{"data": {"formats": ["json"], "description": "Representing a structures.", "properties": {"id": {"type": "string", "description": "Returns the AFLOWLIB unique identifier (AUID) for the entry.", "sortable": true}, "type": {"type": "string", "description": "The name of the type of an entry", "sortable": true}, "immutable_id": {"type": "string", "description": "The entry's immutable ID (AUID)", "sortable": true}, "last_modified": {"type": "timestamp", "description": "Date and time representing when the entry was last modified", "sortable": false}, "elements": {"type": "list", "description": "The chemical symbols of the different elements present in the structure.", "sortable": true}, "nelements": {"type": "integer", "description": "Number of different elements in the structure as an integer.", "sortable": true}, "elements_ratios": {"type": "list", "description": "Relative proportions of different elements in the structure.", "sortable": true}, "chemical_formula_descriptive": {"type": "string", "description": "The chemical formula for a structure as a string in a form chosen by the API implementation.", "sortable": true}, "chemical_formula_reduced": {"type": "string", "description": "The reduced chemical formula for a structure as a string with element symbols and integer chemical proportion numbers.", "sortable": true}, "chemical_formula_hill": {"type": "string", "description": "The chemical formula for a structure in [Hill form](https://dx.doi.org/10.1021/ja02046a005) with element symbols followed by integer chemical proportion numbers. The proportion number MUST be omitted if it is 1.", "sortable": true}, "chemical_formula_anonymous": {"type": "string", "description": "The anonymous formula is the `chemical_formula_reduced`, but where the elements are instead first ordered by their chemical proportion number, and then, in order left to right, replaced by anonymous symbols A, B, C, ..., Z, Aa, Ba, ..., Za, Ab, Bb, ... and so on.", "sortable": true}, "dimension_types": {"type": "list", "description": "List of three integers.\nFor each of the three directions indicated by the three lattice vectors (see property `lattice_vectors`), this list indicates if the direction is periodic (value `1`) or non-periodic (value `0`).\nNote: the elements in this list each refer to the direction of the corresponding entry in `lattice_vectors` and *not* the Cartesian x, y, z directions.", "sortable": true}, "nperiodic_dimensions": {"type": "integer", "description": "An integer specifying the number of periodic dimensions in the structure, equivalent to the number of non-zero entries in `dimension_types`.", "sortable": true}, "lattice_vectors": {"type": "list", "description": "The three lattice vectors in Cartesian coordinates, in \u00e5ngstr\u00f6m (\u00c5).", "sortable": true}, "space_group_hall": {"type": "string", "description": "A Hall space group symbol representing the symmetry of the structure as defined in Hall, S. R. (1981), Acta Cryst. A37, 517-525 and erratum (1981), A37, 921.", "sortable": true}, "space_group_it_number": {"type": "integer", "description": "Space group number for the structure assigned by the International Tables for Crystallography Vol. A.", "sortable": true}, "cartesian_site_positions": {"type": "list", "description": "Cartesian positions of each site in the structure.\nA site is usually used to describe positions of atoms; what atoms can be encountered at a given site is conveyed by the `species_at_sites` property, and the species themselves are described in the `species` property.", "sortable": true}, "nsites": {"type": "integer", "description": "An integer specifying the length of the `cartesian_site_positions` property.", "sortable": true}, "species_at_sites": {"type": "list", "description": "Name of the species at each site (where values for sites are specified with the same order of the property cartesian_site_positions). The properties of the species are found in the property species.", "sortable": true}, "species": {"type": "list", "description": "A list describing the species of the sites of this structure.