OPTIMADE provider "Alexandria" (id: alexandria)
< back to the full provider list
General information
Short description: A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum.
Project homepage: https://alexandria.icams.rub.de
Index Meta-Database URL:
https://providers.optimade.org/index-metadbs/alexandria
Number of structures: 6,195,024
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
-
alexandria (
alexandria-pbe)https://alexandria.icams.rub.de/pbe
A dataset of 2.5m+ stable and metastable materials calculated with the PBE functionalProperties served by this database:
By entry type (click to expand):-
references
- The full list of standard OPTIMADE properties.
-
structures
- The full list of standard OPTIMADE properties.
-
_alexandria_band_gap
Unit: eV
Description: Electronic band gap.
Type: float
-
_alexandria_band_gap_direct
Unit: eV
Description: Direct electronic band.
Type: float
-
_alexandria_charges
Description: Atomic charges.
Type: float
-
_alexandria_decomposition
Unit: eV/atom
Description: Most likely decomposition channel.
Type: string
-
_alexandria_dos_ef
Unit: states/(eV*unit_cell)
Description: Density of electronic states at the Fermi energy.
Type: float
-
_alexandria_energy
Unit: eV
Description: Total energy of the structure.
Type: float
-
_alexandria_energy_corrected
Unit: eV
Description: Total energy including pymatgen corrections.
Type: float
-
_alexandria_forces
Unit: eV/Angstrom
Description: Forces on the atoms.
Type: float
-
_alexandria_formation_energy_per_atom
Unit: eV/atom
Description: Formation energy.
Type: float
-
_alexandria_hull_distance
Unit: eV/atom
Description: The distance from the global convex hull of thermodynamic stability.
Type: float
-
_alexandria_magnetic_moments
Unit: muB
Description: Local magnetic moments.
Type: float
-
_alexandria_magnetization
Unit: muB/unit_cell
Description: Total magnetization.
Type: float
-
_alexandria_phase_separation_energy
Unit: eV/atom
Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
Type: float
-
_alexandria_space_group
Description: Number of the space group.
Type: integer
-
_alexandria_stress_tensor
Unit: kbar
Description: Stresses on the cell.
Type: float
-
_alexandria_xc_functional
Description: The exchange-correlation functional used for the default values.
Type: string
Validation
ValidationResults of validation Passed 33 / 60
❌ https://alexandria.icams.rub.de/pbe/v1/structures?page_limit=4&response_fields=assemblies,nsites,elements_ratios,elements,immutable_id,structure_features,nelements,chemical_formula_anonymous,last_modified,cartesian_site_positions,lattice_vectors,species_at_sites,dimension_types,chemical_formula_reduced,chemical_formula_hill,nperiodic_dimensions,species,chemical_formula_descriptive
ResponseError: Request to 'structures?page_limit=4&response_fields=assemblies,nsites,elements_ratios,elements,immutable_id,structure_features,nelements,chemical_formula_anonymous,last_modified,cartesian_site_positions,lattice_vectors,species_at_sites,dimension_types,chemical_formula_reduced,chemical_formula_hill,nperiodic_dimensions,species,chemical_formula_descriptive' returned HTTP status code 500.
Additional details from implementation:
PoolError: connection pool exhausted (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1
ResponseError: Unable to test endpoint `page_limit` parameter.
❌ https://alexandria.icams.rub.de/pbe/v1/structures?page_limit=4&response_fields=assemblies,nsites,elements_ratios,elements,immutable_id,structure_features,nelements,chemical_formula_anonymous,last_modified,cartesian_site_positions,lattice_vectors,species_at_sites,dimension_types,chemical_formula_reduced,chemical_formula_hill,nperiodic_dimensions,species,chemical_formula_descriptive
ResponseError: Request failed
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=id%20CONTAINS%20%22agm000999966%22
ResponseError: Request to 'structures?filter=id CONTAINS "agm000999966"' returned HTTP status code 500.
Additional details from implementation:
QueryCanceled: canceling statement due to statement timeout
(N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=id%20CONTAINS%20%22agm000999966%22
ResponseError: Unable to perform mandatory query 'id CONTAINS "agm000999966"', which raised the error: ResponseError: Request to 'structures?filter=id CONTAINS "agm000999966"' returned HTTP status code 500.
Additional details from implementation:
QueryCanceled: canceling statement due to statement timeout
(N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Request to 'structures?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'last_modified' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'last_modified' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=elements%20HAS%20ANY%20%22B%22,%22Ca%22
ResponseError: Request to 'structures?filter=elements HAS ANY "B","Ca"' returned HTTP status code 500.
Additional details from implementation:
PoolError: connection pool exhausted (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=elements%20HAS%20ANY%20%22B%22,%22Ca%22
ResponseError: Unable to perform mandatory query 'elements HAS ANY "B","Ca"', which raised the error: ResponseError: Request to 'structures?filter=elements HAS ANY "B","Ca"' returned HTTP status code 500.
