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OPTIMADE provider "AFLOW" (id: aflow)

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General information

Short description: Automatic FLOW (AFLOW) database for computational materials science

Project homepage: https://aflow.org

Index Meta-Database URL: https://providers.optimade.org/index-metadbs/aflow

Number of structures: 3,530,330

Detailed information

(information checked on Tuesday January 21, 2025 at 05:31 UTC)
Index metaDB (/info)State of the /info endpoint of the index meta-database found found Index metaDB versionVersion of the index meta-database v1 Index metaDB (/links)State of the /links endpoint of the index meta-database found found

Databases served by this provider

  • AFLOW (aflow, default sub-database)

    https://aflow.org/API/optimade

    The AFLOW OPTIMADE endpoint

    Properties served by this database:

    By entry type (click to expand):
    • references
      • The full list of standard OPTIMADE properties.
      • _aflow_author Description: The name(s) of the author(s). (LATEX format)
        Type: string
    • structures
      • The full list of standard OPTIMADE properties.
      • _aflow_ael_applied_pressure Unit: GPa
        Description: Returns the applied pressure for the AEL calculations.
        Type: float
      • _aflow_ael_average_external_pressure Unit: GPa
        Description: Returns the average external pressure for the AEL calculations.
        Type: float
      • _aflow_ael_bulk_modulus_reuss Unit: GPa
        Description: Returns the bulk modulus calculated, using the Reuss method, by AEL.
        Type: float
      • _aflow_ael_bulk_modulus_voigt Unit: GPa
        Description: Returns the bulk modulus calculated, using the Voigt method, by AEL.
        Type: float
      • _aflow_ael_bulk_modulus_vrh Unit: GPa
        Description: Returns the bulk modulus calculated, using the Voigt-Reuss-Hill average, by AEL.
        Type: float
      • _aflow_ael_compliance_tensor Unit: GPa-1
        Description: Returns the compliance tensor calculated by AEL.
        Type: list
      • _aflow_ael_debye_temperature Unit: K
        Description: Returns the Debye temperature calculated by AEL.
        Type: float
      • _aflow_ael_elastic_anisotropy Description: Returns the elastic anisotropy calculated by AEL.
        Type: float
      • _aflow_ael_poisson_ratio Description: Returns the isotropic Poisson ratio calculated by AEL.
        Type: float
      • _aflow_ael_pughs_modulus_ratio Description: Returns the Pugh's modulus ratio calculated by AEL.
        Type: float
      • _aflow_ael_shear_modulus_reuss Unit: GPa
        Description: Returns the shear modulus calculated, using the Reuss method, by AEL.
        Type: float
      • _aflow_ael_shear_modulus_voigt Unit: GPa
        Description: Returns the shear modulus calculated, using the Voigt method, by AEL.
        Type: float
      • _aflow_ael_shear_modulus_vrh Unit: GPa
        Description: Returns the shear modulus calculated, using the Voigt-Reuss-Hill average, by AEL.
        Type: float
      • _aflow_ael_speed_of_sound_average Unit: m/s
        Description: Returns the average speed of sound calculated by AEL
        Type: float
      • _aflow_ael_speed_of_sound_longitudinal Unit: m/s
        Description: Returns the longitudinal speed of sound calculated by AEL
        Type: float
      • _aflow_ael_speed_of_sound_transverse Unit: m/s
        Description: Returns the transverse speed of sound calculated by AEL
        Type: float
      • _aflow_ael_speed_sound_average Unit: m/s
        Description: Returns the average speed of sound calculated by AEL
        Type: float
      • _aflow_ael_speed_sound_longitudinal Unit: m/s
        Description: Returns the longitudinal speed of sound calculated by AEL
        Type: float
      • _aflow_ael_speed_sound_transverse Unit: m/s
        Description: Returns the transverse speed of sound calculated by AEL
        Type: float
      • _aflow_ael_stiffness_tensor Unit: GPa
        Description: Returns the stiffness tensor calculated by AEL
        Type: list
      • _aflow_ael_youngs_modulus_vrh Unit: GPa
        Description: Returns the Young modulus calculated, using the Voigt-Reuss-Hill average, by AEL.
        Type: float
      • _aflow_aflow_prototype_label_orig Description: Returns the AFLOW prototype label for the unrelaxed structure.
        Type: string
      • _aflow_aflow_prototype_label_relax Description: Returns the AFLOW prototype label for the relaxed structure.
        Type: string
      • _aflow_aflow_prototype_parameters_orig Description: Returns the AFLOW prototype parameter labels and values for the unrelaxed structure.
        Type: string