\nSpecies can represent pure chemical elements, virtual-crystal atoms representing a statistical occupation of a given site by multiple chemical elements, and/or a location to which there are attached atoms, i.e., atoms whose precise location are unknown beyond that they are attached to that position (frequently used to indicate hydrogen atoms attached to another element, e.g., a carbon with three attached hydrogens might represent a methyl group, -CH3).", "sortable": true}, "assemblies": {"type": "list", "description": "A description of groups of sites that are statistically correlated.", "sortable": true}, "structure_features": {"type": "list", "description": "A list of strings that flag which special features are used by the structure.", "sortable": true}, "_aflow_ael_applied_pressure": {"unit": "GPa", "type": "float", "description": "Returns the applied pressure for the AEL calculations.", "sortable": true}, "_aflow_ael_average_external_pressure": {"unit": "GPa", "type": "float", "description": "Returns the average external pressure for the AEL calculations.", "sortable": true}, "_aflow_ael_bulk_modulus_reuss": {"unit": "GPa", "type": "float", "description": "Returns the bulk modulus calculated, using the Reuss method, by AEL.", "sortable": true}, "_aflow_ael_bulk_modulus_voigt": {"unit": "GPa", "type": "float", "description": "Returns the bulk modulus calculated, using the Voigt method, by AEL.", "sortable": true}, "_aflow_ael_bulk_modulus_vrh": {"unit": "GPa", "type": "float", "description": "Returns the bulk modulus calculated, using the Voigt-Reuss-Hill average, by AEL.", "sortable": true}, "_aflow_ael_compliance_tensor": {"unit": "GPa<sup>-1</sup>", "type": "list", "description": "Returns the compliance tensor calculated by AEL.", "sortable": false}, "_aflow_ael_debye_temperature": {"unit": "K", "type": "float", "description": "Returns the Debye temperature calculated by AEL.", "sortable": true}, "_aflow_ael_elastic_anisotropy": {"unit": null, "type": "float", "description": "Returns the elastic anisotropy calculated by AEL.", "sortable": true}, "_aflow_ael_poisson_ratio": {"unit": null, "type": "float", "description": "Returns the isotropic Poisson ratio calculated by AEL.", "sortable": true}, "_aflow_ael_pughs_modulus_ratio": {"unit": "", "type": "float", "description": "Returns the Pugh's modulus ratio calculated by AEL.", "sortable": true}, "_aflow_ael_shear_modulus_reuss": {"unit": "GPa", "type": "float", "description": "Returns the shear modulus calculated, using the Reuss method, by AEL.", "sortable": true}, "_aflow_ael_shear_modulus_voigt": {"unit": "GPa", "type": "float", "description": "Returns the shear modulus calculated, using the Voigt method, by AEL.", "sortable": true}, "_aflow_ael_shear_modulus_vrh": {"unit": "GPa", "type": "float", "description": "Returns the shear modulus calculated, using the Voigt-Reuss-Hill average, by AEL.", "sortable": true}, "_aflow_ael_speed_of_sound_average": {"unit": "m/s", "type": "float", "description": "Returns the average speed of sound calculated by AEL", "sortable": true}, "_aflow_ael_speed_of_sound_longitudinal": {"unit": "m/s", "type": "float", "description": "Returns the longitudinal speed of sound calculated by AEL", "sortable": true}, "_aflow_ael_speed_of_sound_transverse": {"unit": "m/s", "type": "float", "description": "Returns the transverse speed of sound calculated by AEL", "sortable": true}, "_aflow_ael_speed_sound_average": {"unit": "m/s", "type": "float", "description": "Returns the average speed of sound calculated by AEL", "sortable": true}, "_aflow_ael_speed_sound_longitudinal": {"unit": "m/s", "type": "float", "description": "Returns the longitudinal speed of sound calculated by AEL", "sortable": true}, "_aflow_ael_speed_sound_transverse": {"unit": "m/s", "type": "float", "description": "Returns the transverse speed of sound calculated by AEL", "sortable": true}, "_aflow_ael_stiffness_tensor": {"unit": "GPa", "type": "list", "description": "Returns the stiffness tensor calculated by AEL", "sortable": false}, "_aflow_ael_youngs_modulus_vrh": {"unit": "GPa", "type": "float", "description": "Returns the Young modulus calculated, using the Voigt-Reuss-Hill average, by AEL.", "sortable": true}, "_aflow_aflow_prototype_label_orig": {"unit": null, "type": "string", "description": "Returns the AFLOW prototype label for the unrelaxed structure.", "sortable": true}, "_aflow_aflow_prototype_label_relax": {"unit": null, "type": "string", "description": "Returns the AFLOW prototype label for the relaxed