Additional details from implementation:
PoolError: connection pool exhausted (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nelements%20%3C%202
ResponseError: Request to 'structures?filter=nelements < 2' returned HTTP status code 500.
Additional details from implementation:
QueryCanceled: canceling statement due to statement timeout
(N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nelements%20%3C%202
ResponseError: Unable to perform mandatory query 'nelements < 2', which raised the error: ResponseError: Request to 'structures?filter=nelements < 2' returned HTTP status code 500.
Additional details from implementation:
QueryCanceled: canceling statement due to statement timeout
(N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_descriptive%20CONTAINS%20%22Ca1%20B12%22
ResponseError: Request to 'structures?filter=chemical_formula_descriptive CONTAINS "Ca1 B12"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'chemical_formula_descriptive' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_descriptive%20CONTAINS%20%22Ca1%20B12%22
ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive CONTAINS "Ca1 B12"', which raised the error: ResponseError: Request to 'structures?filter=chemical_formula_descriptive CONTAINS "Ca1 B12"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'chemical_formula_descriptive' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nperiodic_dimensions%20%3C%203
ResponseError: Request to 'structures?filter=nperiodic_dimensions < 3' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'nperiodic_dimensions' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nperiodic_dimensions%20%3C%203
ResponseError: Unable to perform mandatory query 'nperiodic_dimensions < 3', which raised the error: ResponseError: Request to 'structures?filter=nperiodic_dimensions < 3' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'nperiodic_dimensions' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=13%20%3E%20nsites
ResponseError: Request to 'structures?filter=13 > nsites' returned HTTP status code 500.
Additional details from implementation:
PoolError: connection pool exhausted (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=13%20%3E%20nsites
ResponseError: Unable to perform mandatory query '13 > nsites', which raised the error: ResponseError: Request to 'structures?filter=13 > nsites' returned HTTP status code 500.
Additional details from implementation:
PoolError: connection pool exhausted (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=structure_features%20HAS%20ANY%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
ResponseError: Request to 'structures?filter=structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'structure_features' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=structure_features%20HAS%20ANY%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
ResponseError: Unable to perform mandatory query 'structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"', which raised the error: ResponseError: Request to 'structures?filter=structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'structure_features' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=_crazyprovider_field=2
ResponseError: Request to 'structures?filter=_crazyprovider_field=2' returned HTTP status code 400.
Additional details from implementation:
Bad Request: '_crazyprovider_field' is not a filterable property for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=_crazyprovider_field=2
ResponseError: Failed to handle field from unknown provider; should return without affecting filter results
❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=id%20CONTAINS%20%2210.24435/materialscloud:m7-50%22
ResponseError: Request to 'references?filter=id CONTAINS "10.24435/materialscloud:m7-50"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=id%20CONTAINS%20%2210.24435/materialscloud:m7-50%22
ResponseError: Unable to perform mandatory query 'id CONTAINS "10.24435/materialscloud:m7-50"', which raised the error: ResponseError: Request to 'references?filter=id CONTAINS "10.24435/materialscloud:m7-50"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=_crazyprovider_field=2
ResponseError: Request to 'references?filter=_crazyprovider_field=2' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=_crazyprovider_field=2
ResponseError: Failed to handle field from unknown provider; should return without affecting filter results
-
-
alexandria (
alexandria-pbesol)https://alexandria.icams.rub.de/pbesol
A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionalsProperties served by this database:
By entry type (click to expand):-
references
- The full list of standard OPTIMADE properties.
-
structures
- The full list of standard OPTIMADE properties.
-
_alexandria_band_gap
Unit: eV
Description: Electronic band gap.
Type: float
-
_alexandria_band_gap_direct
Unit: eV
Description: Direct electronic band.
Type: float
-
_alexandria_charges
Description: Atomic charges.
Type: float
-
_alexandria_decomposition
Unit: eV/atom
Description: Most likely decomposition channel.
Type: string
-
_alexandria_dos_ef
Unit: states/(eV*unit_cell)
Description: Density of electronic states at the Fermi energy.
Type: float
-
_alexandria_energy
Unit: eV
Description: Total energy of the structure.
Type: float
-
_alexandria_energy_corrected
Unit: eV
Description: Total energy including pymatgen corrections.
Type: float
-
_alexandria_forces
Unit: eV/Angstrom
Description: Forces on the atoms.
Type: float
-
_alexandria_formation_energy_per_atom
Unit: eV/atom
Description: Formation energy.
Type: float
-
_alexandria_hull_distance
Unit: eV/atom
Description: The distance from the global convex hull of thermodynamic stability.
Type: float
-
_alexandria_magnetic_moments
Unit: muB
Description: Local magnetic moments.
Type: float
-
_alexandria_magnetization
Unit: muB/unit_cell
Description: Total magnetization.