      • _aflow_aflow_prototype_parameters_relax Description: Returns the AFLOW prototype parameter labels and values for the relaxed structure.
        Type: string
      • _aflow_aflow_prototype_params_list_orig Description: Returns the AFLOW prototype parameter labels for the unrelaxed structure.
        Type: list
      • _aflow_aflow_prototype_params_list_relax Description: Returns the AFLOW prototype parameter labels for the relaxed structure.
        Type: list
      • _aflow_aflow_prototype_params_values_orig Description: Returns the AFLOW prototype parameter values for the unrelaxed structure.
        Type: list
      • _aflow_aflow_prototype_params_values_relax Description: Returns the AFLOW prototype parameter values for the relaxed structure.
        Type: list
      • _aflow_aflow_version Description: Returns the version number of AFLOW used to perform the calculation.
        Type: string
      • _aflow_aflowlib_date Description: Returns the date when the AFLOW post-processor generated the entry in the library.
        Type: string
      • _aflow_aflowlib_entries Description: Returns the AFLOWLIB entries that matched the search criterion.
        Type: list
      • _aflow_aflowlib_entries_number Description: Returns the number AFLOWLIB entries that matched the search criterion.
        Type: float
      • _aflow_aflowlib_version Description: Returns the version of the AFLOW post-processor which generated the entry in the library.
        Type: string
      • _aflow_agl_acoustic_debye Unit: K
        Description: Returns the acoustic Debye temperature calculated by AGL.
        Type: float
      • _aflow_agl_bulk_modulus_isothermal_300k Unit: GPa
        Description: Returns the isothermal bulk modulus calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_bulk_modulus_static_300k Unit: GPa
        Description: Returns the static bulk modulus calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_debye Unit: K
        Description: Returns the Debye temperature calculated by AGL.
        Type: float
      • _aflow_agl_gruneisen Description: Returns the Grüneisen parameter calculated by AGL.
        Type: float
      • _aflow_agl_heat_capacity_cp_300k Unit: kB/cell
        Description: Returns the heat capacity per cell, at constant pressure, calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_heat_capacity_cv_300k Unit: kB/cell
        Description: Returns the heat capacity per cell, at constant volume, calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_poisson_ratio_source Description: Returns the source of the Poisson ratio used for AGL calculations.
        Type: string
      • _aflow_agl_thermal_conductivity_300k Unit: W m-1 K-1
        Description: Returns the thermal conductivity calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_thermal_expansion_300k Unit: K-1
        Description: Returns the thermal expansion coefficient calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_vibrational_entropy_300k_atom Unit: meV/(K atom)
        Description: Returns the vibrational entropy per atom calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_vibrational_entropy_300k_cell Unit: meV/(K cell)
        Description: Returns the vibrational entropy per cell calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_vibrational_free_energy_300k_atom Unit: meV/atom
        Description: Returns the vibrational free energy per atom calculated by AGL at 300 K.
        Type: float
      • _aflow_agl_vibrational_free_energy_300k_cell Unit: meV/cell
        Description: Returns the vibrational free energy per cell calculated by AGL at 300 K.
        Type: float
      • _aflow_auid Description: Returns the AFLOWLIB unique identifier (AUID) for the entry.
        Type: string
      • _aflow_aurl Description: Returns the AFLOWLIB uniform resource locator (AURL) for the entry.
        Type: string
      • _aflow_author Description: Returns the name (not necessarily an individual) and affiliation associated with authorship of the data.
        Type: list
      • _aflow_bader_atomic_volumes Unit: Å3
        Description: Returns the volume of each atom calculated by the Atoms in Molecules (AIM) Bader analysis.
        Type: list
      • _aflow_bader_net_charges Unit: e-
        Description: Returns the partial charge of each atom calculated by the Atoms in Molecules (AIM) Bader analysis.
        Type: list
      • _aflow_bravais_lattice_lattice_system Description: Returns the Bravais lattice of the lattice system for the relaxed structure.
        Type: string
      • _aflow_bravais_lattice_lattice_system_orig Description: Returns the Bravais lattice of the lattice system for the unrelaxed structure.
        Type: string