structure.", "sortable": true}, "_aflow_aflow_prototype_parameters_relax": {"unit": null, "type": "string", "description": "Returns the AFLOW prototype parameter labels and values for the relaxed structure.", "sortable": true}, "_aflow_aflow_prototype_parameters_orig": {"unit": null, "type": "string", "description": "Returns the AFLOW prototype parameter labels and values for the unrelaxed structure.", "sortable": true}, "_aflow_aflow_prototype_params_list_relax": {"unit": null, "type": "list", "description": "Returns the AFLOW prototype parameter labels for the relaxed structure.", "sortable": false}, "_aflow_aflow_prototype_params_list_orig": {"unit": null, "type": "list", "description": "Returns the AFLOW prototype parameter labels for the unrelaxed structure.", "sortable": false}, "_aflow_aflow_prototype_params_values_relax": {"unit": null, "type": "list", "description": "Returns the AFLOW prototype parameter values for the relaxed structure.", "sortable": false}, "_aflow_aflow_prototype_params_values_orig": {"unit": null, "type": "list", "description": "Returns the AFLOW prototype parameter values for the unrelaxed structure.", "sortable": false}, "_aflow_aflow_version": {"unit": null, "type": "string", "description": "Returns the version number of AFLOW used to perform the calculation.", "sortable": true}, "_aflow_aflowlib_date": {"unit": null, "type": "string", "description": "Returns the date when the AFLOW post-processor generated the entry in the library.", "sortable": true}, "_aflow_aflowlib_entries": {"unit": null, "type": "list", "description": "Returns the AFLOWLIB entries that matched the search criterion.", "sortable": false}, "_aflow_aflowlib_entries_number": {"unit": null, "type": "float", "description": "Returns the number AFLOWLIB entries that matched the search criterion.", "sortable": true}, "_aflow_aflowlib_version": {"unit": null, "type": "string", "description": "Returns the version of the AFLOW post-processor which generated the entry in the library.", "sortable": true}, "_aflow_agl_acoustic_debye": {"unit": "K", "type": "float", "description": "Returns the acoustic Debye temperature calculated by AGL.", "sortable": true}, "_aflow_agl_bulk_modulus_isothermal_300k": {"unit": "GPa", "type": "float", "description": "Returns the isothermal bulk modulus calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_bulk_modulus_static_300k": {"unit": "GPa", "type": "float", "description": "Returns the static bulk modulus calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_debye": {"unit": "K", "type": "float", "description": "Returns the Debye temperature calculated by AGL.", "sortable": true}, "_aflow_agl_gruneisen": {"unit": null, "type": "float", "description": "Returns the Gr&uuml;neisen parameter calculated by AGL.", "sortable": true}, "_aflow_agl_heat_capacity_cp_300k": {"unit": "k<sub>B</sub>/cell", "type": "float", "description": "Returns the heat capacity per cell, at constant pressure, calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_heat_capacity_cv_300k": {"unit": "k<sub>B</sub>/cell", "type": "float", "description": "Returns the heat capacity per cell, at constant volume, calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_poisson_ratio_source": {"unit": "", "type": "string", "description": "Returns the source of the Poisson ratio used for AGL calculations.", "sortable": true}, "_aflow_agl_thermal_conductivity_300k": {"unit": "W m<sup>-1</sup> K<sup>-1</sup>", "type": "float", "description": "Returns the thermal conductivity calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_thermal_expansion_300k": {"unit": "K<sup>-1</sup>", "type": "float", "description": "Returns the thermal expansion coefficient calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_vibrational_entropy_300k_atom": {"unit": "meV/(K atom)", "type": "float", "description": "Returns the vibrational entropy per atom calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_vibrational_entropy_300k_cell": {"unit": "meV/(K cell)", "type": "float", "description": "Returns the vibrational entropy per cell calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_vibrational_free_energy_300k_atom": {"unit": "meV/atom", "type": "float", "description": "Returns the vibrational free energy per atom calculated by AGL at 300 K.", "sortable": true}, "_aflow_agl_vibrational_free_energy_300k_cell": {"unit": "meV/cell", "type": "float", "description": "Returns