Type: float
-
_alexandria_phase_separation_energy
Unit: eV/atom
Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
Type: float
-
_alexandria_scan_band_gap
Unit: eV
Description: Electronic band gap (calculated with SCAN).
Type: float
-
_alexandria_scan_band_gap_direct
Unit: eV
Description: Direct electronic band (calculated with SCAN).
Type: float
-
_alexandria_scan_charges
Description: Atomic charges (calculated with SCAN).
Type: float
-
_alexandria_scan_decomposition
Unit: eV/atom
Description: Most likely decomposition channel (calculated with SCAN).
Type: string
-
_alexandria_scan_dos_ef
Unit: states/(eV*unit_cell)
Description: Density of electronic states at the Fermi energy (calculated with SCAN).
Type: float
-
_alexandria_scan_energy
Unit: eV
Description: Total energy of the structure (calculated with SCAN).
Type: float
-
_alexandria_scan_energy_corrected
Unit: eV
Description: Total energy including pymatgen corrections (calculated with SCAN).
Type: float
-
_alexandria_scan_forces
Unit: eV/Angstrom
Description: Forces on the atoms (calculated with SCAN).
Type: float
-
_alexandria_scan_formation_energy_per_atom
Unit: eV/atom
Description: Formation energy (calculated with SCAN).
Type: float
-
_alexandria_scan_hull_distance
Unit: eV/atom
Description: The distance from the global convex hull of thermodynamic stability (calculated with SCAN).
Type: float
-
_alexandria_scan_magnetic_moments
Unit: muB
Description: Local magnetic moments (calculated with SCAN).
Type: float
-
_alexandria_scan_magnetization
Unit: muB/unit_cell
Description: Total magnetization (calculated with SCAN).
Type: float
-
_alexandria_scan_phase_separation_energy
Unit: eV/atom
Description: Phase separation energy (calculated with SCAN). If hull_distance > 0, it is identical to hull_distance.
Type: float
-
_alexandria_scan_stress_tensor
Unit: kbar
Description: Stresses on the cell (calculated with SCAN).
Type: float
-
_alexandria_space_group
Description: Number of the space group.
Type: integer
-
_alexandria_stress_tensor
Unit: kbar
Description: Stresses on the cell.
Type: float
-
_alexandria_xc_functional
Description: The exchange-correlation functional used for the default values.
Type: string
Validation
ValidationResults of validation Passed 50 / 66
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Request to 'structures?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'last_modified' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'last_modified' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=chemical_formula_descriptive%20CONTAINS%20%22Ba2%20Al1%20O4%22
ResponseError: Request to 'structures?filter=chemical_formula_descriptive CONTAINS "Ba2 Al1 O4"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'chemical_formula_descriptive' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=chemical_formula_descriptive%20CONTAINS%20%22Ba2%20Al1%20O4%22
ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive CONTAINS "Ba2 Al1 O4"', which raised the error: ResponseError: Request to 'structures?filter=chemical_formula_descriptive CONTAINS "Ba2 Al1 O4"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'chemical_formula_descriptive' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=nperiodic_dimensions%20%3C%203
ResponseError: Request to 'structures?filter=nperiodic_dimensions < 3' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'nperiodic_dimensions' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=nperiodic_dimensions%20%3C%203
ResponseError: Unable to perform mandatory query 'nperiodic_dimensions < 3', which raised the error: ResponseError: Request to 'structures?filter=nperiodic_dimensions < 3' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'nperiodic_dimensions' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=structure_features%20HAS%20ANY%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
ResponseError: Request to 'structures?filter=structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'structure_features' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=structure_features%20HAS%20ANY%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
ResponseError: Unable to perform mandatory query 'structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"', which raised the error: ResponseError: Request to 'structures?filter=structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: 'structure_features' is only available in responses, not in filter/sort, for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=_crazyprovider_field=2
ResponseError: Request to 'structures?filter=_crazyprovider_field=2' returned HTTP status code 400.
Additional details from implementation:
Bad Request: '_crazyprovider_field' is not a filterable property for this provider (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/structures?filter=_crazyprovider_field=2
ResponseError: Failed to handle field from unknown provider; should return without affecting filter results
❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=id%20CONTAINS%20%2210.1038/s41597-022-01177-w%22
ResponseError: Request to 'references?filter=id CONTAINS "10.1038/s41597-022-01177-w"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=id%20CONTAINS%20%2210.1038/s41597-022-01177-w%22
ResponseError: Unable to perform mandatory query 'id CONTAINS "10.1038/s41597-022-01177-w"', which raised the error: ResponseError: Request to 'references?filter=id CONTAINS "10.1038/s41597-022-01177-w"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=_crazyprovider_field=2
ResponseError: Request to 'references?filter=_crazyprovider_field=2' returned HTTP status code 400.
Additional details from implementation:
Bad Request: only filtering by 'id' is supported on /references (N/A)
❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=_crazyprovider_field=2
ResponseError: Failed to handle field from unknown provider; should return without affecting filter results
-