      • _aflow_bravais_lattice_lattice_type Description: Returns the lattice centering type for the relaxed structure.
        Type: string
      • _aflow_bravais_lattice_lattice_type_orig Description: Returns the lattice centering type for the unrelaxed structure.
        Type: string
      • _aflow_bravais_lattice_lattice_variation_type Description: Returns the Bravais lattice variation of the lattice system for the relaxed structure.
        Type: string
      • _aflow_bravais_lattice_lattice_variation_type_orig Description: Returns the Bravais lattice variation of the lattice system for the unrelaxed structure.
        Type: string
      • _aflow_bravais_lattice_orig Description: Returns the Bravais lattice of the crystal for the unrelaxed structure.
        Type: string
      • _aflow_bravais_lattice_relax Description: Returns the Bravais lattice of the crystal for the relaxed structure.
        Type: string
      • _aflow_bravais_superlattice_lattice_system Description: Returns the Bravais superlattice of the lattice system for the relaxed structure.
        Type: string
      • _aflow_bravais_superlattice_lattice_system_orig Description: Returns the Bravais superlattice of the lattice system for the unrelaxed structure.
        Type: string
      • _aflow_bravais_superlattice_lattice_type Description: Returns the Bravais superlattice centering type for the relaxed structure.
        Type: string
      • _aflow_bravais_superlattice_lattice_type_orig Description: Returns the Bravais superlattice centering type for the unrelaxed structure.
        Type: string
      • _aflow_bravais_superlattice_lattice_variation_type Description: Returns the Bravais superlattice variation of the lattice system for the relaxed structure.
        Type: string
      • _aflow_bravais_superlattice_lattice_variation_type_orig Description: Returns the Bravais superlattice variation of the lattice system for the unrelaxed structure
        Type: string
      • _aflow_calculation_cores Description: Returns the number of CPUs used by the calculation.
        Type: float
      • _aflow_calculation_memory Unit: MB
        Description: Returns the maximum RAM used by the calculation.
        Type: float
      • _aflow_calculation_time Unit: seconds
        Description: Returns the total time taken by the calculation.
        Type: float
      • _aflow_catalog Description: Returns the database name for the calculation.
        Type: string
      • _aflow_code Description: Returns the software name and version used to perform the calculation.
        Type: string
      • _aflow_composition Description: Returns the number of atoms per type in the simulation cell.
        Type: list
      • _aflow_compound Description: Returns the chemical formula of the structure.
        Type: string
      • _aflow_corresponding Description: Returns the name (not necessarily an individual) and affiliation associated with the data origin concerning correspondence about data.
        Type: list
      • _aflow_crystal_class Description: Returns the crystal class for the relaxed structure.
        Type: string
      • _aflow_crystal_class_orig Description: Returns the crystal class for the unrelaxed structure.
        Type: string
      • _aflow_crystal_family Description: Returns the crystal family for the relaxed structure.
        Type: string
      • _aflow_crystal_family_orig Description: Returns the crystal family for the unrelaxed structure.
        Type: string
      • _aflow_crystal_system Description: Returns the crystal system for the relaxed structure.
        Type: string
      • _aflow_crystal_system_orig Description: Returns the crystal system for the unrelaxed structure.
        Type: string
      • _aflow_data_api Description: Returns the REST API version for the entry.
        Type: string
      • _aflow_data_language Description: Gives the language of the data in AFLOWLIB.
        Type: list
      • _aflow_data_source Description: Returns the data source for the entry.
        Type: string
      • _aflow_delta_electronic_energy_convergence Unit: eV
        Description: Returns the change in total energy from the last step of the self-consistent field (SCF) iteration.
        Type: float
      • _aflow_delta_electronic_energy_threshold Unit: eV
        Description: Returns the threshold for the self-consistent field (SCF) convergence.
        Type: float
      • _aflow_density Unit: g/cm3
        Description: Returns the mass density of the unit cell.
        Type: float
      • _aflow_dft_type Description: Returns the level of theory used in the calculation, i.e., pseudopotential type, exchange-correlation functional used, and use of GW.
        Type: list
      • _aflow_eentropy_atom Unit: eV/atom
        Description: Returns the electronic entropy per atom used to converge the calculation.