the vibrational free energy per cell calculated by AGL at 300 K.", "sortable": true}, "_aflow_auid": {"unit": null, "type": "string", "description": "Returns the AFLOWLIB unique identifier (AUID) for the entry.", "sortable": true}, "_aflow_aurl": {"unit": null, "type": "string", "description": "Returns the AFLOWLIB uniform resource locator (AURL) for the entry.", "sortable": true}, "_aflow_author": {"unit": null, "type": "list", "description": "Returns the name (not necessarily an individual) and affiliation associated with authorship of the data.", "sortable": false}, "_aflow_bader_atomic_volumes": {"unit": "&Aring;<sup>3</sup>", "type": "list", "description": "Returns the volume of each atom calculated by the Atoms in Molecules (AIM) Bader analysis.", "sortable": false}, "_aflow_bader_net_charges": {"unit": "e<sup>-</sup>", "type": "list", "description": "Returns the partial charge of each atom calculated by the Atoms in Molecules (AIM) Bader analysis.", "sortable": false}, "_aflow_bravais_lattice_lattice_system": {"unit": null, "type": "string", "description": "Returns the Bravais lattice of the lattice system for the relaxed structure.", "sortable": true}, "_aflow_bravais_lattice_lattice_system_orig": {"unit": null, "type": "string", "description": "Returns the Bravais lattice of the lattice system for the unrelaxed structure.", "sortable": true}, "_aflow_bravais_lattice_lattice_type": {"unit": null, "type": "string", "description": "Returns the lattice centering type for the relaxed structure.", "sortable": true}, "_aflow_bravais_lattice_lattice_type_orig": {"unit": null, "type": "string", "description": "Returns the lattice centering type for the unrelaxed structure.", "sortable": true}, "_aflow_bravais_lattice_lattice_variation_type": {"unit": null, "type": "string", "description": "Returns the Bravais lattice variation of the lattice system for the relaxed structure.", "sortable": true}, "_aflow_bravais_lattice_lattice_variation_type_orig": {"unit": null, "type": "string", "description": "Returns the Bravais lattice variation of the lattice system for the unrelaxed structure.", "sortable": true}, "_aflow_bravais_lattice_orig": {"unit": null, "type": "string", "description": "Returns the Bravais lattice of the crystal for the unrelaxed structure.", "sortable": true}, "_aflow_bravais_lattice_relax": {"unit": null, "type": "string", "description": "Returns the Bravais lattice of the crystal for the relaxed structure.", "sortable": true}, "_aflow_bravais_superlattice_lattice_system": {"unit": null, "type": "string", "description": "Returns the Bravais superlattice of the lattice system for the relaxed structure.", "sortable": true}, "_aflow_bravais_superlattice_lattice_system_orig": {"unit": null, "type": "string", "description": "Returns the Bravais superlattice of the lattice system for the unrelaxed structure.", "sortable": true}, "_aflow_bravais_superlattice_lattice_type": {"unit": null, "type": "string", "description": "Returns the Bravais superlattice centering type for the relaxed structure.", "sortable": true}, "_aflow_bravais_superlattice_lattice_type_orig": {"unit": null, "type": "string", "description": "Returns the Bravais superlattice centering type for the unrelaxed structure.", "sortable": true}, "_aflow_bravais_superlattice_lattice_variation_type": {"unit": null, "type": "string", "description": "Returns the Bravais superlattice variation of the lattice system for the relaxed structure.", "sortable": true}, "_aflow_bravais_superlattice_lattice_variation_type_orig": {"unit": null, "type": "string", "description": "Returns the Bravais superlattice variation of the lattice system for the unrelaxed structure", "sortable": true}, "_aflow_calculation_cores": {"unit": null, "type": "float", "description": "Returns the number of CPUs used by the calculation.", "sortable": true}, "_aflow_calculation_memory": {"unit": "MB", "type": "float", "description": "Returns the maximum RAM used by the calculation.", "sortable": true}, "_aflow_calculation_time": {"unit": "seconds", "type": "float", "description": "Returns the total time taken by the calculation.", "sortable": true}, "_aflow_catalog": {"unit": null, "type": "string", "description": "Returns the database name for the calculation.", "sortable": true}, "_aflow_code": {"unit": null, "type": "string", "description": "Returns