], "nelements": 1, "composition": {"Er": 1.0}, "composition_reduced": {"Er": 1.0}, "formula_pretty": "Er", "formula_anonymous": "A", "chemsys": "Er", "volume": 3442.7999999999997, "density": 0.08067273850600971, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 1.954}, "label": "Er", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -3.03880565, "forces": [[0.0, -0.0, -0.0]], "stress": [0.00597515, 0.00491336, 0.0048702, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.2905, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.609724+00:00", "license": null}, "nsites": 1, "elements": ["Tm"], "nelements": 1, "composition": {"Tm": 1.0}, "composition_reduced": {"Tm": 1.0}, "formula_pretty": "Tm", "formula_anonymous": "A", "chemsys": "Tm", "volume": 3442.7999999999997, "density": 0.08148072957538509, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Tm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 0.979}, "label": "Tm", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.10513872, "forces": [[-0.0, 0.0, 0.0]], "stress": [-3.33130251, 1.56236298, 1.56288204, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.01540000000000008, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.610401+00:00", "license": null}, "nsites": 1, "elements": ["Tb"], "nelements": 1, "composition": {"Tb": 1.0}, "composition_reduced": {"Tb": 1.0}, "formula_pretty": "Tb", "formula_anonymous": "A", "chemsys": "Tb", "volume": 3442.7999999999997, "density": 0.07665323362286079, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": 3.998}, "label": "Tb", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -6.45686224, "forces": [[0.0, -0.0, 0.0]], "stress": [108.88640508, 109.31523301, 108.95819391, 0.0, 0.0, 0.0], "matpes_id": null, "bandgap": 0.1318999999999999, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
| {"builder_meta": {"emmet_version": "0.84.6rc3.dev21+g7a6aab3b", "pymatgen_version": "2024.11.13", "run_id": null, "batch_id": null, "database_version": null, "build_date": "2025-02-27 21:14:42.611059+00:00", "license": null}, "nsites": 1, "elements": ["Pr"], "nelements": 1, "composition": {"Pr": 1.0}, "composition_reduced": {"Pr": 1.0}, "formula_pretty": "Pr", "formula_anonymous": "A", "chemsys": "Pr", "volume": 3442.7999999999997, "density": 0.0679628958797215, "density_atomic": 3442.7999999999997, "symmetry": {"crystal_system": "Orthorhombic", "symbol": "Pmmm", "number": 47, "point_group": "mmm", "symprec": 0.1, "angle_tolerance": 5.0, "version": "2.5.0"}, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[15.0, 0.0, 0.0], [0.0, 15.1, 0.0], [0.0, 0.0, 15.2]], "pbc": [true, true, true], "a": 15.0, "b": 15.1, "c": 15.2, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3442.7999999999997}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {"magmom": -2.912}, "label": "Pr", "xyz": [0.0, 0.0, 0.0]}]}, "energy": -2.12706895, "forces": [[0.0, 0.0, 0.0]], "stress": [1.48789093, 1.42904661, 1.51202282, 0.0, 0.0, -0.0], "matpes_id": null, "bandgap": 0.008899999999999686, "functional": "PBE", "formation_energy_per_atom": null, "cohesive_energy_per_atom": null, "abs_forces": [0.0], "bader_charges": null, "bader_magmoms": null, "provenance": null} |
|
|