        Type: float
      • _aflow_eentropy_cell Unit: eV/cell
        Description: Returns the electronic entropy per cell used to converge the calculation.
        Type: float
      • _aflow_egap Unit: eV
        Description: Returns the electronic band gap.
        Type: float
      • _aflow_egap_fit Unit: eV
        Description: Simple cross-validated correction (fit) of Egap.
        Type: float
      • _aflow_egap_type Description: Returns the electronic band gap type.
        Type: string
      • _aflow_energy_atom Unit: eV/atom
        Description: Returns the total ab initio energy per atom.
        Type: float
      • _aflow_energy_cell Unit: eV/cell
        Description: Returns the total ab initio energy per cell.
        Type: float
      • _aflow_energy_cutoff Unit: eV
        Description: Return the plane-wave energy cut-off used for the calculation.
        Type: float
      • _aflow_enthalpy_atom Unit: eV/atom
        Description: Returns the enthalpy per atom.
        Type: float
      • _aflow_enthalpy_cell Unit: eV/cell
        Description: Returns the enthalpy per cell.
        Type: float
      • _aflow_enthalpy_formation_atom Unit: eV/atom
        Description: Returns the formation enthalpy per atom.
        Type: float
      • _aflow_enthalpy_formation_cell Unit: eV/cell
        Description: Returns the formation enthalpy per cell.
        Type: float
      • _aflow_entropic_temperature Unit: K
        Description: Returns the entropic temperature.
        Type: float
      • _aflow_files Description: Returns the input and output files used in the simulation.
        Type: list
      • _aflow_forces Unit: eV/Å
        Description: Returns the forces on the atoms for the relaxed structure.
        Type: list
      • _aflow_geometry Description: Returns the lattice parameters of the relaxed simulation cell.
        Type: list
      • _aflow_geometry_orig Description: Returns the lattice parameters of the unrelaxed simulation cell.
        Type: list
      • _aflow_icsd_number Description: Returns the ICSD entry number
        Type: float
      • _aflow_keywords Description: This includes the list of keywords available in the entry, separated by commas.
        Type: list
      • _aflow_kpoints 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).
        Type: list
      • _aflow_kpoints_bands_nkpts Description: Returns the number of points, between the high-symmetry k-points, used for the band structure calculation.
        Type: float
      • _aflow_kpoints_bands_path Description: Returns the high-symmetry k-point path used for the band structure calculation.
        Type: list
      • _aflow_kpoints_relax Description: Returns the k-point grid used for the structural relaxation calculation.
        Type: list
      • _aflow_kpoints_static Description: Returns the k-point grid used for the static calculation.
        Type: list
      • _aflow_lattice_system_orig Description: Returns the lattice system for the unrelaxed structure.
        Type: string
      • _aflow_lattice_system_relax Description: Returns the lattice system for the relaxed structure.
        Type: string
      • _aflow_lattice_variation_orig Description: Returns the lattice variation for the unrelaxed structure.
        Type: string
      • _aflow_lattice_variation_relax Description: Returns the lattice variation for the relaxed structure.
        Type: string
      • _aflow_ldau_j Unit: eV
        Description: Returns the J parameters of the DFT+U calculation.
        Type: list
      • _aflow_ldau_l Description: Returns The orbitals of the DFT+U calculation.
        Type: list
      • _aflow_ldau_tluj Description: This vector of numbers contains the parameters of the DFT+U calculations, based on a corrective functional inspired by the Hubbard model.
        Type: list
      • _aflow_ldau_type Description: Returns the type of DFT+U calculation performed.
        Type: float
      • _aflow_ldau_u Unit: eV
        Description: Returns the U parameters of the DFT+U calculation.
        Type: list
      • _aflow_loop Description: Returns information about the type of post-processing that was performed.
        Type: list
      • _aflow_natoms Description: Returns the number of atoms in the simulation cell.
        Type: float
      • _aflow_nbondxx Unit: Å
        Description: Returns the nearest neighbors distances for the relaxed structure.
        Type: list
      • _aflow_node_cpu_cores Description: Returns information about the number of CPUs on the node/cluster where the calculation was performed.
        Type: float
      • _aflow_node_cpu_mhz Unit: MHz
        Description: Returns information about the speed of CPUs on the node/cluster where the calculation was performed.