the software name and version used to perform the calculation.", "sortable": true}, "_aflow_composition": {"unit": null, "type": "list", "description": "Returns the number of atoms per type in the simulation cell.", "sortable": false}, "_aflow_compound": {"unit": null, "type": "string", "description": "Returns the chemical formula of the structure.", "sortable": true}, "_aflow_corresponding": {"unit": null, "type": "list", "description": "Returns the name (not necessarily an individual) and affiliation associated with the data origin concerning correspondence about data.", "sortable": false}, "_aflow_crystal_class": {"unit": null, "type": "string", "description": "Returns the crystal class for the relaxed structure.", "sortable": true}, "_aflow_crystal_class_orig": {"unit": null, "type": "string", "description": "Returns the crystal class for the unrelaxed structure.", "sortable": true}, "_aflow_crystal_family": {"unit": null, "type": "string", "description": "Returns the crystal family for the relaxed structure.", "sortable": true}, "_aflow_crystal_family_orig": {"unit": null, "type": "string", "description": "Returns the crystal family for the unrelaxed structure.", "sortable": true}, "_aflow_crystal_system": {"unit": null, "type": "string", "description": "Returns the crystal system for the relaxed structure.", "sortable": true}, "_aflow_crystal_system_orig": {"unit": null, "type": "string", "description": "Returns the crystal system for the unrelaxed structure.", "sortable": true}, "_aflow_data_api": {"unit": null, "type": "string", "description": "Returns the REST API version for the entry.", "sortable": true}, "_aflow_data_language": {"unit": null, "type": "list", "description": "Gives the language of the data in AFLOWLIB.", "sortable": false}, "_aflow_data_source": {"unit": null, "type": "string", "description": "Returns the data source for the entry.", "sortable": true}, "_aflow_delta_electronic_energy_convergence": {"unit": "eV", "type": "float", "description": "Returns the change in total energy from the last step of the self-consistent field (SCF) iteration.", "sortable": true}, "_aflow_delta_electronic_energy_threshold": {"unit": "eV", "type": "float", "description": "Returns the threshold for the self-consistent field (SCF) convergence.", "sortable": true}, "_aflow_density": {"unit": "g/cm<sup>3</sup>", "type": "float", "description": "Returns the mass density of the unit cell.", "sortable": true}, "_aflow_dft_type": {"unit": null, "type": "list", "description": "Returns the level of theory used in the calculation, i.e., pseudopotential type, exchange-correlation functional used, and use of GW.", "sortable": false}, "_aflow_eentropy_atom": {"unit": "eV/atom", "type": "float", "description": "Returns the electronic entropy per atom used to converge the calculation.", "sortable": true}, "_aflow_eentropy_cell": {"unit": "eV/cell", "type": "float", "description": "Returns the electronic entropy per cell used to converge the calculation.", "sortable": true}, "_aflow_egap": {"unit": "eV", "type": "float", "description": "Returns the electronic band gap.", "sortable": true}, "_aflow_egap_fit": {"unit": "eV", "type": "float", "description": "Simple cross-validated correction (fit) of Egap.", "sortable": true}, "_aflow_egap_type": {"unit": null, "type": "string", "description": "Returns the electronic band gap type.", "sortable": true}, "_aflow_energy_atom": {"unit": "eV/atom", "type": "float", "description": "Returns the total ab initio energy per atom.", "sortable": true}, "_aflow_energy_cell": {"unit": "eV/cell", "type": "float", "description": "Returns the total ab initio energy per cell.", "sortable": true}, "_aflow_energy_cutoff": {"unit": "eV", "type": "float", "description": "Return the plane-wave energy cut-off used for the calculation.", "sortable": true}, "_aflow_enthalpy_atom": {"unit": "eV/atom", "type": "float", "description": "Returns the enthalpy per atom.", "sortable": true}, "_aflow_enthalpy_cell": {"unit": "eV/cell", "type": "float", "description": "Returns the enthalpy per cell.", "sortable": true}, "_aflow_enthalpy_formation_atom": {"unit": "eV/atom", "type": "float", "description": "Returns the formation enthalpy per atom.", "sortable": true}, "_aflow_enthalpy_formation_cell": {"unit": "eV/cell", "type": "float", "description": "Returns