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
/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 endpointProperties 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 46 / 57
❌ https://aflow.org/API/optimade/v1/structures?filter=id%20%3C%20%22aflow:0001fba2879ad0aa%22
ResponseError: Unable to perform mandatory query 'id < "aflow:0001fba2879ad0aa"', which raised the error: AttributeError: 'str' object has no attribute 'get'
❌ https://aflow.org/API/optimade/v1/structures?filter=last_modified%20%3E=%20%222020-04-17T04:28:37Z%22
ResponseError: Unable to perform mandatory query 'last_modified >= "2020-04-17T04:28:37Z"', which raised the error: AttributeError: 'str' object has no attribute 'get'
❌ https://aflow.org/API/optimade/v1/structures?filter=elements%20HAS%20ALL%20%22Ag%22,%22Mo%22,%22Ta%22,%22Zr%22
ResponseError: Hit max retries (5) on request 'https://aflow.org/API/optimade/v1/structures?filter=elements HAS ALL "Ag","Mo","Ta","Zr"'.
Errors:
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
❌ https://aflow.org/API/optimade/v1/structures?filter=elements%20HAS%20ALL%20%22Ag%22,%22Mo%22,%22Ta%22,%22Zr%22
ResponseError: Unable to perform mandatory query 'elements HAS ALL "Ag","Mo","Ta","Zr"', which raised the error: ResponseError: Hit max retries (5) on request 'https://aflow.org/API/optimade/v1/structures?filter=elements HAS ALL "Ag","Mo","Ta","Zr"'.
Errors:
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
❌ https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_descriptive%20%3C%20%22Ag1Mo1Ta1Zr1%22
ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive < "Ag1Mo1Ta1Zr1"', 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%20CONTAINS%20%22aref:aflow_web%22
ResponseError: Unable to perform mandatory query 'id CONTAINS "aref:aflow_web"', which raised the error: AttributeError: 'str' object has no attribute 'get'
❌ https://aflow.org/API/optimade/v1/references?filter=last_modified%20CONTAINS%20%222023-04-13T12:36:24Z%22
ResponseError: Unable to perform mandatory query 'last_modified CONTAINS "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
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