        Type: float
      • _aflow_node_cpu_model Description: Returns information about the model of CPUs on the node/cluster where the calculation was performed.
        Type: string
      • _aflow_node_ram_gb Unit: Gb
        Description: Returns information about the RAM on the node/cluster where the calculation was performed.
        Type: float
      • _aflow_nspecies Description: Returns the number of unique species in the structure.
        Type: float
      • _aflow_pearson_symbol_orig Description: Returns the Pearson symbol for the unrelaxed structure.
        Type: string
      • _aflow_pearson_symbol_relax Description: Returns the Pearson symbol for the relaxed structure.
        Type: string
      • _aflow_pearson_symbol_superlattice Description: Returns the Pearson symbol of the superlattice for the relaxed structure.
        Type: string
      • _aflow_pearson_symbol_superlattice_orig Description: Returns the Pearson symbol of the superlattice for the unrelaxed structure.
        Type: string
      • _aflow_point_group_hermann_mauguin Description: Returns the point group, in Hermann-Mauguin notation, for the relaxed structure.
        Type: string
      • _aflow_point_group_hermann_mauguin_orig Description: Returns the point group, in Hermann-Mauguin notation, for the unrelaxed structure.
        Type: string
      • _aflow_point_group_orbifold Description: Returns the point group orbifold for the relaxed structure.
        Type: string
      • _aflow_point_group_orbifold_orig Description: Returns the point group orbifold for the unrelaxed structure.
        Type: string
      • _aflow_point_group_order Description: Returns the point group order for the relaxed structure.
        Type: float
      • _aflow_point_group_order_orig Description: Returns the point group order for the unrelaxed structure.
        Type: float
      • _aflow_point_group_schoenflies Description: Returns the point group, in Schoenflies notation, for the relaxed structure.
        Type: string
      • _aflow_point_group_schoenflies_orig Description: Returns the point group, in Schoenflies notation, for the unrelaxed structure.
        Type: string
      • _aflow_point_group_structure Description: Returns the point group structure for the relaxed structure.
        Type: string
      • _aflow_point_group_structure_orig Description: Returns the point group structure for the unrelaxed structure
        Type: string
      • _aflow_point_group_type Description: Returns the point group type for the relaxed structure.
        Type: string
      • _aflow_point_group_type_orig Description: Returns the point group type for the unrelaxed structure.
        Type: string
      • _aflow_positions_cartesian Unit: Å
        Description: Returns the Cartesian coordinates of the atoms for the relaxed structure.
        Type: list
      • _aflow_positions_fractional Description: Returns the fractional coordinates of the atoms for the relaxed structure.
        Type: list
      • _aflow_pressure Unit: kbar
        Description: Returns the hydrostatic pressure on the simulation cell for the unrelaxed structure.
        Type: float
      • _aflow_pressure_final Unit: kbar
        Description: Returns the hydrostatic pressure on the simulation cell for the relaxed structure.
        Type: float
      • _aflow_pressure_residual Unit: kbar
        Description: Returns the hydrostatic pressure, corrected by the Pulay stress, on the simulation cell for the relaxed structure.
        Type: float
      • _aflow_prototype Description: Returns the AFLOW prototype for the unrelaxed structure.
        Type: string
      • _aflow_pulay_stress Unit: kbar
        Description: Returns the Pulay stress correcton for the calculation.
        Type: float
      • _aflow_pullay_stress Unit: kbar
        Description: Returns the Pulay stress correction for the calculation.
        Type: float
      • _aflow_pv_atom Unit: eV/atom
        Description: Returns the pressure multiplied by volume per atom for the relaxed structure.
        Type: float
      • _aflow_pv_cell Unit: eV/cell
        Description: Returns the pressure multiplied by volume per atom for the relaxed structure.
        Type: float
      • _aflow_reciprocal_geometry Description: Returns the reciprocal lattice parameters of the relaxed simulation cell.
        Type: list
      • _aflow_reciprocal_geometry_orig Description: Returns the reciprocal lattice parameters of the unrelaxed simulation cell.
        Type: list
      • _aflow_reciprocal_lattice_type Description: Returns the reciprocal lattice centering type for the relaxed structure.
        Type: string