the formation enthalpy per cell.", "sortable": true}, "_aflow_entropic_temperature": {"unit": "K", "type": "float", "description": "Returns the entropic temperature.", "sortable": true}, "_aflow_files": {"unit": null, "type": "list", "description": "Returns the input and output files used in the simulation.", "sortable": false}, "_aflow_forces": {"unit": "eV/&Aring;", "type": "list", "description": "Returns the forces on the atoms for the relaxed structure.", "sortable": false}, "_aflow_geometry": {"unit": "", "type": "list", "description": "Returns the lattice parameters of the relaxed simulation cell.", "sortable": false}, "_aflow_geometry_orig": {"unit": "", "type": "list", "description": "Returns the lattice parameters of the unrelaxed simulation cell.", "sortable": false}, "_aflow_icsd_number": {"unit": "", "type": "float", "description": "Returns the ICSD entry number", "sortable": true}, "_aflow_keywords": {"unit": null, "type": "list", "description": "This includes the list of keywords available in the entry, separated by commas.", "sortable": false}, "_aflow_kpoints": {"unit": null, "type": "list", "description": "Set of k-point meshes uniquely identifying the various steps of the calculations, e.g. relaxation, static and electronic band structure (specifying the k-space symmetry points of the structure).", "sortable": false}, "_aflow_kpoints_bands_nkpts": {"unit": "", "type": "float", "description": "Returns the number of points, between the high-symmetry k-points, used for the band structure calculation.", "sortable": true}, "_aflow_kpoints_bands_path": {"unit": "", "type": "list", "description": "Returns the high-symmetry k-point path used for the band structure calculation.", "sortable": false}, "_aflow_kpoints_relax": {"unit": "", "type": "list", "description": "Returns the k-point grid used for the structural relaxation calculation.", "sortable": false}, "_aflow_kpoints_static": {"unit": "", "type": "list", "description": "Returns the k-point grid used for the static calculation.", "sortable": false}, "_aflow_lattice_system_orig": {"unit": null, "type": "string", "description": "Returns the lattice system for the unrelaxed structure.", "sortable": true}, "_aflow_lattice_system_relax": {"unit": null, "type": "string", "description": "Returns the lattice system for the relaxed structure.", "sortable": true}, "_aflow_lattice_variation_orig": {"unit": null, "type": "string", "description": "Returns the lattice variation for the unrelaxed structure.", "sortable": true}, "_aflow_lattice_variation_relax": {"unit": null, "type": "string", "description": "Returns the lattice variation for the relaxed structure.", "sortable": true}, "_aflow_ldau_j": {"unit": "eV", "type": "list", "description": "Returns the J parameters of the DFT+U calculation.", "sortable": false}, "_aflow_ldau_l": {"unit": null, "type": "list", "description": "Returns The orbitals of the DFT+U calculation.", "sortable": false}, "_aflow_ldau_tluj": {"unit": null, "type": "list", "description": "This vector of numbers contains the parameters of the DFT+U calculations, based on a corrective functional inspired by the Hubbard model.", "sortable": false}, "_aflow_ldau_type": {"unit": null, "type": "float", "description": "Returns the type of DFT+U calculation performed.", "sortable": true}, "_aflow_ldau_u": {"unit": "eV", "type": "list", "description": "Returns the U parameters of the DFT+U calculation.", "sortable": false}, "_aflow_loop": {"unit": null, "type": "list", "description": "Returns information about the type of post-processing that was performed.", "sortable": false}, "_aflow_natoms": {"unit": null, "type": "float", "description": "Returns the number of atoms in the simulation cell.", "sortable": true}, "_aflow_nbondxx": {"unit": "&Aring;", "type": "list", "description": "Returns the nearest neighbors distances for the relaxed structure.", "sortable": false}, "_aflow_node_cpu_cores": {"unit": null, "type": "float", "description": "Returns information about the number of CPUs on the node/cluster where the calculation was performed.", "sortable": true}, "_aflow_node_cpu_mhz": {"unit": "MHz", "type": "float", "description": "Returns information about the speed of CPUs on the node/cluster where the calculation was performed.", "sortable": true}, "_aflow_node_cpu_model": {"unit": null, "type": "string", "description": "Returns information about the model of CPUs on the node/cluster where the calculation was performed.", "sortable": true}, "_aflow_node_ram_gb": {"unit": "Gb", "type": "float", "description": "Returns information about the RAM on the node/cluster where the calculation was performed.", "sortable": true}, "_aflow_nspecies": {"unit": null, "type": "float", "description": "Returns the number of unique species in the structure.", "sortable": true}, "_aflow_pearson_symbol_orig": {"unit": null, "type": "string", "description": "Returns the Pearson symbol for the unrelaxed structure.", "sortable": true}, "_aflow_pearson_symbol_relax": {"unit": null, "type": "string", "description": "Returns the Pearson symbol for the relaxed structure.", "sortable": true}, "_aflow_pearson_symbol_superlattice": {"unit": null, "type": "string", "description": "Returns the Pearson symbol of the superlattice for the relaxed structure.", "sortable": true}, "_aflow_pearson_symbol_superlattice_orig": {"unit": null, "type": "string", "description": "Returns the Pearson symbol of the superlattice for the unrelaxed structure.", "sortable": true}, "_aflow_point_group_hermann_mauguin": {"unit": null, "type": "string", "description": "Returns the point group, in Hermann-Mauguin notation, for the relaxed structure.", "sortable": true}, "_aflow_point_group_hermann_mauguin_orig": {"unit": null, "type": "string", "description": "Returns the point group, in Hermann-Mauguin notation, for the unrelaxed structure.", "sortable": true}, "_aflow_point_group_orbifold": {"unit": null, "type": "string", "description": "Returns the point group orbifold for the relaxed structure.", "sortable": true}, "_aflow_point_group_orbifold_orig": {"unit": null, "type": "string", "description": "Returns the point group orbifold for the unrelaxed structure.", "sortable": true}, "_aflow_point_group_order": {"unit": null, "type": "float", "description": "Returns the point group order for the relaxed structure.", "sortable": true}, "_aflow_point_group_order_orig": {"unit": null, "type": "float", "description": "Returns the point group order for the unrelaxed structure.", "sortable": true}, "_aflow_point_group_schoenflies": {"unit": null, "type": "string", "description": "Returns the point group, in Schoenflies notation, for the relaxed structure.", "sortable": true}, "_aflow_point_group_schoenflies_orig": {"unit": null, "type": "string", "description": "Returns the point group, in Schoenflies notation, for the unrelaxed structure.", "sortable": true}, "_aflow_point_group_structure": {"unit": null, "type": "string", "description": "Returns the point group structure for the relaxed structure.", "sortable": true}, "_aflow_point_group_structure_orig": {"unit": null, "type": "string", "description": "Returns the point group structure for the unrelaxed structure", "sortable": true}, "_aflow_point_group_type": {"unit": null, "type": "string", "description": "Returns the point group type for the relaxed structure.", "sortable": true}, "_aflow_point_group_type_orig": {"unit": null, "type": "string", "description": "Returns the point group type for the unrelaxed structure.", "sortable": true}, "_aflow_positions_cartesian": {"unit": "&Aring;", "type": "list", "description": "Returns the Cartesian coordinates of the atoms for the relaxed structure.", "sortable": false}, "_aflow_positions_fractional": {"unit": null, "type": "list", "description": "Returns the fractional coordinates of the atoms for the relaxed structure.", "sortable": false}, "_aflow_pressure": {"unit": "kbar", "type": 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structure.", "sortable": true}, "_aflow_reciprocal_lattice_variation_type": {"unit": null, "type": "string", "description": "Returns the reciprocal lattice centering type variation for the relaxed structure.", "sortable": true}, "_aflow_reciprocal_lattice_variation_type_orig": {"unit": null, "type": "string", "description": "Returns the reciprocal lattice centering type variation for the unrelaxed structure.", "sortable": true}, "_aflow_reciprocal_volume_cell": {"unit": "&Aring;<sup>-3</sup>", "type": "float", "description": "Returns the volume of the reciprocal cell for the relaxed structure.", "sortable": true}, "_aflow_reciprocal_volume_cell_orig": {"unit": "&Aring;<sup>-3</sup>", "type": "float", "description": "Returns