      • _aflow_reciprocal_lattice_type_orig Description: Returns the reciprocal lattice centering type for the unrelaxed structure.
        Type: string
      • _aflow_reciprocal_lattice_variation_type Description: Returns the reciprocal lattice centering type variation for the relaxed structure.
        Type: string
      • _aflow_reciprocal_lattice_variation_type_orig Description: Returns the reciprocal lattice centering type variation for the unrelaxed structure.
        Type: string
      • _aflow_reciprocal_volume_cell Unit: Å-3
        Description: Returns the volume of the reciprocal cell for the relaxed structure.
        Type: float
      • _aflow_reciprocal_volume_cell_orig Unit: Å-3
        Description: Returns the volume of the reciprocal cell for the unrelaxed structure.
        Type: float
      • _aflow_scintillation_attenuation_length Unit: cm
        Description: Returns the scintillation attenuation length.
        Type: float
      • _aflow_sg 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.
        Type: list
      • _aflow_sg2 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.
        Type: list
      • _aflow_spacegroup_orig Description: Returns the space group for the unrelaxed structure.
        Type: float
      • _aflow_spacegroup_relax Description: Returns the space group number for the relaxed structure.
        Type: float
      • _aflow_species Description: Returns the unique species.
        Type: list
      • _aflow_species_pp Description: Returns the pseudopotential of the species.
        Type: list
      • _aflow_species_pp_version Description: Returns the pseudopotential version of the species.
        Type: list
      • _aflow_species_pp_zval Unit: e-
        Description: Returns the number of valence electrons of the species.
        Type: list
      • _aflow_spin_atom Unit: μB/atom
        Description: Returns the magnetization of the simulation cell per atom
        Type: float
      • _aflow_spin_cell Unit: μB/cell
        Description: Returns the magnetization of the simulation cell.
        Type: float
      • _aflow_spind Unit: μB
        Description: Returns the magnetic moment on each atom.
        Type: list
      • _aflow_spind_magmom_orig Unit: μB
        Description: Returns the magnetic moment on each atom of the unrelaxed structure.
        Type: list
      • _aflow_spinf Unit: μB/cell
        Description: Returns the magnetization of the simulation cell, at the Fermi energy.
        Type: float
      • _aflow_sponsor Description: Returns information about funding agencies and other sponsors for the entry.
        Type: list
      • _aflow_stoich Description: Similar to composition, returns a comma delimited stoichiometry description of the structure entry in the calculated cell.
        Type: list
      • _aflow_stoichiometry Description: Returns the normalized composition of the structure.
        Type: list
      • _aflow_stress_tensor Unit: kbar
        Description: Returns the stress tensor for the relaxed structure.
        Type: list
      • _aflow_valence_cell_iupac Description: Returns the sum of the valence electrons, based on IUPAC standards, of the atoms in the simulation cell.
        Type: float
      • _aflow_valence_cell_std Description: Returns the sum of the valence electrons, based on the outermost shell(s), of the atoms in the simulation cell.
        Type: float
      • _aflow_volume_atom Unit: Å3/atom
        Description: Returns the volume per atom of the simulation cell for the relaxed structure.
        Type: float
      • _aflow_volume_cell Unit: Å3
        Description: Returns the volume of the simulation cell for the relaxed structure.
        Type: float
      • _aflow_wyckoff_letters Description: Returns the Wyckoff letters of each site for the relaxed structure.
        Type: list
      • _aflow_wyckoff_letters_orig Description: Returns the Wyckoff letters of each site for the unrelaxed structure.
        Type: list
      • _aflow_wyckoff_multiplicities Description: Returns the Wyckoff multiplicity of each site for the relaxed structure.
        Type: list
      • _aflow_wyckoff_multiplicities_orig Description: Returns the Wyckoff multiplicity of each site for the unrelaxed structure.
        Type: list
      • _aflow_wyckoff_positions Description: The Wyckoff positions of each site for the relaxed structure.
        Type: list
      • _aflow_wyckoff_positions_orig Description: The Wyckoff positions of each site for the unrelaxed structure.
        Type: list
      • _aflow_wyckoff_site_symmetries Description: Returns the Wyckoff symmetry of each site for the relaxed structure.
        Type: list
      • _aflow_wyckoff_site_symmetries_orig Description: Returns the Wyckoff symmetry of each site for the unrelaxed structure.
        Type: list

    Validation

    ValidationResults of validation Passed 47 / 58
    ❌ https://aflow.org/API/optimade/v1/structures?filter=id%20=%20%22aflow:00021a27b94d1e4d%22

    ResponseError: Filter for an individual 'id' returned 2 results, when only 1 was expected.


    ❌ https://aflow.org/API/optimade/v1/structures?filter=last_modified%20%3E=%20%222021-06-22T20:18:08Z%22

    ResponseError: Unable to perform mandatory query 'last_modified >= "2021-06-22T20:18:08Z"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_descriptive%20%3E%20%22Co1Hg2Pt1%22

    ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive > "Co1Hg2Pt1"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_reduced%20%3E=%20%22CoHg2Pt%22

    ResponseError: Unable to perform mandatory query 'chemical_formula_reduced >= "CoHg2Pt"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_anonymous%20%3E=%20%22A2BC%22

    ResponseError: Unable to perform mandatory query 'chemical_formula_anonymous >= "A2BC"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_hall

    ResponseError: Found unknown field 'space_group_hall' that did not start with provider prefix '_aflow_'


    ❌ https://aflow.org/API/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number

    ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_aflow_'


    ❌ https://aflow.org/API/optimade/v1/structures?filter=structure_features%20HAS%20%22disorder%22

    ResponseError: Unable to perform mandatory query 'structure_features HAS "disorder"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/references?filter=id%20%3E=%20%22aref:aflow_web%22

    ResponseError: Unable to perform mandatory query 'id >= "aref:aflow_web"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/references?filter=last_modified%20%3E=%20%222023-04-13T12:36:24Z%22

    ResponseError: Unable to perform mandatory query 'last_modified >= "2023-04-13T12:36:24Z"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    ❌ https://aflow.org/API/optimade/v1/references?filter=_crazyprovider_field=2

    ResponseError: Failed to handle field from unknown provider; should return without affecting filter results