the volume of the reciprocal cell for the unrelaxed structure.", "sortable": true}, "_aflow_scintillation_attenuation_length": {"unit": "cm", "type": "float", "description": "Returns the scintillation attenuation length.", "sortable": true}, "_aflow_sg": {"unit": null, "type": "list", "description": "Returns the space groups for the structure, before the first relaxation step (unrelaxed), after the first relaxation step and after the last relaxation step (relaxed), using a loose tolerance.", "sortable": false}, "_aflow_sg2": {"unit": null, "type": "list", "description": "Returns the space groups for the structure, before the first relaxation step (unrelaxed), after the first relaxation step and after the last relaxation step (relaxed), using a tight (default) tolerance.", "sortable": false}, "_aflow_spacegroup_orig": {"unit": null, "type": "float", "description": "Returns the space group for the unrelaxed structure.", "sortable": true}, "_aflow_spacegroup_relax": {"unit": null, "type": "float", "description": "Returns the space group number for the relaxed structure.", "sortable": true}, "_aflow_species": {"unit": null, "type": "list", "description": "Returns the unique species.", "sortable": false}, "_aflow_species_pp": {"unit": null, "type": "list", "description": "Returns the pseudopotential of the species.", "sortable": false}, "_aflow_species_pp_zval": {"unit": "e<sup>-</sup>", "type": "list", "description": "Returns the number of valence electrons of the species.", "sortable": false}, "_aflow_species_pp_version": {"unit": null, "type": "list", "description": "Returns the pseudopotential version of the species.", "sortable": false}, "_aflow_spind": {"unit": "&mu;<sub>B</sub>", "type": "list", "description": "Returns the magnetic moment on each atom.", "sortable": false}, "_aflow_spind_magmom_orig": {"unit": "&mu;<sub>B</sub>", "type": "list", "description": "Returns the magnetic moment on each atom of the unrelaxed structure.", "sortable": false}, "_aflow_spinf": {"unit": "&mu;<sub>B</sub>/cell", "type": "float", "description": "Returns the magnetization of the simulation cell, at the Fermi energy.", "sortable": true}, "_aflow_spin_atom": {"unit": "&mu;<sub>B</sub>/atom", "type": "float", "description": "Returns the magnetization of the simulation cell per atom", "sortable": true}, "_aflow_spin_cell": {"unit": "&mu;<sub>B</sub>/cell", "type": "float", "description": "Returns the magnetization of the simulation cell.", "sortable": true}, "_aflow_sponsor": {"unit": null, "type": "list", "description": "Returns information about funding agencies and other sponsors for the entry.", "sortable": false}, "_aflow_stoich": {"unit": null, "type": "list", "description": "Similar to composition, returns a comma delimited stoichiometry description of the structure entry in the calculated cell.", "sortable": false}, "_aflow_stoichiometry": {"unit": null, "type": "list", "description": "Returns the normalized composition of the structure.", "sortable": false}, "_aflow_stress_tensor": {"unit": "kbar", "type": "list", "description": "Returns the stress tensor for the relaxed structure.", "sortable": false}, "_aflow_valence_cell_iupac": {"unit": null, "type": "float", "description": "Returns the sum of the valence electrons, based on IUPAC standards, of the atoms in the simulation cell.", "sortable": true}, "_aflow_valence_cell_std": {"unit": null, "type": "float", "description": "Returns the sum of the valence electrons, based on the outermost shell(s), of the atoms in the simulation cell.", "sortable": true}, "_aflow_volume_atom": {"unit": "&Aring;<sup>3</sup>/atom", "type": "float", "description": "Returns the volume per atom of the simulation cell for the relaxed structure.", "sortable": true}, "_aflow_volume_cell": {"unit": "&Aring;<sup>3</sup>", "type": "float", "description": "Returns the volume of the simulation cell for the relaxed structure.", "sortable": true}, "_aflow_wyckoff_letters": {"unit": "", "type": "list", "description": "Returns the Wyckoff letters of each site for the relaxed structure.", "sortable": false}, "_aflow_wyckoff_letters_orig": {"unit": "", "type": "list", "description": "Returns the Wyckoff letters of each site for the unrelaxed structure.", "sortable": false}, 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